From 7380f285c6b60e8f24eb751bf91cba912da0c709 Mon Sep 17 00:00:00 2001 From: groupAcoolmuc Date: Sun, 15 Dec 2024 16:28:45 +0100 Subject: [PATCH 001/136] Update CMakeLists.txt --- src/CMakeLists.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 4cf5c0a9..42513d48 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -1,4 +1,5 @@ include_directories(${CMAKE_CURRENT_SOURCE_DIR}) +include_directories(dss/dsshome1/lxc0B/di34miq/libs/xerces-c-3.3.0) ##### Collect all cpp files except MolSim.cpp ##### file(GLOB_RECURSE MY_SRC From f27a2a18217be46b808f74f978c244888a1339fa Mon Sep 17 00:00:00 2001 From: LRZ-SIM Funktionskennung Date: Sun, 15 Dec 2024 17:47:08 +0100 Subject: [PATCH 002/136] it now compiles --- src/CMakeLists.txt | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 42513d48..9190d77f 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -1,5 +1,7 @@ include_directories(${CMAKE_CURRENT_SOURCE_DIR}) -include_directories(dss/dsshome1/lxc0B/di34miq/libs/xerces-c-3.3.0) +set(XERCESC_DIR /dss/dsshome1/lxc0B/di34miq/xercesc) +include_directories(${XERCESC_DIR}/include) +link_directories(${XERCESC_DIR}/lib64) ##### Collect all cpp files except MolSim.cpp ##### file(GLOB_RECURSE MY_SRC @@ -16,10 +18,11 @@ add_library(MolSimLib target_link_libraries(MolSimLib PUBLIC - xerces-c spdlog::spdlog ) +target_link_libraries(MolSimLib PRIVATE xerces-c) + target_compile_features(MolSimLib PUBLIC cxx_std_17 ) From 94ddbbd661fdaf88991148dde9b213de0b8e6017 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sat, 21 Dec 2024 20:20:16 +0100 Subject: [PATCH 003/136] init Assignment5 --- README.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/README.md b/README.md index 6365a688..d80719e5 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,8 @@ MolSim - Group A === +Final Assignment + ## Dependencies - Cmake 3.10 From 01ced68445509d37f5136cee17f9b1d5bae51204 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sun, 22 Dec 2024 13:24:04 +0100 Subject: [PATCH 004/136] working membranes, working test, TODO: remove flags --- src/defs/Generators/CuboidGenerator.cpp | 38 ++++++++++++++++++++++++- src/defs/Particle.h | 6 ++++ tests/CMakeLists.txt | 3 +- tests/MembraneTest.cpp | 21 ++++++++++++++ 4 files changed, 66 insertions(+), 2 deletions(-) create mode 100644 tests/MembraneTest.cpp diff --git a/src/defs/Generators/CuboidGenerator.cpp b/src/defs/Generators/CuboidGenerator.cpp index f241f9a6..b7a6ae20 100644 --- a/src/defs/Generators/CuboidGenerator.cpp +++ b/src/defs/Generators/CuboidGenerator.cpp @@ -42,7 +42,8 @@ CuboidGenerator::CuboidGenerator(const dvec3 &corner, void CuboidGenerator::generate(std::vector &particles) { const int size = dimensions[0] * dimensions[1] * dimensions[2]; - particles.reserve(size); + const std::size_t offset = particles.size(); + particles.reserve(offset + size); DEBUG_PRINT("reserved: " + std::to_string(size) + "particles"); for (int i = 0; i < dimensions[0]; i++) { @@ -58,5 +59,40 @@ void CuboidGenerator::generate(std::vector &particles) { } } } +#define MEM +#ifdef MEM + for (int i = 0; i < dimensions[0]; i++) { + for (int j = 0; j < dimensions[1]; j++) { + for (int k = 0; k < dimensions[2]; k++) { + const std::size_t currentIndex = + i * dimensions[1] * dimensions[2] + j * dimensions[2] + k; + + // Iterate over all neighbors including diagonals + for (int di = -1; di <= 1; di++) { + for (int dj = -1; dj <= 1; dj++) { + for (int dk = -1; dk <= 1; dk++) { + if (di == 0 && dj == 0 && dk == 0) { + continue; + } + + const long ni = i + di; + const long nj = j + dj; + const long nk = k + dk; + + if (ni >= 0 && ni < dimensions[0] && nj >= 0 && + nj < dimensions[1] && nk >= 0 && nk < dimensions[2]) { + const long neighborIndex = ni * dimensions[1] * dimensions[2] + + nj * dimensions[2] + nk; + particles[currentIndex].neighbours.push_back( + particles[neighborIndex]); + } + } + } + } + } + } + } +#endif + DEBUG_PRINT("particles: " + std::to_string(particles.size())); } diff --git a/src/defs/Particle.h b/src/defs/Particle.h index 018a69ef..1dbf6d85 100644 --- a/src/defs/Particle.h +++ b/src/defs/Particle.h @@ -57,6 +57,12 @@ class Particle final { */ double sigma{}; + /** + * @brief neighbouring cells for the membranes + */ +public: + std::vector neighbours; + public: explicit Particle(int type = 0); diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index bc89f6ba..ca23032f 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -21,7 +21,8 @@ if (BUILD_TESTS) PeriodicBoundaryTest.cpp testUtil.h XmlReaderTest.cpp - ThermostatTest.cpp) + ThermostatTest.cpp + MembraneTest.cpp) target_link_libraries(MolSimTest MolSimLib GTest::gtest_main) include(GoogleTest) diff --git a/tests/MembraneTest.cpp b/tests/MembraneTest.cpp new file mode 100644 index 00000000..d98b4c5c --- /dev/null +++ b/tests/MembraneTest.cpp @@ -0,0 +1,21 @@ +// +// Created by jkr on 12/22/24. +// +#include + +#include "defs/Generators/CuboidGenerator.h" + +TEST(Membrane, 3x3) { + std::vector particles; + CuboidGenerator cuboid_generator({0, 0, 0}, {3, 3, 3}, 1.1225, 1.0, {0, 0, 0}, + 0.0, 5.0, 1.0, 1, false); + cuboid_generator.generate(particles); + + ASSERT_EQ(particles[13].neighbours.size(), 26); + + for (auto& particle : particles) { + std::cout << "Address of particle: " << &particle << std::endl; + std::cout << "Number of neighbours: " << particle.neighbours.size() + << std::endl; + } +} \ No newline at end of file From 337fc138efa6e1eaa75f91e427f3e57badb591e0 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Mon, 23 Dec 2024 17:08:43 +0100 Subject: [PATCH 005/136] Particle cleanup --- src/defs/Particle.cpp | 50 +++++++++++++++++++++---------------------- src/defs/Particle.h | 7 +++--- 2 files changed, 29 insertions(+), 28 deletions(-) diff --git a/src/defs/Particle.cpp b/src/defs/Particle.cpp index 46de5110..cfeb8f38 100644 --- a/src/defs/Particle.cpp +++ b/src/defs/Particle.cpp @@ -17,31 +17,27 @@ Particle::Particle(int type_arg) { old_f = {0., 0., 0.}; } -Particle::Particle(const Particle &other) { - x = other.x; - v = other.v; - f = other.f; - old_f = other.old_f; - m = other.m; - type = other.type; - epsilon = other.epsilon; - sigma = other.sigma; - // DEBUG_PRINT("Particle generated by copy!"); -} +Particle::Particle(const Particle &other) + : x(other.x), + v(other.v), + f(other.f), + old_f(other.old_f), + m(other.m), + type(other.type), + epsilon(other.epsilon), + sigma(other.sigma) {} Particle::Particle(const std::array &x_arg, const std::array &v_arg, const double m_arg, - const double _epsilon, const double _sigma, int _type) { - x = x_arg; - v = v_arg; - m = m_arg; - type = _type; - f = {0., 0., 0.}; - old_f = {0., 0., 0.}; - sigma = _sigma; - epsilon = _epsilon; - // DEBUG_PRINT("Particle generated!"); -} + const double _epsilon, const double _sigma, int _type) + : x(x_arg), + v(v_arg), + f({0, 0, 0}), + old_f({0.0, 0.0, 0.0}), + m(m_arg), + type(_type), + epsilon(_epsilon), + sigma(_sigma) {} Particle::Particle(const std::array &x_arg, const std::array &v_arg, @@ -58,7 +54,7 @@ Particle::Particle(const std::array &x_arg, epsilon(epsilon_arg), sigma(sigma_arg) {} -Particle::~Particle() { /*DEBUG_PRINT("Particle destructed!");*/ } +Particle::~Particle() = default; const std::array &Particle::getX() const { return x; } @@ -76,6 +72,10 @@ double Particle::getEpsilon() const { return epsilon; } double Particle::getSigma() const { return sigma; } +const std::vector &Particle::getNeighbours() const { + return neighbours; +} + void Particle::setF(const std::array &F) { f = F; } void Particle::setV(const std::array &V) { v = V; } @@ -84,9 +84,9 @@ void Particle::setX(const std::array &X) { x = X; } void Particle::setOldF(const dvec3 &oF) { old_f = oF; } -void Particle::setEpsilon(const double &Epsilon) { epsilon = Epsilon; } +void Particle::setEpsilon(const double &_epsilon) { epsilon = _epsilon; } -void Particle::setSigma(const double &Sigma) { sigma = Sigma; } +void Particle::setSigma(const double &_sigma) { sigma = _sigma; } void Particle::addV(const dvec3 &V) { v = v + V; } diff --git a/src/defs/Particle.h b/src/defs/Particle.h index 1dbf6d85..b443da02 100644 --- a/src/defs/Particle.h +++ b/src/defs/Particle.h @@ -58,10 +58,9 @@ class Particle final { double sigma{}; /** - * @brief neighbouring cells for the membranes + * neighbouring cells for the membranes */ -public: - std::vector neighbours; + std::vector neighbours{}; public: explicit Particle(int type = 0); @@ -98,6 +97,8 @@ class Particle final { [[nodiscard]] double getSigma() const; + [[nodiscard]] const std::vector &getNeighbours() const; + void setF(const std::array &F); void setX(const std::array &X); From 6ff1e5b5ef58fb0a35ccfbee4175812d6cb17c6e Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Mon, 23 Dec 2024 19:50:29 +0100 Subject: [PATCH 006/136] tests, diagonal and primitive force --- src/CMakeLists.txt | 2 ++ src/defs/Generators/CuboidGenerator.cpp | 7 ++++--- src/defs/Particle.cpp | 6 +++++- src/defs/Particle.h | 6 ++++-- src/forces/HarmonicForce.cpp | 17 +++++++++++++++++ src/forces/HarmonicForce.h | 23 +++++++++++++++++++++++ tests/MembraneTest.cpp | 11 +++++++++-- 7 files changed, 64 insertions(+), 8 deletions(-) create mode 100644 src/forces/HarmonicForce.cpp create mode 100644 src/forces/HarmonicForce.h diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 4cf5c0a9..e761c0c4 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -11,6 +11,8 @@ list(REMOVE_ITEM MY_SRC "${CMAKE_CURRENT_SOURCE_DIR}/MolSim.cpp") add_library(MolSimLib ${MY_SRC} + forces/HarmonicForce.cpp + forces/HarmonicForce.h ) target_link_libraries(MolSimLib diff --git a/src/defs/Generators/CuboidGenerator.cpp b/src/defs/Generators/CuboidGenerator.cpp index b7a6ae20..22d95ce7 100644 --- a/src/defs/Generators/CuboidGenerator.cpp +++ b/src/defs/Generators/CuboidGenerator.cpp @@ -82,9 +82,10 @@ void CuboidGenerator::generate(std::vector &particles) { if (ni >= 0 && ni < dimensions[0] && nj >= 0 && nj < dimensions[1] && nk >= 0 && nk < dimensions[2]) { const long neighborIndex = ni * dimensions[1] * dimensions[2] + - nj * dimensions[2] + nk; - particles[currentIndex].neighbours.push_back( - particles[neighborIndex]); + nj * dimensions[2] + nk; + const bool isDiagonal = (di != 0) + (dj != 0) + (dk != 0) > 1; + particles[currentIndex].pushBackNeighbour( + isDiagonal, particles[neighborIndex]); } } } diff --git a/src/defs/Particle.cpp b/src/defs/Particle.cpp index cfeb8f38..dfec740f 100644 --- a/src/defs/Particle.cpp +++ b/src/defs/Particle.cpp @@ -72,7 +72,7 @@ double Particle::getEpsilon() const { return epsilon; } double Particle::getSigma() const { return sigma; } -const std::vector &Particle::getNeighbours() const { +const std::vector> &Particle::getNeighbours() const { return neighbours; } @@ -88,6 +88,10 @@ void Particle::setEpsilon(const double &_epsilon) { epsilon = _epsilon; } void Particle::setSigma(const double &_sigma) { sigma = _sigma; } +void Particle::pushBackNeighbour(bool diag, Particle &particle) { + neighbours.emplace_back(diag, particle); +} + void Particle::addV(const dvec3 &V) { v = v + V; } void Particle::subV(const dvec3 &V) { v = v - V; } diff --git a/src/defs/Particle.h b/src/defs/Particle.h index b443da02..b4e6a5c7 100644 --- a/src/defs/Particle.h +++ b/src/defs/Particle.h @@ -60,7 +60,7 @@ class Particle final { /** * neighbouring cells for the membranes */ - std::vector neighbours{}; + std::vector> neighbours{}; public: explicit Particle(int type = 0); @@ -97,7 +97,7 @@ class Particle final { [[nodiscard]] double getSigma() const; - [[nodiscard]] const std::vector &getNeighbours() const; + [[nodiscard]] const std::vector> &getNeighbours() const; void setF(const std::array &F); @@ -111,6 +111,8 @@ class Particle final { void setSigma(const double &sigma); + void pushBackNeighbour(bool diag, Particle &particle); + void updateForceInTime(); void subV(const dvec3 &V); diff --git a/src/forces/HarmonicForce.cpp b/src/forces/HarmonicForce.cpp new file mode 100644 index 00000000..fdc1272c --- /dev/null +++ b/src/forces/HarmonicForce.cpp @@ -0,0 +1,17 @@ +// +// Created by jkr on 12/23/24. +// + +#include "HarmonicForce.h" + +#include "utils/ArrayUtils.h" + +dvec3 HarmonicForce::applyForce(const Particle& p) const { + dvec3 force_acc = {0.0, 0.0, 0.0}; + for (const auto& ppair : p.getNeighbours()) { + dvec3 rv = ppair.second.getX() - p.getX(); + const double r = ArrayUtils::L2Norm(rv); + force_acc = force_acc + k * (r - (ppair ? sr_0 : r_0)) * ((1.0 / r) * rv); + } + return force_acc; +} diff --git a/src/forces/HarmonicForce.h b/src/forces/HarmonicForce.h new file mode 100644 index 00000000..e67dcacc --- /dev/null +++ b/src/forces/HarmonicForce.h @@ -0,0 +1,23 @@ +// +// Created by jkr on 12/23/24. +// + +#ifndef HARMONICFORCE_H +#define HARMONICFORCE_H +#include + +#include "SingularForce.h" + +class HarmonicForce : public SingularForce { + private: + double k{}; + double r_0{}; + double sr_0 = std::sqrt(2) * r_0; + + public: + explicit HarmonicForce(const double k, const double r_0) : k(k), r_0(r_0) {} + + [[nodiscard]] dvec3 applyForce(const Particle& p) const override; +}; + +#endif // HARMONICFORCE_H diff --git a/tests/MembraneTest.cpp b/tests/MembraneTest.cpp index d98b4c5c..8ff958f0 100644 --- a/tests/MembraneTest.cpp +++ b/tests/MembraneTest.cpp @@ -5,17 +5,24 @@ #include "defs/Generators/CuboidGenerator.h" +/** + * Tests that each particle has the correct number of neighbours for the full + * 3x3 case + */ TEST(Membrane, 3x3) { std::vector particles; CuboidGenerator cuboid_generator({0, 0, 0}, {3, 3, 3}, 1.1225, 1.0, {0, 0, 0}, 0.0, 5.0, 1.0, 1, false); cuboid_generator.generate(particles); - ASSERT_EQ(particles[13].neighbours.size(), 26); + ASSERT_EQ(particles[13].getNeighbours().size(), 26); + ASSERT_EQ(particles[13].getNeighbours()[0].first, true); + ASSERT_EQ(particles[13].getNeighbours()[1].first, true); + ASSERT_EQ(particles[13].getNeighbours()[4].first, false); for (auto& particle : particles) { std::cout << "Address of particle: " << &particle << std::endl; - std::cout << "Number of neighbours: " << particle.neighbours.size() + std::cout << "Number of neighbours: " << particle.getNeighbours().size() << std::endl; } } \ No newline at end of file From 1311ad62d017aa783d5423df72dbdc0af6fdc3e2 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Wed, 25 Dec 2024 21:05:04 +0100 Subject: [PATCH 007/136] forces and input, xmlreader --- input/input.xsd | 8 + input/week51.xml | 71 ++++++++ src/CMakeLists.txt | 2 + src/defs/Simulation.h | 5 +- src/defs/containers/LinkedCellsContainer.cpp | 4 +- src/forces/HarmonicForce.cpp | 6 +- src/forces/LennardJonesCutoff.cpp | 5 + src/forces/LennardJonesCutoff.h | 19 +++ src/io/file/in/xml/XmlReader.cpp | 7 + src/io/file/in/xml/input.cxx | 169 ++++++++++++++++++- src/io/file/in/xml/input.hxx | 78 ++++++++- 11 files changed, 364 insertions(+), 10 deletions(-) create mode 100644 input/week51.xml create mode 100644 src/forces/LennardJonesCutoff.cpp create mode 100644 src/forces/LennardJonesCutoff.h diff --git a/input/input.xsd b/input/input.xsd index fb0d77f2..ad1a85e8 100644 --- a/input/input.xsd +++ b/input/input.xsd @@ -126,6 +126,7 @@ + @@ -139,6 +140,13 @@ + + + + + + + diff --git a/input/week51.xml b/input/week51.xml new file mode 100644 index 00000000..bb5badc1 --- /dev/null +++ b/input/week51.xml @@ -0,0 +1,71 @@ + + + + + + + 148 + 148 + 148 + + 4.0 + + + + + + + + + + + + + + + + + + + + + + + + + + 2.2 + 300 + + + 0.01 + 500 + false + + + + + 0 + 0 + 0 + + + 15 + 15 + 1.5 + + + 50 + 50 + 1 + + 1 + 2.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index e761c0c4..7cbfd1db 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -13,6 +13,8 @@ add_library(MolSimLib ${MY_SRC} forces/HarmonicForce.cpp forces/HarmonicForce.h + forces/LennardJonesCutoff.cpp + forces/LennardJonesCutoff.h ) target_link_libraries(MolSimLib diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index 23732f94..68380713 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -41,7 +41,10 @@ struct SingularGravityConfig { double g{}; }; -struct HarmonicForceConfig {}; +struct HarmonicForceConfig { + double r_0{}; + double k{}; +}; struct LennardJonesConfig {}; diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index d6a2740a..79959809 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -165,7 +165,7 @@ void LinkedCellsContainer::imposeInvariant() { // to iterate over the halo cells of Reflective Boundaries // accessible, 4 instead of 6 - for (size_t dimension = 0; dimension < 4; ++dimension) { + for (size_t dimension = 0; dimension < 6; ++dimension) { switch (boundaries[dimension]) { case LinkedCellsConfig::BoundaryType::Outflow: { // clear halo @@ -217,7 +217,7 @@ void LinkedCellsContainer::imposeInvariant() { ivec3 cell_coordinates = cellIndexToCoord(cell_index); // change 3 to 9 for 3D - for (std::size_t i = 0; i < 3; ++i) { + for (std::size_t i = 0; i < 9; ++i) { ivec3 offset = index_offsets[problematic_dimension][i]; const ivec3 cell_to_check = cell_coordinates + offset; bool is_adjacent_cell; diff --git a/src/forces/HarmonicForce.cpp b/src/forces/HarmonicForce.cpp index fdc1272c..8e5142ef 100644 --- a/src/forces/HarmonicForce.cpp +++ b/src/forces/HarmonicForce.cpp @@ -8,10 +8,10 @@ dvec3 HarmonicForce::applyForce(const Particle& p) const { dvec3 force_acc = {0.0, 0.0, 0.0}; - for (const auto& ppair : p.getNeighbours()) { - dvec3 rv = ppair.second.getX() - p.getX(); + for (const auto& [fst, snd] : p.getNeighbours()) { + dvec3 rv = snd.getX() - p.getX(); const double r = ArrayUtils::L2Norm(rv); - force_acc = force_acc + k * (r - (ppair ? sr_0 : r_0)) * ((1.0 / r) * rv); + force_acc = force_acc + k * (r - (fst ? sr_0 : r_0)) * ((1.0 / r) * rv); } return force_acc; } diff --git a/src/forces/LennardJonesCutoff.cpp b/src/forces/LennardJonesCutoff.cpp new file mode 100644 index 00000000..fba475a8 --- /dev/null +++ b/src/forces/LennardJonesCutoff.cpp @@ -0,0 +1,5 @@ +// +// Created by jkr on 12/25/24. +// + +#include "LennardJonesCutoff.h" diff --git a/src/forces/LennardJonesCutoff.h b/src/forces/LennardJonesCutoff.h new file mode 100644 index 00000000..5057cf12 --- /dev/null +++ b/src/forces/LennardJonesCutoff.h @@ -0,0 +1,19 @@ +// +// Created by jkr on 12/25/24. +// + +#ifndef LENNARDJONESCUTOFF_H +#define LENNARDJONESCUTOFF_H +#include "InteractiveForce.h" + +class LennardJonesCutoff final : public InteractiveForce { + private: + double r_cutoff{}; + + public: + explicit LennardJonesCutoff(const double r_cutoff) : r_cutoff(r_cutoff) {} + + dvec3 directionalForce(Particle& p1, Particle& p2) const override; +}; + +#endif // LENNARDJONESCUTOFF_H diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 60bd2aba..96b996c2 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -71,6 +71,13 @@ void XmlReader::read(std::vector& particles, simulation_parameters.singular_force_types.emplace_back( SingularGravityConfig{singular_force.SingularGravity()->g().get()}); } + if (auto& singular_force = metadata.force(); + singular_force.HarmonicForce().present()) { + simulation_parameters.singular_force_types.emplace_back( + HarmonicForceConfig{singular_force.HarmonicForce()->r_0(), + singular_force.HarmonicForce()->k()}); + DEBUG_PRINT("Using HarmonicForce"); + } if (metadata.checkpoint().present()) { loadCheckpoint(metadata.checkpoint().get(), particles); } diff --git a/src/io/file/in/xml/input.cxx b/src/io/file/in/xml/input.cxx index ffaea0cc..7555c2b7 100644 --- a/src/io/file/in/xml/input.cxx +++ b/src/io/file/in/xml/input.cxx @@ -625,6 +625,26 @@ void ForceType::SingularGravity(::std::auto_ptr x) { this->SingularGravity_.set(x); } +const ForceType::HarmonicForce_optional& ForceType::HarmonicForce() const { + return this->HarmonicForce_; +} + +ForceType::HarmonicForce_optional& ForceType::HarmonicForce() { + return this->HarmonicForce_; +} + +void ForceType::HarmonicForce(const HarmonicForce_type& x) { + this->HarmonicForce_.set(x); +} + +void ForceType::HarmonicForce(const HarmonicForce_optional& x) { + this->HarmonicForce_ = x; +} + +void ForceType::HarmonicForce(::std::auto_ptr x) { + this->HarmonicForce_.set(x); +} + // GravityType // @@ -644,6 +664,27 @@ void SingularGravityType::g(const g_type& x) { this->g_.set(x); } void SingularGravityType::g(const g_optional& x) { this->g_ = x; } +// HarmonicForceType +// + +const HarmonicForceType::r_0_type& HarmonicForceType::r_0() const { + return this->r_0_.get(); +} + +HarmonicForceType::r_0_type& HarmonicForceType::r_0() { + return this->r_0_.get(); +} + +void HarmonicForceType::r_0(const r_0_type& x) { this->r_0_.set(x); } + +const HarmonicForceType::k_type& HarmonicForceType::k() const { + return this->k_.get(); +} + +HarmonicForceType::k_type& HarmonicForceType::k() { return this->k_.get(); } + +void HarmonicForceType::k(const k_type& x) { this->k_.set(x); } + // ThermostatType // @@ -2079,21 +2120,24 @@ ForceType::ForceType() : ::xml_schema::type(), Gravity_(this), LennardJones_(this), - SingularGravity_(this) {} + SingularGravity_(this), + HarmonicForce_(this) {} ForceType::ForceType(const ForceType& x, ::xml_schema::flags f, ::xml_schema::container* c) : ::xml_schema::type(x, f, c), Gravity_(x.Gravity_, f, this), LennardJones_(x.LennardJones_, f, this), - SingularGravity_(x.SingularGravity_, f, this) {} + SingularGravity_(x.SingularGravity_, f, this), + HarmonicForce_(x.HarmonicForce_, f, this) {} ForceType::ForceType(const ::xercesc::DOMElement& e, ::xml_schema::flags f, ::xml_schema::container* c) : ::xml_schema::type(e, f | ::xml_schema::flags::base, c), Gravity_(this), LennardJones_(this), - SingularGravity_(this) { + SingularGravity_(this), + HarmonicForce_(this) { if ((f & ::xml_schema::flags::base) == 0) { ::xsd::cxx::xml::dom::parser p(e, true, false, false); this->parse(p, f); @@ -2142,6 +2186,18 @@ void ForceType::parse(::xsd::cxx::xml::dom::parser& p, } } + // HarmonicForce + // + if (n.name() == "HarmonicForce" && n.namespace_().empty()) { + ::std::auto_ptr r( + HarmonicForce_traits::create(i, f, this)); + + if (!this->HarmonicForce_) { + this->HarmonicForce_.set(r); + continue; + } + } + break; } } @@ -2157,6 +2213,7 @@ ForceType& ForceType::operator=(const ForceType& x) { this->Gravity_ = x.Gravity_; this->LennardJones_ = x.LennardJones_; this->SingularGravity_ = x.SingularGravity_; + this->HarmonicForce_ = x.HarmonicForce_; } return *this; @@ -2276,6 +2333,83 @@ SingularGravityType& SingularGravityType::operator=( SingularGravityType::~SingularGravityType() {} +// HarmonicForceType +// + +HarmonicForceType::HarmonicForceType(const r_0_type& r_0, const k_type& k) + : ::xml_schema::type(), r_0_(r_0, this), k_(k, this) {} + +HarmonicForceType::HarmonicForceType(const HarmonicForceType& x, + ::xml_schema::flags f, + ::xml_schema::container* c) + : ::xml_schema::type(x, f, c), r_0_(x.r_0_, f, this), k_(x.k_, f, this) {} + +HarmonicForceType::HarmonicForceType(const ::xercesc::DOMElement& e, + ::xml_schema::flags f, + ::xml_schema::container* c) + : ::xml_schema::type(e, f | ::xml_schema::flags::base, c), + r_0_(this), + k_(this) { + if ((f & ::xml_schema::flags::base) == 0) { + ::xsd::cxx::xml::dom::parser p(e, true, false, false); + this->parse(p, f); + } +} + +void HarmonicForceType::parse(::xsd::cxx::xml::dom::parser& p, + ::xml_schema::flags f) { + for (; p.more_content(); p.next_content(false)) { + const ::xercesc::DOMElement& i(p.cur_element()); + const ::xsd::cxx::xml::qualified_name n( + ::xsd::cxx::xml::dom::name(i)); + + // r_0 + // + if (n.name() == "r_0" && n.namespace_().empty()) { + if (!r_0_.present()) { + this->r_0_.set(r_0_traits::create(i, f, this)); + continue; + } + } + + // k + // + if (n.name() == "k" && n.namespace_().empty()) { + if (!k_.present()) { + this->k_.set(k_traits::create(i, f, this)); + continue; + } + } + + break; + } + + if (!r_0_.present()) { + throw ::xsd::cxx::tree::expected_element("r_0", ""); + } + + if (!k_.present()) { + throw ::xsd::cxx::tree::expected_element("k", ""); + } +} + +HarmonicForceType* HarmonicForceType::_clone(::xml_schema::flags f, + ::xml_schema::container* c) const { + return new class HarmonicForceType(*this, f, c); +} + +HarmonicForceType& HarmonicForceType::operator=(const HarmonicForceType& x) { + if (this != &x) { + static_cast< ::xml_schema::type&>(*this) = x; + this->r_0_ = x.r_0_; + this->k_ = x.k_; + } + + return *this; +} + +HarmonicForceType::~HarmonicForceType() {} + // ThermostatType // @@ -3364,6 +3498,15 @@ void operator<<(::xercesc::DOMElement& e, const ForceType& i) { s << *i.SingularGravity(); } + + // HarmonicForce + // + if (i.HarmonicForce()) { + ::xercesc::DOMElement& s( + ::xsd::cxx::xml::dom::create_element("HarmonicForce", e)); + + s << *i.HarmonicForce(); + } } void operator<<(::xercesc::DOMElement& e, const GravityType& i) { @@ -3394,6 +3537,26 @@ void operator<<(::xercesc::DOMElement& e, const SingularGravityType& i) { } } +void operator<<(::xercesc::DOMElement& e, const HarmonicForceType& i) { + e << static_cast(i); + + // r_0 + // + { + ::xercesc::DOMElement& s(::xsd::cxx::xml::dom::create_element("r_0", e)); + + s << ::xml_schema::as_decimal(i.r_0()); + } + + // k + // + { + ::xercesc::DOMElement& s(::xsd::cxx::xml::dom::create_element("k", e)); + + s << ::xml_schema::as_decimal(i.k()); + } +} + void operator<<(::xercesc::DOMElement& e, const ThermostatType& i) { e << static_cast(i); diff --git a/src/io/file/in/xml/input.hxx b/src/io/file/in/xml/input.hxx index 870c8a35..ce7d86a7 100644 --- a/src/io/file/in/xml/input.hxx +++ b/src/io/file/in/xml/input.hxx @@ -50,7 +50,7 @@ #include #if (XSD_INT_VERSION != 4000000L) -//#error XSD runtime version mismatch +// #error XSD runtime version mismatch #endif #include @@ -254,6 +254,7 @@ class ForceType; class GravityType; class LennardJonesForce; class SingularGravityType; +class HarmonicForceType; class ThermostatType; class simulation; class cuboids; @@ -1235,6 +1236,23 @@ class ForceType : public ::xml_schema::type { void SingularGravity(::std::auto_ptr p); + // HarmonicForce + // + typedef ::HarmonicForceType HarmonicForce_type; + typedef ::xsd::cxx::tree::optional HarmonicForce_optional; + typedef ::xsd::cxx::tree::traits + HarmonicForce_traits; + + const HarmonicForce_optional& HarmonicForce() const; + + HarmonicForce_optional& HarmonicForce(); + + void HarmonicForce(const HarmonicForce_type& x); + + void HarmonicForce(const HarmonicForce_optional& x); + + void HarmonicForce(::std::auto_ptr p); + // Constructors. // ForceType(); @@ -1261,6 +1279,7 @@ class ForceType : public ::xml_schema::type { Gravity_optional Gravity_; LennardJones_optional LennardJones_; SingularGravity_optional SingularGravity_; + HarmonicForce_optional HarmonicForce_; }; class GravityType : public ::xml_schema::type { @@ -1355,6 +1374,61 @@ class SingularGravityType : public ::xml_schema::type { g_optional g_; }; +class HarmonicForceType : public ::xml_schema::type { + public: + // r_0 + // + typedef ::xml_schema::decimal r_0_type; + typedef ::xsd::cxx::tree::traits + r_0_traits; + + const r_0_type& r_0() const; + + r_0_type& r_0(); + + void r_0(const r_0_type& x); + + // k + // + typedef ::xml_schema::decimal k_type; + typedef ::xsd::cxx::tree::traits + k_traits; + + const k_type& k() const; + + k_type& k(); + + void k(const k_type& x); + + // Constructors. + // + HarmonicForceType(const r_0_type&, const k_type&); + + HarmonicForceType(const ::xercesc::DOMElement& e, ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + HarmonicForceType(const HarmonicForceType& x, ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + virtual HarmonicForceType* _clone(::xml_schema::flags f = 0, + ::xml_schema::container* c = 0) const; + + HarmonicForceType& operator=(const HarmonicForceType& x); + + virtual ~HarmonicForceType(); + + // Implementation. + // + protected: + void parse(::xsd::cxx::xml::dom::parser&, ::xml_schema::flags); + + protected: + ::xsd::cxx::tree::one r_0_; + ::xsd::cxx::tree::one k_; +}; + class ThermostatType : public ::xml_schema::type { public: // T_init @@ -1803,6 +1877,8 @@ void operator<<(::xml_schema::list_stream&, const LennardJonesForce&); void operator<<(::xercesc::DOMElement&, const SingularGravityType&); +void operator<<(::xercesc::DOMElement&, const HarmonicForceType&); + void operator<<(::xercesc::DOMElement&, const ThermostatType&); void operator<<(::xercesc::DOMElement&, const simulation&); From f36222c1ebddee954c836f2136ed1314ccf68e26 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Wed, 25 Dec 2024 21:19:46 +0100 Subject: [PATCH 008/136] looks weird for now --- src/forces/LennardJones.cpp | 3 +++ src/forces/LennardJonesCutoff.cpp | 4 ++++ 2 files changed, 7 insertions(+) diff --git a/src/forces/LennardJones.cpp b/src/forces/LennardJones.cpp index 17916c5d..d7e6d3f6 100644 --- a/src/forces/LennardJones.cpp +++ b/src/forces/LennardJones.cpp @@ -10,6 +10,9 @@ dvec3 LennardJones::directionalForce(Particle& p1, Particle& p2) const { const dvec3 rv = p2.getX() - p1.getX(); const double r = ArrayUtils::L2Norm(rv); const double sigma = (p1.getSigma() + p2.getSigma()) / 2; + if (r > sigma * 1.1225) { + return {0, 0, 0}; + } const double epsilon = std::sqrt(p1.getEpsilon() * p2.getEpsilon()); const double sr = sigma / r; const double sr6 = std::pow(sr, 6); diff --git a/src/forces/LennardJonesCutoff.cpp b/src/forces/LennardJonesCutoff.cpp index fba475a8..51269e7b 100644 --- a/src/forces/LennardJonesCutoff.cpp +++ b/src/forces/LennardJonesCutoff.cpp @@ -3,3 +3,7 @@ // #include "LennardJonesCutoff.h" + +dvec3 LennardJonesCutoff::directionalForce(Particle& p1, Particle& p2) const { + +} From e2f58a881bfa73158a34db13f582dbaacb6cccde Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 26 Dec 2024 15:59:02 +0100 Subject: [PATCH 009/136] idx force --- src/CMakeLists.txt | 2 ++ src/defs/Generators/CuboidGenerator.cpp | 9 +++++++++ src/defs/Generators/CuboidGenerator.h | 8 ++++++++ src/forces/IndexForce.cpp | 11 +++++++++++ src/forces/IndexForce.h | 26 +++++++++++++++++++++++++ src/io/file/in/xml/XmlReader.cpp | 4 ++++ 6 files changed, 60 insertions(+) create mode 100644 src/forces/IndexForce.cpp create mode 100644 src/forces/IndexForce.h diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 7cbfd1db..cce4b6e4 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -15,6 +15,8 @@ add_library(MolSimLib forces/HarmonicForce.h forces/LennardJonesCutoff.cpp forces/LennardJonesCutoff.h + forces/IndexForce.cpp + forces/IndexForce.h ) target_link_libraries(MolSimLib diff --git a/src/defs/Generators/CuboidGenerator.cpp b/src/defs/Generators/CuboidGenerator.cpp index 22d95ce7..01666165 100644 --- a/src/defs/Generators/CuboidGenerator.cpp +++ b/src/defs/Generators/CuboidGenerator.cpp @@ -97,3 +97,12 @@ void CuboidGenerator::generate(std::vector &particles) { DEBUG_PRINT("particles: " + std::to_string(particles.size())); } + +std::vector CuboidGenerator::getIndeces(const std::vector& two_d_indeces) const { + std::vector indeces; + for (auto [fst, snd, thd] : two_d_indeces) { + indeces.push_back((fst * dimensions[0] * dimensions[2]) + + (snd * dimensions[2]) + thd); + } + return indeces; +} diff --git a/src/defs/Generators/CuboidGenerator.h b/src/defs/Generators/CuboidGenerator.h index 7ca7b348..d9a53bea 100644 --- a/src/defs/Generators/CuboidGenerator.h +++ b/src/defs/Generators/CuboidGenerator.h @@ -57,6 +57,14 @@ class CuboidGenerator final : public ParticleGenerator { * this cuboid is saved in */ void generate(std::vector &particles) override; + + /** + * @brief Converts 3 to 1 D indeces + * @param two_d_indeces 3 D indeces + * @return 1 D indeces + */ + [[nodiscard]] std::vector getIndeces( + const std::vector &two_d_indeces) const; }; #endif // CUBOIDGENERATOR_H diff --git a/src/forces/IndexForce.cpp b/src/forces/IndexForce.cpp new file mode 100644 index 00000000..e105953a --- /dev/null +++ b/src/forces/IndexForce.cpp @@ -0,0 +1,11 @@ +// +// Created by jkr on 12/26/24. +// + +#include "IndexForce.h" + +void IndexForce::applyForce(std::vector& particles) { + for (const auto idx : indeces) { + particles[idx].addF(force_values); + } +} diff --git a/src/forces/IndexForce.h b/src/forces/IndexForce.h new file mode 100644 index 00000000..f3e5c546 --- /dev/null +++ b/src/forces/IndexForce.h @@ -0,0 +1,26 @@ +// +// Created by jkr on 12/26/24. +// + +#ifndef INDEXFORCE_H +#define INDEXFORCE_H + +#include + +#include "defs/containers/ParticleContainer.h" + +class IndexForce { + private: + std::vector indeces{}; + double time{}; + dvec3 force_values{}; + + public: + explicit IndexForce(const std::vector& indeces, const double time, + const dvec3& force_values) + : indeces(indeces), time(time), force_values(force_values) {} + + void applyForce(std::vector& particles); +}; + +#endif // INDEXFORCE_H diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 96b996c2..250dd043 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -78,6 +78,10 @@ void XmlReader::read(std::vector& particles, singular_force.HarmonicForce()->k()}); DEBUG_PRINT("Using HarmonicForce"); } + // if (auto& index_force = metadata.force(); + // index_force.IndexForce().present()) { + // + // } if (metadata.checkpoint().present()) { loadCheckpoint(metadata.checkpoint().get(), particles); } From 3c6aab429b6e3a0ea32bf157124585f1701c918f Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Fri, 27 Dec 2024 15:15:07 +0100 Subject: [PATCH 010/136] force selection and xml input for index force --- input/input.xsd | 10 ++ src/MolSim.cpp | 7 + src/defs/Simulation.h | 8 + src/forces/IndexForce.h | 20 ++- src/io/file/in/xml/XmlReader.cpp | 19 ++- src/io/file/in/xml/input.cxx | 267 ++++++++++++++++++++++++++++++- src/io/file/in/xml/input.hxx | 108 +++++++++++++ 7 files changed, 429 insertions(+), 10 deletions(-) diff --git a/input/input.xsd b/input/input.xsd index ad1a85e8..aff8a752 100644 --- a/input/input.xsd +++ b/input/input.xsd @@ -127,6 +127,7 @@ + @@ -147,6 +148,15 @@ + + + + + + + + + diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 82d29fab..cd6f9489 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -6,6 +6,7 @@ #include "defs/containers/DirectSumContainer.h" #include "defs/containers/LinkedCellsContainer.h" #include "forces/Gravity.h" +#include "forces/IndexForce.h" #include "forces/LennardJones.h" #include "forces/SingularGravity.h" #include "io/CLArgumentParser.h" @@ -94,6 +95,12 @@ int main(const int argc, char* argv[]) { SpdWrapper::get()->error("Unrecognized singular force"); } } + std::vector> index_forces; + for (const auto& config : arguments.index_force_configs) { + const auto& [ids, time, force_values, dims] = config; + index_forces.push_back( + std::make_unique(ids, time, force_values, dims)); + } VerletIntegrator verlet_integrator(interactive_forces, singular_forces, arguments.delta_t); diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index 68380713..a46770d1 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -46,6 +46,13 @@ struct HarmonicForceConfig { double k{}; }; +struct IndexForceConfig { + std::vector indeces{}; + double ent_time{}; + dvec3 force_values{}; + ivec3 domain{}; +}; + struct LennardJonesConfig {}; struct GravityConfig {}; @@ -78,6 +85,7 @@ struct Arguments { std::variant container_data; std::vector singular_force_types; std::vector interactive_force_types; + std::vector index_force_configs; }; /** diff --git a/src/forces/IndexForce.h b/src/forces/IndexForce.h index f3e5c546..ec19d84f 100644 --- a/src/forces/IndexForce.h +++ b/src/forces/IndexForce.h @@ -14,13 +14,27 @@ class IndexForce { std::vector indeces{}; double time{}; dvec3 force_values{}; + ivec3 dimensions{}; public: - explicit IndexForce(const std::vector& indeces, const double time, - const dvec3& force_values) - : indeces(indeces), time(time), force_values(force_values) {} + explicit IndexForce(const std::vector& indeces, const double time, + const dvec3& force_values, const ivec3& dimensions) + : indeces(getIndeces(indeces)), + time(time), + force_values(force_values), + dimensions(dimensions) {} void applyForce(std::vector& particles); + + [[nodiscard]] std::vector getIndeces( + const std::vector& two_d_indeces) const { + std::vector indeces; + for (auto [fst, snd, thd] : two_d_indeces) { + indeces.push_back((fst * dimensions[0] * dimensions[2]) + + (snd * dimensions[2]) + thd); + } + return indeces; + } }; #endif // INDEXFORCE_H diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 250dd043..1a449928 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -78,10 +78,21 @@ void XmlReader::read(std::vector& particles, singular_force.HarmonicForce()->k()}); DEBUG_PRINT("Using HarmonicForce"); } - // if (auto& index_force = metadata.force(); - // index_force.IndexForce().present()) { - // - // } + if (auto& index_force = metadata.force(); + index_force.IndexForce().present()) { + std::vector indices{}; + for (auto& i : index_force.IndexForce()->index()) { + indices.push_back(unwrapVec(i, "index")); + } + simulation_parameters.index_force_configs.emplace_back(IndexForceConfig{ + indices, + index_force.IndexForce()->time(), + unwrapVec( + index_force.IndexForce()->force_values(), "force_values"), + unwrapVec( + index_force.IndexForce()->dimensions(), "dimensions"), + }); + } if (metadata.checkpoint().present()) { loadCheckpoint(metadata.checkpoint().get(), particles); } diff --git a/src/io/file/in/xml/input.cxx b/src/io/file/in/xml/input.cxx index 7555c2b7..25911dc9 100644 --- a/src/io/file/in/xml/input.cxx +++ b/src/io/file/in/xml/input.cxx @@ -645,6 +645,26 @@ void ForceType::HarmonicForce(::std::auto_ptr x) { this->HarmonicForce_.set(x); } +const ForceType::IndexForce_optional& ForceType::IndexForce() const { + return this->IndexForce_; +} + +ForceType::IndexForce_optional& ForceType::IndexForce() { + return this->IndexForce_; +} + +void ForceType::IndexForce(const IndexForce_type& x) { + this->IndexForce_.set(x); +} + +void ForceType::IndexForce(const IndexForce_optional& x) { + this->IndexForce_ = x; +} + +void ForceType::IndexForce(::std::auto_ptr x) { + this->IndexForce_.set(x); +} + // GravityType // @@ -685,6 +705,57 @@ HarmonicForceType::k_type& HarmonicForceType::k() { return this->k_.get(); } void HarmonicForceType::k(const k_type& x) { this->k_.set(x); } +// IndexForceType +// + +const IndexForceType::index_sequence& IndexForceType::index() const { + return this->index_; +} + +IndexForceType::index_sequence& IndexForceType::index() { return this->index_; } + +void IndexForceType::index(const index_sequence& s) { this->index_ = s; } + +const IndexForceType::time_type& IndexForceType::time() const { + return this->time_.get(); +} + +IndexForceType::time_type& IndexForceType::time() { return this->time_.get(); } + +void IndexForceType::time(const time_type& x) { this->time_.set(x); } + +const IndexForceType::force_values_type& IndexForceType::force_values() const { + return this->force_values_.get(); +} + +IndexForceType::force_values_type& IndexForceType::force_values() { + return this->force_values_.get(); +} + +void IndexForceType::force_values(const force_values_type& x) { + this->force_values_.set(x); +} + +void IndexForceType::force_values(::std::auto_ptr x) { + this->force_values_.set(x); +} + +const IndexForceType::dimensions_type& IndexForceType::dimensions() const { + return this->dimensions_.get(); +} + +IndexForceType::dimensions_type& IndexForceType::dimensions() { + return this->dimensions_.get(); +} + +void IndexForceType::dimensions(const dimensions_type& x) { + this->dimensions_.set(x); +} + +void IndexForceType::dimensions(::std::auto_ptr x) { + this->dimensions_.set(x); +} + // ThermostatType // @@ -2121,7 +2192,8 @@ ForceType::ForceType() Gravity_(this), LennardJones_(this), SingularGravity_(this), - HarmonicForce_(this) {} + HarmonicForce_(this), + IndexForce_(this) {} ForceType::ForceType(const ForceType& x, ::xml_schema::flags f, ::xml_schema::container* c) @@ -2129,7 +2201,8 @@ ForceType::ForceType(const ForceType& x, ::xml_schema::flags f, Gravity_(x.Gravity_, f, this), LennardJones_(x.LennardJones_, f, this), SingularGravity_(x.SingularGravity_, f, this), - HarmonicForce_(x.HarmonicForce_, f, this) {} + HarmonicForce_(x.HarmonicForce_, f, this), + IndexForce_(x.IndexForce_, f, this) {} ForceType::ForceType(const ::xercesc::DOMElement& e, ::xml_schema::flags f, ::xml_schema::container* c) @@ -2137,7 +2210,8 @@ ForceType::ForceType(const ::xercesc::DOMElement& e, ::xml_schema::flags f, Gravity_(this), LennardJones_(this), SingularGravity_(this), - HarmonicForce_(this) { + HarmonicForce_(this), + IndexForce_(this) { if ((f & ::xml_schema::flags::base) == 0) { ::xsd::cxx::xml::dom::parser p(e, true, false, false); this->parse(p, f); @@ -2198,6 +2272,17 @@ void ForceType::parse(::xsd::cxx::xml::dom::parser& p, } } + // IndexForce + // + if (n.name() == "IndexForce" && n.namespace_().empty()) { + ::std::auto_ptr r(IndexForce_traits::create(i, f, this)); + + if (!this->IndexForce_) { + this->IndexForce_.set(r); + continue; + } + } + break; } } @@ -2214,6 +2299,7 @@ ForceType& ForceType::operator=(const ForceType& x) { this->LennardJones_ = x.LennardJones_; this->SingularGravity_ = x.SingularGravity_; this->HarmonicForce_ = x.HarmonicForce_; + this->IndexForce_ = x.IndexForce_; } return *this; @@ -2410,6 +2496,132 @@ HarmonicForceType& HarmonicForceType::operator=(const HarmonicForceType& x) { HarmonicForceType::~HarmonicForceType() {} +// IndexForceType +// + +IndexForceType::IndexForceType(const time_type& time, + const force_values_type& force_values, + const dimensions_type& dimensions) + : ::xml_schema::type(), + index_(this), + time_(time, this), + force_values_(force_values, this), + dimensions_(dimensions, this) {} + +IndexForceType::IndexForceType(const time_type& time, + ::std::auto_ptr force_values, + ::std::auto_ptr dimensions) + : ::xml_schema::type(), + index_(this), + time_(time, this), + force_values_(force_values, this), + dimensions_(dimensions, this) {} + +IndexForceType::IndexForceType(const IndexForceType& x, ::xml_schema::flags f, + ::xml_schema::container* c) + : ::xml_schema::type(x, f, c), + index_(x.index_, f, this), + time_(x.time_, f, this), + force_values_(x.force_values_, f, this), + dimensions_(x.dimensions_, f, this) {} + +IndexForceType::IndexForceType(const ::xercesc::DOMElement& e, + ::xml_schema::flags f, + ::xml_schema::container* c) + : ::xml_schema::type(e, f | ::xml_schema::flags::base, c), + index_(this), + time_(this), + force_values_(this), + dimensions_(this) { + if ((f & ::xml_schema::flags::base) == 0) { + ::xsd::cxx::xml::dom::parser p(e, true, false, false); + this->parse(p, f); + } +} + +void IndexForceType::parse(::xsd::cxx::xml::dom::parser& p, + ::xml_schema::flags f) { + for (; p.more_content(); p.next_content(false)) { + const ::xercesc::DOMElement& i(p.cur_element()); + const ::xsd::cxx::xml::qualified_name n( + ::xsd::cxx::xml::dom::name(i)); + + // index + // + if (n.name() == "index" && n.namespace_().empty()) { + ::std::auto_ptr r(index_traits::create(i, f, this)); + + this->index_.push_back(r); + continue; + } + + // time + // + if (n.name() == "time" && n.namespace_().empty()) { + if (!time_.present()) { + this->time_.set(time_traits::create(i, f, this)); + continue; + } + } + + // force_values + // + if (n.name() == "force_values" && n.namespace_().empty()) { + ::std::auto_ptr r( + force_values_traits::create(i, f, this)); + + if (!force_values_.present()) { + this->force_values_.set(r); + continue; + } + } + + // dimensions + // + if (n.name() == "dimensions" && n.namespace_().empty()) { + ::std::auto_ptr r(dimensions_traits::create(i, f, this)); + + if (!dimensions_.present()) { + this->dimensions_.set(r); + continue; + } + } + + break; + } + + if (!time_.present()) { + throw ::xsd::cxx::tree::expected_element("time", ""); + } + + if (!force_values_.present()) { + throw ::xsd::cxx::tree::expected_element("force_values", ""); + } + + if (!dimensions_.present()) { + throw ::xsd::cxx::tree::expected_element("dimensions", ""); + } +} + +IndexForceType* IndexForceType::_clone(::xml_schema::flags f, + ::xml_schema::container* c) const { + return new class IndexForceType(*this, f, c); +} + +IndexForceType& IndexForceType::operator=(const IndexForceType& x) { + if (this != &x) { + static_cast< ::xml_schema::type&>(*this) = x; + this->index_ = x.index_; + this->time_ = x.time_; + this->force_values_ = x.force_values_; + this->dimensions_ = x.dimensions_; + } + + return *this; +} + +IndexForceType::~IndexForceType() {} + // ThermostatType // @@ -3507,6 +3719,15 @@ void operator<<(::xercesc::DOMElement& e, const ForceType& i) { s << *i.HarmonicForce(); } + + // IndexForce + // + if (i.IndexForce()) { + ::xercesc::DOMElement& s( + ::xsd::cxx::xml::dom::create_element("IndexForce", e)); + + s << *i.IndexForce(); + } } void operator<<(::xercesc::DOMElement& e, const GravityType& i) { @@ -3557,6 +3778,46 @@ void operator<<(::xercesc::DOMElement& e, const HarmonicForceType& i) { } } +void operator<<(::xercesc::DOMElement& e, const IndexForceType& i) { + e << static_cast(i); + + // index + // + for (IndexForceType::index_const_iterator b(i.index().begin()), + n(i.index().end()); + b != n; ++b) { + ::xercesc::DOMElement& s(::xsd::cxx::xml::dom::create_element("index", e)); + + s << *b; + } + + // time + // + { + ::xercesc::DOMElement& s(::xsd::cxx::xml::dom::create_element("time", e)); + + s << ::xml_schema::as_decimal(i.time()); + } + + // force_values + // + { + ::xercesc::DOMElement& s( + ::xsd::cxx::xml::dom::create_element("force_values", e)); + + s << i.force_values(); + } + + // dimensions + // + { + ::xercesc::DOMElement& s( + ::xsd::cxx::xml::dom::create_element("dimensions", e)); + + s << i.dimensions(); + } +} + void operator<<(::xercesc::DOMElement& e, const ThermostatType& i) { e << static_cast(i); diff --git a/src/io/file/in/xml/input.hxx b/src/io/file/in/xml/input.hxx index ce7d86a7..84e3bbd9 100644 --- a/src/io/file/in/xml/input.hxx +++ b/src/io/file/in/xml/input.hxx @@ -255,6 +255,7 @@ class GravityType; class LennardJonesForce; class SingularGravityType; class HarmonicForceType; +class IndexForceType; class ThermostatType; class simulation; class cuboids; @@ -1253,6 +1254,22 @@ class ForceType : public ::xml_schema::type { void HarmonicForce(::std::auto_ptr p); + // IndexForce + // + typedef ::IndexForceType IndexForce_type; + typedef ::xsd::cxx::tree::optional IndexForce_optional; + typedef ::xsd::cxx::tree::traits IndexForce_traits; + + const IndexForce_optional& IndexForce() const; + + IndexForce_optional& IndexForce(); + + void IndexForce(const IndexForce_type& x); + + void IndexForce(const IndexForce_optional& x); + + void IndexForce(::std::auto_ptr p); + // Constructors. // ForceType(); @@ -1280,6 +1297,7 @@ class ForceType : public ::xml_schema::type { LennardJones_optional LennardJones_; SingularGravity_optional SingularGravity_; HarmonicForce_optional HarmonicForce_; + IndexForce_optional IndexForce_; }; class GravityType : public ::xml_schema::type { @@ -1429,6 +1447,94 @@ class HarmonicForceType : public ::xml_schema::type { ::xsd::cxx::tree::one k_; }; +class IndexForceType : public ::xml_schema::type { + public: + // index + // + typedef ::Ivec3Type index_type; + typedef ::xsd::cxx::tree::sequence index_sequence; + typedef index_sequence::iterator index_iterator; + typedef index_sequence::const_iterator index_const_iterator; + typedef ::xsd::cxx::tree::traits index_traits; + + const index_sequence& index() const; + + index_sequence& index(); + + void index(const index_sequence& s); + + // time + // + typedef ::xml_schema::decimal time_type; + typedef ::xsd::cxx::tree::traits + time_traits; + + const time_type& time() const; + + time_type& time(); + + void time(const time_type& x); + + // force_values + // + typedef ::Dvec3Type force_values_type; + typedef ::xsd::cxx::tree::traits force_values_traits; + + const force_values_type& force_values() const; + + force_values_type& force_values(); + + void force_values(const force_values_type& x); + + void force_values(::std::auto_ptr p); + + // dimensions + // + typedef ::Ivec3Type dimensions_type; + typedef ::xsd::cxx::tree::traits dimensions_traits; + + const dimensions_type& dimensions() const; + + dimensions_type& dimensions(); + + void dimensions(const dimensions_type& x); + + void dimensions(::std::auto_ptr p); + + // Constructors. + // + IndexForceType(const time_type&, const force_values_type&, + const dimensions_type&); + + IndexForceType(const time_type&, ::std::auto_ptr, + ::std::auto_ptr); + + IndexForceType(const ::xercesc::DOMElement& e, ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + IndexForceType(const IndexForceType& x, ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + virtual IndexForceType* _clone(::xml_schema::flags f = 0, + ::xml_schema::container* c = 0) const; + + IndexForceType& operator=(const IndexForceType& x); + + virtual ~IndexForceType(); + + // Implementation. + // + protected: + void parse(::xsd::cxx::xml::dom::parser&, ::xml_schema::flags); + + protected: + index_sequence index_; + ::xsd::cxx::tree::one time_; + ::xsd::cxx::tree::one force_values_; + ::xsd::cxx::tree::one dimensions_; +}; + class ThermostatType : public ::xml_schema::type { public: // T_init @@ -1879,6 +1985,8 @@ void operator<<(::xercesc::DOMElement&, const SingularGravityType&); void operator<<(::xercesc::DOMElement&, const HarmonicForceType&); +void operator<<(::xercesc::DOMElement&, const IndexForceType&); + void operator<<(::xercesc::DOMElement&, const ThermostatType&); void operator<<(::xercesc::DOMElement&, const simulation&); From c2cde99ccf2f47462d33a63e379f94b45b5d8b5c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Sat, 18 Jan 2025 15:49:38 +0100 Subject: [PATCH 011/136] inlining particle --- src/defs/Particle.cpp | 41 ++--------------------------------------- src/defs/Particle.h | 39 ++++++++++++++++++++------------------- 2 files changed, 22 insertions(+), 58 deletions(-) diff --git a/src/defs/Particle.cpp b/src/defs/Particle.cpp index 46de5110..9c458ce8 100644 --- a/src/defs/Particle.cpp +++ b/src/defs/Particle.cpp @@ -9,6 +9,7 @@ #include "utils/ArrayUtils.h" #include "utils/SpdWrapper.h" +#include "debug/debug_print.h" Particle::Particle(int type_arg) { type = type_arg; @@ -58,45 +59,7 @@ Particle::Particle(const std::array &x_arg, epsilon(epsilon_arg), sigma(sigma_arg) {} -Particle::~Particle() { /*DEBUG_PRINT("Particle destructed!");*/ } - -const std::array &Particle::getX() const { return x; } - -const std::array &Particle::getV() const { return v; } - -const std::array &Particle::getF() const { return f; } - -const std::array &Particle::getOldF() const { return old_f; } - -double Particle::getM() const { return m; } - -int Particle::getType() const { return type; } - -double Particle::getEpsilon() const { return epsilon; } - -double Particle::getSigma() const { return sigma; } - -void Particle::setF(const std::array &F) { f = F; } - -void Particle::setV(const std::array &V) { v = V; } - -void Particle::setX(const std::array &X) { x = X; } - -void Particle::setOldF(const dvec3 &oF) { old_f = oF; } - -void Particle::setEpsilon(const double &Epsilon) { epsilon = Epsilon; } - -void Particle::setSigma(const double &Sigma) { sigma = Sigma; } - -void Particle::addV(const dvec3 &V) { v = v + V; } - -void Particle::subV(const dvec3 &V) { v = v - V; } - -void Particle::mulV(const double &scalar) { v = scalar * v; } - -void Particle::addF(const dvec3 &F) { f = f + F; } - -void Particle::subF(const dvec3 &F) { f = f - F; } +Particle::~Particle() { DEBUG_PRINT("Particle destructed!"); } void Particle::updateForceInTime() { old_f = f; diff --git a/src/defs/Particle.h b/src/defs/Particle.h index 018a69ef..e1d43bf4 100644 --- a/src/defs/Particle.h +++ b/src/defs/Particle.h @@ -11,6 +11,7 @@ #include #include "defs/types.h" +#include "utils/ArrayUtils.h" class Particle final { private: @@ -76,45 +77,45 @@ class Particle final { ~Particle(); - [[nodiscard]] const std::array &getX() const; + [[nodiscard]] const std::array &getX() const { return x; } - [[nodiscard]] const std::array &getV() const; + [[nodiscard]] const std::array &getV() const { return v; } - [[nodiscard]] const std::array &getF() const; + [[nodiscard]] const std::array &getF() const { return f; } - [[nodiscard]] const std::array &getOldF() const; + [[nodiscard]] const std::array &getOldF() const { return old_f; } - [[nodiscard]] double getM() const; + [[nodiscard]] double getM() const { return m; } - [[nodiscard]] int getType() const; + [[nodiscard]] int getType() const { return type; } - [[nodiscard]] double getEpsilon() const; + [[nodiscard]] double getEpsilon() const { return epsilon; } - [[nodiscard]] double getSigma() const; + [[nodiscard]] double getSigma() const { return sigma; } - void setF(const std::array &F); + void setF(const std::array &F) { f = F; } - void setX(const std::array &X); + void setX(const std::array &X) { x = X; } - void setV(const std::array &V); + void setV(const std::array &V) { v = V; } - void setOldF(const dvec3 &oF); + void setOldF(const dvec3 &oF) { old_f = oF; } - void setEpsilon(const double &epsilon); + void setEpsilon(const double &new_epsilon) { epsilon = new_epsilon; } - void setSigma(const double &sigma); + void setSigma(const double &new_sigma) { sigma = new_sigma; } void updateForceInTime(); - void subV(const dvec3 &V); + void subV(const dvec3 &V) { v = v - V; } - void addV(const dvec3 &V); + void addV(const dvec3 &V) { v = v + V; } - void mulV(const double &scalar); + void mulV(const double &scalar) { v = scalar * v; } - void addF(const dvec3 &F); + void addF(const dvec3 &F) { f = f + F; } - void subF(const dvec3 &F); + void subF(const dvec3 &F) { f = f - F; } bool operator==(const Particle &other) const; From ec1949e417b35d990ed11f5d57f0b090bd14cbf9 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Sat, 18 Jan 2025 15:50:10 +0100 Subject: [PATCH 012/136] add optimizations from cnpc --- src/forces/LennardJones.cpp | 17 ++++++++--------- tests/PeriodicBoundaryTest.cpp | 10 +++++----- 2 files changed, 13 insertions(+), 14 deletions(-) diff --git a/src/forces/LennardJones.cpp b/src/forces/LennardJones.cpp index 17916c5d..15dcc998 100644 --- a/src/forces/LennardJones.cpp +++ b/src/forces/LennardJones.cpp @@ -7,16 +7,15 @@ #include "utils/SpdWrapper.h" dvec3 LennardJones::directionalForce(Particle& p1, Particle& p2) const { - const dvec3 rv = p2.getX() - p1.getX(); - const double r = ArrayUtils::L2Norm(rv); - const double sigma = (p1.getSigma() + p2.getSigma()) / 2; + const dvec3 r = p2.getX() - p1.getX(); + const double rsquared = r[0] * r[0] + r[1] * r[1] + r[2] * r[2]; + const double sigmasquareddivrsquared = std::pow(p1.getSigma() + p2.getSigma(), 2) / (4 * rsquared); const double epsilon = std::sqrt(p1.getEpsilon() * p2.getEpsilon()); - const double sr = sigma / r; - const double sr6 = std::pow(sr, 6); - const double sr12 = std::pow(sr6, 2); - const double force_magnitude = - 24 * epsilon * (sr6 - 2 * sr12) / std::pow(r, 2); - return force_magnitude * rv; + const double sr3 = std::pow(sigmasquareddivrsquared, 3); + const double sr6 = 2 * std::pow(sr3, 2); + const double force_magnitude = 24 * epsilon * (sr3 - sr6) / rsquared; + + return force_magnitude * r; } double LennardJones::simpleForce(const Particle& p, const double distance) { diff --git a/tests/PeriodicBoundaryTest.cpp b/tests/PeriodicBoundaryTest.cpp index 26598eb0..0ad6566d 100644 --- a/tests/PeriodicBoundaryTest.cpp +++ b/tests/PeriodicBoundaryTest.cpp @@ -394,9 +394,9 @@ TEST(PeriodicBoundaryForce, offsetXY1) { // compare that the force with offset is equal to what is the force in theory const dvec3 accounted_particle_distance = q->getX() - p->getX() + particle_offset; - ASSERT_EQ(LennardJones::directionalForceWithOffset( + DVEC3_NEAR(LennardJones::directionalForceWithOffset( *p, *q, accounted_particle_distance), - f.directionalForce(*test, *q)); + f.directionalForce(*test, *q), "not equal to theoretical force", 1e-8); } /** @@ -436,9 +436,9 @@ TEST(PeriodicBoundaryForce, offsetXY2) { // compare that the force with offset is equal to what is the force in theory const dvec3 accounted_particle_distance = q->getX() - p->getX() + particle_offset; - ASSERT_EQ(LennardJones::directionalForceWithOffset( + DVEC3_NEAR(LennardJones::directionalForceWithOffset( *p, *q, accounted_particle_distance), - f.directionalForce(*test, *q)); + f.directionalForce(*test, *q), "not equal to theoretical force", 1e-8); } //[[======================== moving test =====================================]] @@ -1065,4 +1065,4 @@ TEST(PeriodicBoundaryMoving, moveXYDiagonal4) { EXPECT_EQ(old_cell.size(), 0); EXPECT_EQ(new_cell.size(), 1); -} +} \ No newline at end of file From 0942bf2538d0f6f94ab96204e4f7b6efb3ce163f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Sat, 18 Jan 2025 17:22:18 +0100 Subject: [PATCH 013/136] need testing and xml input for thermal motion --- scripts/runtime | 27 ++++++ src/MolSim.cpp | 6 +- src/calc/VerletIntegrator.cpp | 2 + src/defs/Particle.h | 1 + src/defs/Simulation.h | 3 + src/defs/Thermostat.cpp | 99 ++++++++++++++++---- src/defs/Thermostat.h | 26 +++++ src/defs/containers/DirectSumContainer.cpp | 3 + src/defs/containers/DirectSumContainer.h | 4 + src/defs/containers/LinkedCellsContainer.cpp | 7 +- src/defs/containers/LinkedCellsContainer.h | 23 +++++ src/defs/containers/ParticleContainer.h | 12 +++ 12 files changed, 194 insertions(+), 19 deletions(-) create mode 100755 scripts/runtime diff --git a/scripts/runtime b/scripts/runtime new file mode 100755 index 00000000..5497b3d8 --- /dev/null +++ b/scripts/runtime @@ -0,0 +1,27 @@ +#!/bin/bash + +# Check if a command is provided as an argument +if [ $# -eq 0 ]; then + echo "Usage: $0 " + exit 1 +fi + +command=$@ +total_time=0 + +# Execute the command three times +for i in {1..3}; do + echo "Run $i: Executing '$command'..." + start_time=$(date +%s.%N) # Record start time + eval "$command" >/dev/null 2>&1 # Execute the command, suppress output + end_time=$(date +%s.%N) # Record end time + + # Calculate the elapsed time for this run + elapsed_time=$(echo "$end_time - $start_time" | bc) + echo "Run $i: Execution time = ${elapsed_time}s" + total_time=$(echo "$total_time + $elapsed_time" | bc) +done + +# Calculate and print the average execution time +average_time=$(echo "$total_time / 3" | bc -l) +printf "Average execution time: %.6fs\n" "$average_time" diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 82d29fab..8129a678 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -59,8 +59,10 @@ int main(const int argc, char* argv[]) { std::unique_ptr container; if (std::holds_alternative(arguments.container_data)) { - const auto& linked_cells_data = + auto& linked_cells_data = std::get(arguments.container_data); + linked_cells_data.particle_count = particles.size(); + linked_cells_data.special_particle_count = std::count_if(particles.begin(), particles.end(), [](Particle& p) { return p.getType() < 0; }); container = std::make_unique(linked_cells_data); container->addParticles(particles); container->imposeInvariant(); @@ -113,12 +115,12 @@ int main(const int argc, char* argv[]) { int percentage = 0; double next_output_time = 0; spdlog::stopwatch stopwatch; + auto time_of_last_mups = start_time; // it is unfeasible to check the numbers of outflown particles every // iteration, so it is assumed that the number of particles is constant auto iteration_of_last_mups = 0; #endif const auto start_time = std::chrono::high_resolution_clock::now(); - auto time_of_last_mups = start_time; while (current_time <= arguments.t_end) { verlet_integrator.step(*container); if (arguments.use_thermostat) { diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index 6105efba..3edb7ddf 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -7,6 +7,7 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { particle_container.singleIterator([this](Particle& p) { + if (p.getType() < 0) return; // ignore position update for walls const dvec3 new_x = p.getX() + delta_t * p.getV() + (delta_t * delta_t / (2 * p.getM())) * (p.getF()); p.setX(new_x); @@ -34,6 +35,7 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { }); particle_container.singleIterator([this](Particle& p) { + if (p.getType() < 0) return; // ignore velocity update for walls, theoretically const dvec3 new_v = p.getV() + (delta_t / (2 * p.getM()) * (p.getOldF() + p.getF())); p.setV(new_v); diff --git a/src/defs/Particle.h b/src/defs/Particle.h index e1d43bf4..dc10a17b 100644 --- a/src/defs/Particle.h +++ b/src/defs/Particle.h @@ -43,6 +43,7 @@ class Particle final { /** * Type of the particle. Use it for whatever you want (e.g. to separate * molecules belonging to different bodies, matters, and so on) + * negative types are immovable and are being ignored by some calculations */ int type{}; diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index 23732f94..ba7eb70b 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -28,6 +28,8 @@ struct LinkedCellsConfig { BoundaryType z_high; BoundaryType z_low; } boundary_config; + size_t particle_count; + size_t special_particle_count; }; /** @@ -56,6 +58,7 @@ struct ThermostatConfig { double deltaT{}; int n_thermostat{}; bool use_relative{}; + bool use_thermal_motion{}; }; /** diff --git a/src/defs/Thermostat.cpp b/src/defs/Thermostat.cpp index 93030bd7..baa9e0f7 100644 --- a/src/defs/Thermostat.cpp +++ b/src/defs/Thermostat.cpp @@ -13,6 +13,7 @@ Thermostat::Thermostat(const ThermostatConfig &config) { this->d_temp = config.deltaT; this->n_thermostat = config.n_thermostat; this->use_relative = config.use_relative; + this->use_thermal_motion = config.use_thermal_motion; } double Thermostat::getTemperature(ParticleContainer &particle_container) { @@ -36,33 +37,99 @@ void Thermostat::applyBeta(ParticleContainer &particle_container, particle_container.singleIterator([&beta](Particle &p) { p.mulV(beta); }); } +void Thermostat::applyThermalBeta(ParticleContainer &particle_container, + const double beta, const dvec3 &avg_velocity) const { + particle_container.singleIterator([&beta, avg_velocity](Particle &p) { p.setV(avg_velocity + beta * (p.getV() - avg_velocity)); }); +} + +dvec3 Thermostat::getAverageVelocity(ParticleContainer &particle_container) { + dvec3 total_velocity = {0.0, 0.0, 0.0}; + const auto c = + static_cast(particle_container.getParticleCount() - + particle_container.getSpecialParticleCount()); + + for (const auto &p : particle_container.getParticles()) { + if (p->getType() >= 0) { + total_velocity = total_velocity + p->getV(); + } + } + + return {total_velocity[0] / c, total_velocity[1] / c, total_velocity[2 / c]}; +} + +double Thermostat::getThermalTemperature( + ParticleContainer &particle_container, dvec3 avg_velocity) { + constexpr double D = 3; + double E_kin = 0.0; + particle_container.singleIterator([&E_kin, avg_velocity](const Particle &p) { + E_kin += p.getM() * ArrayUtils::L2InnerProduct(p.getV() - avg_velocity); + }); + + return E_kin / (D * static_cast( + particle_container.getParticleCount() - + particle_container.getSpecialParticleCount())); +} + void Thermostat::setTemperature(ParticleContainer &particle_container) const { - const double current_temp = getTemperature(particle_container); + if (use_thermal_motion) { + const dvec3 average_velocity = getAverageVelocity(particle_container); + const double current_temp = getThermalTemperature(particle_container, average_velocity); #ifndef BENCHMARK - SpdWrapper::get()->info("current temperature is {}", current_temp); + SpdWrapper::get()->info("current temperature is {}", current_temp); +#endif + const double dT = T_target - current_temp; + + double adjustment = 0; + if (std::abs(dT) > d_temp) { + adjustment = (dT / std::abs(dT)) * d_temp; + } else { + adjustment = dT; + } +#ifndef BENCHMARK + SpdWrapper::get()->info("adjustment is {}", adjustment); +#endif + const double new_temp = current_temp + adjustment; +#ifndef BENCHMARK + SpdWrapper::get()->info("new_temp is {}", new_temp); +#endif + const double beta = std::sqrt(new_temp / current_temp); +#ifndef BENCHMARK + SpdWrapper::get()->info("beta is {}", beta); +#endif + applyThermalBeta(particle_container, beta, average_velocity); +#ifndef BENCHMARK + auto temp_after = getTemperature(particle_container); + SpdWrapper::get()->info("temp_after is {}", temp_after); #endif - const double dT = T_target - current_temp; - double adjustment = 0; - if (std::abs(dT) > d_temp) { - adjustment = (dT / std::abs(dT)) * d_temp; } else { - adjustment = dT; - } + const double current_temp = getTemperature(particle_container); +#ifndef BENCHMARK + SpdWrapper::get()->info("current temperature is {}", current_temp); +#endif + const double dT = T_target - current_temp; + + double adjustment = 0; + if (std::abs(dT) > d_temp) { + adjustment = (dT / std::abs(dT)) * d_temp; + } else { + adjustment = dT; + } #ifndef BENCHMARK - SpdWrapper::get()->info("adjustment is {}", adjustment); + SpdWrapper::get()->info("adjustment is {}", adjustment); #endif - const double new_temp = current_temp + adjustment; + const double new_temp = current_temp + adjustment; #ifndef BENCHMARK - SpdWrapper::get()->info("new_temp is {}", new_temp); + SpdWrapper::get()->info("new_temp is {}", new_temp); #endif - const double beta = std::sqrt(new_temp / current_temp); + const double beta = std::sqrt(new_temp / current_temp); #ifndef BENCHMARK - SpdWrapper::get()->info("beta is {}", beta); + SpdWrapper::get()->info("beta is {}", beta); #endif - applyBeta(particle_container, beta); + applyBeta(particle_container, beta); #ifndef BENCHMARK - auto temp_after = getTemperature(particle_container); - SpdWrapper::get()->info("temp_after is {}", temp_after); + auto temp_after = getTemperature(particle_container); + SpdWrapper::get()->info("temp_after is {}", temp_after); #endif + } } \ No newline at end of file diff --git a/src/defs/Thermostat.h b/src/defs/Thermostat.h index 3ebe5332..cabcb9df 100644 --- a/src/defs/Thermostat.h +++ b/src/defs/Thermostat.h @@ -17,6 +17,7 @@ class Thermostat { double d_temp{}; int n_thermostat{}; bool use_relative{}; + bool use_thermal_motion{}; explicit Thermostat(const ThermostatConfig& config); @@ -34,6 +35,13 @@ class Thermostat { */ static dvec3 getGlobalVelocity(ParticleContainer& particle_container); + /** + * @calculates the average global velocity excluding special particles + * @param particle_container container + * @return the average global velocity + */ + static dvec3 getAverageVelocity(ParticleContainer& particle_container); + /** * @brief scales the temperature relatively or absolutely using beta * @param particle_container container @@ -41,10 +49,28 @@ class Thermostat { */ void applyBeta(ParticleContainer& particle_container, double beta) const; + /** + * @brief scales the temperature relatively or absolutely using beta and + * ignores average velocity + * @param particle_container container + * @param beta the scaling coefficient sqrt(T_new / T_current) + * @param avg_velocity average velocity + */ + void applyThermalBeta(ParticleContainer& particle_container, double beta, + const dvec3& avg_velocity) const; + /** * @a wrapper to proved applyBeta with the necessary data * @param particle_container container */ void setTemperature(ParticleContainer& particle_container) const; + + /** + * @brief calculates the temperature according to the thermal motion + * @param particle_container container + * @param avg_velocity average velocity of particles + * @return the temperature according to the thermal motion + */ + static double getThermalTemperature(ParticleContainer& particle_container, dvec3 avg_velocity); }; #endif // THERMOSTAT_H diff --git a/src/defs/containers/DirectSumContainer.cpp b/src/defs/containers/DirectSumContainer.cpp index df2daf00..f924aa5f 100644 --- a/src/defs/containers/DirectSumContainer.cpp +++ b/src/defs/containers/DirectSumContainer.cpp @@ -96,3 +96,6 @@ double DirectSumContainer::getKineticEnergy() { void DirectSumContainer::imposeInvariant() { SPDLOG_TRACE("DirectSumContainer::imposeInvariant()"); } + + + diff --git a/src/defs/containers/DirectSumContainer.h b/src/defs/containers/DirectSumContainer.h index 5778c1e4..5f30f90d 100644 --- a/src/defs/containers/DirectSumContainer.h +++ b/src/defs/containers/DirectSumContainer.h @@ -88,4 +88,8 @@ class DirectSumContainer final : public ParticleContainer { const std::function& f) override; double getKineticEnergy() override; + + size_t getParticleCount() override { return particles.size(); } + + size_t getSpecialParticleCount() override { return 0;}; }; \ No newline at end of file diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index d6a2740a..f81e4835 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -20,6 +20,8 @@ const double LinkedCellsContainer::sigma_factor = std::pow(2.0, 1.0 / 6.0); LinkedCellsContainer::LinkedCellsContainer( const LinkedCellsConfig &linked_cells_config) { domain = linked_cells_config.domain; + particle_count = linked_cells_config.particle_count; + special_particle_count = linked_cells_config.special_particle_count; DEBUG_PRINT("LinkedCellsContainer instantiated"); SpdWrapper::get()->info("domain size: ({}, {}, {})", domain[0], domain[1], @@ -170,6 +172,9 @@ void LinkedCellsContainer::imposeInvariant() { case LinkedCellsConfig::BoundaryType::Outflow: { // clear halo for (const size_t cell_index : halo_direction_cells[dimension]) { + particle_count -= + cells[cell_index].size(); // update particle count, only place + // where particles are deleted cells[cell_index].clear(); cells[cell_index].shrink_to_fit(); } @@ -607,4 +612,4 @@ double LinkedCellsContainer::getKineticEnergy() { E_kin += p.getM() * ArrayUtils::L2InnerProduct(p.getV()); }); return E_kin * 0.5; -} +} \ No newline at end of file diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index 24d8539a..58aada74 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -23,6 +23,17 @@ class LinkedCellsContainer final : public ParticleContainer { */ std::vector> cells; + /** + * @brief current number of particles + */ + size_t particle_count{}; + + /** + * @brief number of particles, that are immovable + */ + size_t special_particle_count{}; + + /** * @brief * stores the indexes of all halo_cells for faster iteration in the @@ -169,6 +180,18 @@ class LinkedCellsContainer final : public ParticleContainer { */ [[nodiscard]] std::vector getParticles() override; + /** + * @brief the exact number of current particles, updated accordingly + * @return the current count of particles left in the simulation + */ + [[nodiscard]] size_t getParticleCount() const { return particle_count; } + + /** + * @brief the exact number of current special particles, updated accordingly + * @return the current count of special particles left in the simulation + */ + [[nodiscard]] size_t getSpecialParticleCount() const { return special_particle_count; } + /** * @brief Get a vector of all particles in the container * @return Vector of all particles diff --git a/src/defs/containers/ParticleContainer.h b/src/defs/containers/ParticleContainer.h index 86017c3a..78c78dfc 100644 --- a/src/defs/containers/ParticleContainer.h +++ b/src/defs/containers/ParticleContainer.h @@ -73,4 +73,16 @@ class ParticleContainer { const std::function& f) = 0; virtual double getKineticEnergy() = 0; + + /** + * @brief the exact number of current particles, updated accordingly + * @return the current count of particles left in the simulation + */ + [[nodiscard]] virtual size_t getParticleCount() = 0; + + /** + * @brief the exact number of current speical particles, updated accordingly + * @return the current count of special particles left in the simulation + */ + [[nodiscard]] virtual size_t getSpecialParticleCount() = 0; }; From b167030084803de3c421da127ac9be56785aa88e Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sat, 18 Jan 2025 18:09:33 +0100 Subject: [PATCH 014/136] input thermostat --- input/input.xsd | 1 + src/MolSim.cpp | 10 +++++-- src/defs/Simulation.h | 6 ++-- src/io/file/in/xml/XmlReader.cpp | 2 ++ src/io/file/in/xml/input.cxx | 47 ++++++++++++++++++++++++++++++-- src/io/file/in/xml/input.hxx | 19 ++++++++++++- 6 files changed, 76 insertions(+), 9 deletions(-) diff --git a/input/input.xsd b/input/input.xsd index fb0d77f2..42bd2705 100644 --- a/input/input.xsd +++ b/input/input.xsd @@ -145,6 +145,7 @@ + \ No newline at end of file diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 8129a678..238c8101 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -62,7 +62,9 @@ int main(const int argc, char* argv[]) { auto& linked_cells_data = std::get(arguments.container_data); linked_cells_data.particle_count = particles.size(); - linked_cells_data.special_particle_count = std::count_if(particles.begin(), particles.end(), [](Particle& p) { return p.getType() < 0; }); + linked_cells_data.special_particle_count = + std::count_if(particles.begin(), particles.end(), + [](Particle& p) { return p.getType() < 0; }); container = std::make_unique(linked_cells_data); container->addParticles(particles); container->imposeInvariant(); @@ -110,17 +112,19 @@ int main(const int argc, char* argv[]) { double current_time = 0; int iteration = 0; auto number_of_particles = particles.size(); + const auto start_time = std::chrono::high_resolution_clock::now(); + #ifndef BENCHMARK int writes = 0; int percentage = 0; double next_output_time = 0; spdlog::stopwatch stopwatch; auto time_of_last_mups = start_time; + auto iteration_of_last_mups = 0; // it is unfeasible to check the numbers of outflown particles every // iteration, so it is assumed that the number of particles is constant - auto iteration_of_last_mups = 0; #endif - const auto start_time = std::chrono::high_resolution_clock::now(); + while (current_time <= arguments.t_end) { verlet_integrator.step(*container); if (arguments.use_thermostat) { diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index ba7eb70b..e43430f9 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -128,11 +128,13 @@ inline void printConfiguration(const Arguments& args) { if (std::holds_alternative(args.container_data)) { logger->info("Container Type: Linked Cells"); - const auto& [domain, cutoff_radius, boundary_type, boundary_config] = + const auto& [domain, cutoff_radius, boundary_type, boundary_config, + particle_count, special_particle_count] = std::get(args.container_data); logger->info("-- Domain: ({}, {}, {})", domain[0], domain[1], domain[2]); logger->info("-- Cutoff Radius: {}", cutoff_radius); - + logger->info("-- {} particles of which {} are walls", particle_count, + special_particle_count); logger->info("Boundary Configuration:"); logger->info("------------------------"); diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 60bd2aba..0f0d5a95 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -87,6 +87,8 @@ void XmlReader::read(std::vector& particles, // use infinity() limit // because of -ffast-math .n_thermostat = thermostat->n_thermostat(), + .use_thermal_motion = + static_cast(thermostat->use_thermal_motion()), }; if (thermostat->deltaT().present()) { diff --git a/src/io/file/in/xml/input.cxx b/src/io/file/in/xml/input.cxx index ffaea0cc..54c9a50f 100644 --- a/src/io/file/in/xml/input.cxx +++ b/src/io/file/in/xml/input.cxx @@ -697,6 +697,24 @@ void ThermostatType::deltaT(const deltaT_type& x) { this->deltaT_.set(x); } void ThermostatType::deltaT(const deltaT_optional& x) { this->deltaT_ = x; } +const ThermostatType::use_thermal_motion_optional& +ThermostatType::use_thermal_motion() const { + return this->use_thermal_motion_; +} + +ThermostatType::use_thermal_motion_optional& +ThermostatType::use_thermal_motion() { + return this->use_thermal_motion_; +} + +void ThermostatType::use_thermal_motion(const use_thermal_motion_type& x) { + this->use_thermal_motion_.set(x); +} + +void ThermostatType::use_thermal_motion(const use_thermal_motion_optional& x) { + this->use_thermal_motion_ = x; +} + // simulation // @@ -2285,7 +2303,8 @@ ThermostatType::ThermostatType(const T_init_type& T_init, T_init_(T_init, this), n_thermostat_(n_thermostat, this), T_target_(this), - deltaT_(this) {} + deltaT_(this), + use_thermal_motion_(this) {} ThermostatType::ThermostatType(const ThermostatType& x, ::xml_schema::flags f, ::xml_schema::container* c) @@ -2293,7 +2312,8 @@ ThermostatType::ThermostatType(const ThermostatType& x, ::xml_schema::flags f, T_init_(x.T_init_, f, this), n_thermostat_(x.n_thermostat_, f, this), T_target_(x.T_target_, f, this), - deltaT_(x.deltaT_, f, this) {} + deltaT_(x.deltaT_, f, this), + use_thermal_motion_(x.use_thermal_motion_, f, this) {} ThermostatType::ThermostatType(const ::xercesc::DOMElement& e, ::xml_schema::flags f, @@ -2302,7 +2322,8 @@ ThermostatType::ThermostatType(const ::xercesc::DOMElement& e, T_init_(this), n_thermostat_(this), T_target_(this), - deltaT_(this) { + deltaT_(this), + use_thermal_motion_(this) { if ((f & ::xml_schema::flags::base) == 0) { ::xsd::cxx::xml::dom::parser p(e, true, false, false); this->parse(p, f); @@ -2352,6 +2373,16 @@ void ThermostatType::parse(::xsd::cxx::xml::dom::parser& p, } } + // use_thermal_motion + // + if (n.name() == "use_thermal_motion" && n.namespace_().empty()) { + if (!this->use_thermal_motion_) { + this->use_thermal_motion_.set( + use_thermal_motion_traits::create(i, f, this)); + continue; + } + } + break; } @@ -2376,6 +2407,7 @@ ThermostatType& ThermostatType::operator=(const ThermostatType& x) { this->n_thermostat_ = x.n_thermostat_; this->T_target_ = x.T_target_; this->deltaT_ = x.deltaT_; + this->use_thermal_motion_ = x.use_thermal_motion_; } return *this; @@ -3430,6 +3462,15 @@ void operator<<(::xercesc::DOMElement& e, const ThermostatType& i) { s << ::xml_schema::as_decimal(*i.deltaT()); } + + // use_thermal_motion + // + if (i.use_thermal_motion()) { + ::xercesc::DOMElement& s( + ::xsd::cxx::xml::dom::create_element("use_thermal_motion", e)); + + s << *i.use_thermal_motion(); + } } void operator<<(::xercesc::DOMElement& e, const simulation& i) { diff --git a/src/io/file/in/xml/input.hxx b/src/io/file/in/xml/input.hxx index 870c8a35..fec37cc5 100644 --- a/src/io/file/in/xml/input.hxx +++ b/src/io/file/in/xml/input.hxx @@ -50,7 +50,7 @@ #include #if (XSD_INT_VERSION != 4000000L) -//#error XSD runtime version mismatch +// #error XSD runtime version mismatch #endif #include @@ -1413,6 +1413,22 @@ class ThermostatType : public ::xml_schema::type { void deltaT(const deltaT_optional& x); + // use_thermal_motion + // + typedef ::xml_schema::boolean use_thermal_motion_type; + typedef ::xsd::cxx::tree::optional + use_thermal_motion_optional; + typedef ::xsd::cxx::tree::traits + use_thermal_motion_traits; + + const use_thermal_motion_optional& use_thermal_motion() const; + + use_thermal_motion_optional& use_thermal_motion(); + + void use_thermal_motion(const use_thermal_motion_type& x); + + void use_thermal_motion(const use_thermal_motion_optional& x); + // Constructors. // ThermostatType(const T_init_type&, const n_thermostat_type&); @@ -1440,6 +1456,7 @@ class ThermostatType : public ::xml_schema::type { ::xsd::cxx::tree::one n_thermostat_; T_target_optional T_target_; deltaT_optional deltaT_; + use_thermal_motion_optional use_thermal_motion_; }; class simulation : public ::xml_schema::type { From a05e2e55b3ea3875b774f9f23adc919f8286f933 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sat, 18 Jan 2025 18:13:09 +0100 Subject: [PATCH 015/136] test passing, virtual continaer --- src/defs/containers/LinkedCellsContainer.cpp | 2 +- src/defs/containers/LinkedCellsContainer.h | 16 +++++++++++----- 2 files changed, 12 insertions(+), 6 deletions(-) diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index f81e4835..278c5a11 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -612,4 +612,4 @@ double LinkedCellsContainer::getKineticEnergy() { E_kin += p.getM() * ArrayUtils::L2InnerProduct(p.getV()); }); return E_kin * 0.5; -} \ No newline at end of file +} diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index 58aada74..998c1f16 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -33,7 +33,6 @@ class LinkedCellsContainer final : public ParticleContainer { */ size_t special_particle_count{}; - /** * @brief * stores the indexes of all halo_cells for faster iteration in the @@ -187,10 +186,12 @@ class LinkedCellsContainer final : public ParticleContainer { [[nodiscard]] size_t getParticleCount() const { return particle_count; } /** - * @brief the exact number of current special particles, updated accordingly - * @return the current count of special particles left in the simulation - */ - [[nodiscard]] size_t getSpecialParticleCount() const { return special_particle_count; } + * @brief the exact number of current special particles, updated accordingly + * @return the current count of special particles left in the simulation + */ + [[nodiscard]] size_t getSpecialParticleCount() const { + return special_particle_count; + } /** * @brief Get a vector of all particles in the container @@ -393,6 +394,11 @@ class LinkedCellsContainer final : public ParticleContainer { ivec3 cell_coordinate, std::size_t raw_dimension) const; double getKineticEnergy() override; + + std::size_t getParticleCount() override { return particle_count; } + std::size_t getSpecialParticleCount() override { + return special_particle_count; + } }; /** From 5379df716d41373e942b2985ba4fe2a11c7364cf Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Sun, 19 Jan 2025 15:17:50 +0100 Subject: [PATCH 016/136] clang format --- src/calc/VerletIntegrator.cpp | 3 ++- src/defs/Particle.cpp | 2 +- src/defs/Thermostat.cpp | 14 +++++++++----- src/defs/Thermostat.h | 11 ++++++----- src/defs/containers/DirectSumContainer.cpp | 3 --- src/defs/containers/DirectSumContainer.h | 2 +- src/defs/containers/ParticleContainer.h | 6 +++--- src/forces/LennardJones.cpp | 3 ++- 8 files changed, 24 insertions(+), 20 deletions(-) diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index 3edb7ddf..0034e088 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -35,7 +35,8 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { }); particle_container.singleIterator([this](Particle& p) { - if (p.getType() < 0) return; // ignore velocity update for walls, theoretically + if (p.getType() < 0) + return; // ignore velocity update for walls, theoretically const dvec3 new_v = p.getV() + (delta_t / (2 * p.getM()) * (p.getOldF() + p.getF())); p.setV(new_v); diff --git a/src/defs/Particle.cpp b/src/defs/Particle.cpp index 9c458ce8..90ceeb68 100644 --- a/src/defs/Particle.cpp +++ b/src/defs/Particle.cpp @@ -7,9 +7,9 @@ #include "Particle.h" +#include "debug/debug_print.h" #include "utils/ArrayUtils.h" #include "utils/SpdWrapper.h" -#include "debug/debug_print.h" Particle::Particle(int type_arg) { type = type_arg; diff --git a/src/defs/Thermostat.cpp b/src/defs/Thermostat.cpp index baa9e0f7..d8ed6061 100644 --- a/src/defs/Thermostat.cpp +++ b/src/defs/Thermostat.cpp @@ -38,8 +38,11 @@ void Thermostat::applyBeta(ParticleContainer &particle_container, } void Thermostat::applyThermalBeta(ParticleContainer &particle_container, - const double beta, const dvec3 &avg_velocity) const { - particle_container.singleIterator([&beta, avg_velocity](Particle &p) { p.setV(avg_velocity + beta * (p.getV() - avg_velocity)); }); + const double beta, + const dvec3 &avg_velocity) const { + particle_container.singleIterator([&beta, avg_velocity](Particle &p) { + p.setV(avg_velocity + beta * (p.getV() - avg_velocity)); + }); } dvec3 Thermostat::getAverageVelocity(ParticleContainer &particle_container) { @@ -57,8 +60,8 @@ dvec3 Thermostat::getAverageVelocity(ParticleContainer &particle_container) { return {total_velocity[0] / c, total_velocity[1] / c, total_velocity[2 / c]}; } -double Thermostat::getThermalTemperature( - ParticleContainer &particle_container, dvec3 avg_velocity) { +double Thermostat::getThermalTemperature(ParticleContainer &particle_container, + dvec3 avg_velocity) { constexpr double D = 3; double E_kin = 0.0; particle_container.singleIterator([&E_kin, avg_velocity](const Particle &p) { @@ -73,7 +76,8 @@ double Thermostat::getThermalTemperature( void Thermostat::setTemperature(ParticleContainer &particle_container) const { if (use_thermal_motion) { const dvec3 average_velocity = getAverageVelocity(particle_container); - const double current_temp = getThermalTemperature(particle_container, average_velocity); + const double current_temp = + getThermalTemperature(particle_container, average_velocity); #ifndef BENCHMARK SpdWrapper::get()->info("current temperature is {}", current_temp); #endif diff --git a/src/defs/Thermostat.h b/src/defs/Thermostat.h index cabcb9df..76173707 100644 --- a/src/defs/Thermostat.h +++ b/src/defs/Thermostat.h @@ -36,10 +36,10 @@ class Thermostat { static dvec3 getGlobalVelocity(ParticleContainer& particle_container); /** - * @calculates the average global velocity excluding special particles - * @param particle_container container - * @return the average global velocity - */ + * @calculates the average global velocity excluding special particles + * @param particle_container container + * @return the average global velocity + */ static dvec3 getAverageVelocity(ParticleContainer& particle_container); /** @@ -71,6 +71,7 @@ class Thermostat { * @param avg_velocity average velocity of particles * @return the temperature according to the thermal motion */ - static double getThermalTemperature(ParticleContainer& particle_container, dvec3 avg_velocity); + static double getThermalTemperature(ParticleContainer& particle_container, + dvec3 avg_velocity); }; #endif // THERMOSTAT_H diff --git a/src/defs/containers/DirectSumContainer.cpp b/src/defs/containers/DirectSumContainer.cpp index f924aa5f..df2daf00 100644 --- a/src/defs/containers/DirectSumContainer.cpp +++ b/src/defs/containers/DirectSumContainer.cpp @@ -96,6 +96,3 @@ double DirectSumContainer::getKineticEnergy() { void DirectSumContainer::imposeInvariant() { SPDLOG_TRACE("DirectSumContainer::imposeInvariant()"); } - - - diff --git a/src/defs/containers/DirectSumContainer.h b/src/defs/containers/DirectSumContainer.h index 5f30f90d..3bc866a5 100644 --- a/src/defs/containers/DirectSumContainer.h +++ b/src/defs/containers/DirectSumContainer.h @@ -91,5 +91,5 @@ class DirectSumContainer final : public ParticleContainer { size_t getParticleCount() override { return particles.size(); } - size_t getSpecialParticleCount() override { return 0;}; + size_t getSpecialParticleCount() override { return 0; }; }; \ No newline at end of file diff --git a/src/defs/containers/ParticleContainer.h b/src/defs/containers/ParticleContainer.h index 78c78dfc..80e70722 100644 --- a/src/defs/containers/ParticleContainer.h +++ b/src/defs/containers/ParticleContainer.h @@ -81,8 +81,8 @@ class ParticleContainer { [[nodiscard]] virtual size_t getParticleCount() = 0; /** - * @brief the exact number of current speical particles, updated accordingly - * @return the current count of special particles left in the simulation - */ + * @brief the exact number of current speical particles, updated accordingly + * @return the current count of special particles left in the simulation + */ [[nodiscard]] virtual size_t getSpecialParticleCount() = 0; }; diff --git a/src/forces/LennardJones.cpp b/src/forces/LennardJones.cpp index 15dcc998..6d47c250 100644 --- a/src/forces/LennardJones.cpp +++ b/src/forces/LennardJones.cpp @@ -9,7 +9,8 @@ dvec3 LennardJones::directionalForce(Particle& p1, Particle& p2) const { const dvec3 r = p2.getX() - p1.getX(); const double rsquared = r[0] * r[0] + r[1] * r[1] + r[2] * r[2]; - const double sigmasquareddivrsquared = std::pow(p1.getSigma() + p2.getSigma(), 2) / (4 * rsquared); + const double sigmasquareddivrsquared = + std::pow(p1.getSigma() + p2.getSigma(), 2) / (4 * rsquared); const double epsilon = std::sqrt(p1.getEpsilon() * p2.getEpsilon()); const double sr3 = std::pow(sigmasquareddivrsquared, 3); const double sr6 = 2 * std::pow(sr3, 2); From 8940961e52ee719aa85649689ab56e2fcdf67a73 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Sun, 19 Jan 2025 15:55:16 +0100 Subject: [PATCH 017/136] unfinished --- src/defs/containers/LinkedCellsContainer.h | 19 ++++++++ src/io/file/out/CSVWriter.h | 38 +++++++++++++++ src/utils/Statistics.h | 54 ++++++++++++++++++++++ 3 files changed, 111 insertions(+) create mode 100644 src/io/file/out/CSVWriter.h create mode 100644 src/utils/Statistics.h diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index 998c1f16..eccf82d4 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -393,12 +393,31 @@ class LinkedCellsContainer final : public ParticleContainer { [[nodiscard]] std::tuple reflective_warp_around_testing( ivec3 cell_coordinate, std::size_t raw_dimension) const; + /** + * @brief calculates the kinetic energy in the container + * @return kinetic energy of all particles + */ double getKineticEnergy() override; + /** + * @brief returns particle count of the container + * @return particle count + */ std::size_t getParticleCount() override { return particle_count; } + + /** + * @brief returns the count of immovable particles + * @return count of immovable particles + */ std::size_t getSpecialParticleCount() override { return special_particle_count; } + + /** + * @brief returns the domain of the container + * @return the domain of the container + */ + [[nodiscard]] ivec3 getDomain() const { return domain;} }; /** diff --git a/src/io/file/out/CSVWriter.h b/src/io/file/out/CSVWriter.h new file mode 100644 index 00000000..a9eec333 --- /dev/null +++ b/src/io/file/out/CSVWriter.h @@ -0,0 +1,38 @@ +// +// Created by maximilian on 19.01.25. +// +#pragma once +#include +#include + +#include "utils/SpdWrapper.h" + +class CSVWriter { + std::ofstream file; + + public: + explicit CSVWriter(const std::string& fileName) { + file.open(fileName); + if (!file.is_open()) { + SpdWrapper::get()->error("Failed to open CSV file"); + throw std::ios_base::failure("Failed to open file"); + } + } + + ~CSVWriter() { + if (file.is_open()) { + file.close(); + } + } + + void writeLine(const int iteration, const std::vector& data) { + file << iteration << ","; + for (size_t i = 0; i < data.size(); ++i) { + file << data[i]; + if (i < data.size() - 1) { + file << ","; + } + } + file << "\n"; + } +}; diff --git a/src/utils/Statistics.h b/src/utils/Statistics.h new file mode 100644 index 00000000..905d4337 --- /dev/null +++ b/src/utils/Statistics.h @@ -0,0 +1,54 @@ +// +// Created by maximilian on 19.01.25. +// +#pragma once + +#include "defs/containers/LinkedCellsContainer.h" +#include "io/file/out/CSVWriter.h" +class Statistics { + private: + std::string density_profile_output_location; + std::string velocity_profile_output_location; + int x_bins; + int y_bins; + CSVWriter density_profile_writer; + CSVWriter velocity_profile_writer; + LinkedCellsContainer& container; + double x_bin_size; + double y_bin_size; + + public: + Statistics(const int x_bins, const int y_bins, + LinkedCellsContainer& container, + const std::string& density_profile_output_location, + const std::string& velocity_profile_output_location) + : density_profile_output_location(density_profile_output_location), + velocity_profile_output_location(velocity_profile_output_location), + x_bins(x_bins), + y_bins(y_bins), + density_profile_writer(density_profile_output_location), + velocity_profile_writer(velocity_profile_output_location), + container(container) { + const ivec3 domain = container.getDomain(); + x_bin_size = 1.0 * domain[0] / x_bins; + y_bin_size = 1.0 * domain[1] / y_bins; + } + + /** + * @brief calculates the density and velocity profile for the bins. + * The bins can also be along the y axis at the same time for a checkerboard + * pattern. The bins are from left to right (x-axis), and for the lines from + * down to up (y-axis) + */ + void writeStatistics() { + std::vector> bins(x_bins * y_bins); + for (const auto p : container.getParticles()) { + dvec3 position = p->getX(); + dvec3 velocity = p->getV(); + + int x_bin = static_cast(position[0] / x_bin_size); + int y_bin = static_cast(position[1] / y_bin_size); + + } + } +}; \ No newline at end of file From cbd47a58f72830ac0b32c903349d0fd147437b45 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sun, 19 Jan 2025 16:07:36 +0100 Subject: [PATCH 018/136] update --- input/input.xsd | 9 ++ src/MolSim.cpp | 4 +- src/defs/Simulation.h | 10 +- src/io/file/in/xml/XmlReader.cpp | 11 ++ src/io/file/in/xml/input.cxx | 217 +++++++++++++++++++++++++- src/io/file/in/xml/input.hxx | 87 ++++++++++- src/io/file/out/checkpoint-schema.hxx | 2 +- 7 files changed, 332 insertions(+), 8 deletions(-) diff --git a/input/input.xsd b/input/input.xsd index 42bd2705..88581d04 100644 --- a/input/input.xsd +++ b/input/input.xsd @@ -35,6 +35,15 @@ + + + + + + + + + diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 238c8101..4698957c 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -64,7 +64,7 @@ int main(const int argc, char* argv[]) { linked_cells_data.particle_count = particles.size(); linked_cells_data.special_particle_count = std::count_if(particles.begin(), particles.end(), - [](Particle& p) { return p.getType() < 0; }); + [](const Particle& p) { return p.getType() < 0; }); container = std::make_unique(linked_cells_data); container->addParticles(particles); container->imposeInvariant(); @@ -114,6 +114,8 @@ int main(const int argc, char* argv[]) { auto number_of_particles = particles.size(); const auto start_time = std::chrono::high_resolution_clock::now(); + + #ifndef BENCHMARK int writes = 0; int percentage = 0; diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index e43430f9..a4becbed 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -61,10 +61,17 @@ struct ThermostatConfig { bool use_thermal_motion{}; }; +struct StatisticsConfig { + int x_bins{}; + int y_bins{}; + int output_interval{}; + std::string velocity_output_location{}; + std::string density_output_location{}; +}; + /** * @brief struct to hold command line arguments */ - struct Arguments { using SingularForceTypes = std::variant; @@ -78,6 +85,7 @@ struct Arguments { std::variant container_data; std::vector singular_force_types; std::vector interactive_force_types; + StatisticsConfig statistics_config; }; /** diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 0f0d5a95..93a08e09 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -74,6 +74,17 @@ void XmlReader::read(std::vector& particles, if (metadata.checkpoint().present()) { loadCheckpoint(metadata.checkpoint().get(), particles); } + if (metadata.statistics().present()) { + auto statistics = metadata.statistics().get(); + StatisticsConfig statistics_config = { + .x_bins = statistics.x_bins(), + .y_bins = statistics.y_bins(), + .output_interval = statistics.output_interval(), + .velocity_output_location = "velocity.csv", + .density_output_location = "density.csv", + }; + simulation_parameters.statistics_config = statistics_config; + } if (config->thermostat().present()) { auto thermostat = config->thermostat(); ThermostatConfig thermostat_config = { diff --git a/src/io/file/in/xml/input.cxx b/src/io/file/in/xml/input.cxx index 54c9a50f..81b39304 100644 --- a/src/io/file/in/xml/input.cxx +++ b/src/io/file/in/xml/input.cxx @@ -115,6 +115,62 @@ void MetadataType::checkpoint(::std::auto_ptr x) { this->checkpoint_.set(x); } +const MetadataType::statistics_optional& MetadataType::statistics() const { + return this->statistics_; +} + +MetadataType::statistics_optional& MetadataType::statistics() { + return this->statistics_; +} + +void MetadataType::statistics(const statistics_type& x) { + this->statistics_.set(x); +} + +void MetadataType::statistics(const statistics_optional& x) { + this->statistics_ = x; +} + +void MetadataType::statistics(::std::auto_ptr x) { + this->statistics_.set(x); +} + +// StatisticsType +// + +const StatisticsType::x_bins_type& StatisticsType::x_bins() const { + return this->x_bins_.get(); +} + +StatisticsType::x_bins_type& StatisticsType::x_bins() { + return this->x_bins_.get(); +} + +void StatisticsType::x_bins(const x_bins_type& x) { this->x_bins_.set(x); } + +const StatisticsType::y_bins_type& StatisticsType::y_bins() const { + return this->y_bins_.get(); +} + +StatisticsType::y_bins_type& StatisticsType::y_bins() { + return this->y_bins_.get(); +} + +void StatisticsType::y_bins(const y_bins_type& x) { this->y_bins_.set(x); } + +const StatisticsType::output_interval_type& StatisticsType::output_interval() + const { + return this->output_interval_.get(); +} + +StatisticsType::output_interval_type& StatisticsType::output_interval() { + return this->output_interval_.get(); +} + +void StatisticsType::output_interval(const output_interval_type& x) { + this->output_interval_.set(x); +} + // cuboidType // @@ -820,7 +876,8 @@ MetadataType::MetadataType(const container_type& container, delta_t_(delta_t, this), t_end_(t_end, this), twoD_(twoD, this), - checkpoint_(this) {} + checkpoint_(this), + statistics_(this) {} MetadataType::MetadataType(::std::auto_ptr container, ::std::auto_ptr force, @@ -832,7 +889,8 @@ MetadataType::MetadataType(::std::auto_ptr container, delta_t_(delta_t, this), t_end_(t_end, this), twoD_(twoD, this), - checkpoint_(this) {} + checkpoint_(this), + statistics_(this) {} MetadataType::MetadataType(const MetadataType& x, ::xml_schema::flags f, ::xml_schema::container* c) @@ -842,7 +900,8 @@ MetadataType::MetadataType(const MetadataType& x, ::xml_schema::flags f, delta_t_(x.delta_t_, f, this), t_end_(x.t_end_, f, this), twoD_(x.twoD_, f, this), - checkpoint_(x.checkpoint_, f, this) {} + checkpoint_(x.checkpoint_, f, this), + statistics_(x.statistics_, f, this) {} MetadataType::MetadataType(const ::xercesc::DOMElement& e, ::xml_schema::flags f, ::xml_schema::container* c) @@ -852,7 +911,8 @@ MetadataType::MetadataType(const ::xercesc::DOMElement& e, delta_t_(this), t_end_(this), twoD_(this), - checkpoint_(this) { + checkpoint_(this), + statistics_(this) { if ((f & ::xml_schema::flags::base) == 0) { ::xsd::cxx::xml::dom::parser p(e, true, false, false); this->parse(p, f); @@ -926,6 +986,17 @@ void MetadataType::parse(::xsd::cxx::xml::dom::parser& p, } } + // statistics + // + if (n.name() == "statistics" && n.namespace_().empty()) { + ::std::auto_ptr r(statistics_traits::create(i, f, this)); + + if (!this->statistics_) { + this->statistics_.set(r); + continue; + } + } + break; } @@ -964,6 +1035,7 @@ MetadataType& MetadataType::operator=(const MetadataType& x) { this->t_end_ = x.t_end_; this->twoD_ = x.twoD_; this->checkpoint_ = x.checkpoint_; + this->statistics_ = x.statistics_; } return *this; @@ -971,6 +1043,105 @@ MetadataType& MetadataType::operator=(const MetadataType& x) { MetadataType::~MetadataType() {} +// StatisticsType +// + +StatisticsType::StatisticsType(const x_bins_type& x_bins, + const y_bins_type& y_bins, + const output_interval_type& output_interval) + : ::xml_schema::type(), + x_bins_(x_bins, this), + y_bins_(y_bins, this), + output_interval_(output_interval, this) {} + +StatisticsType::StatisticsType(const StatisticsType& x, ::xml_schema::flags f, + ::xml_schema::container* c) + : ::xml_schema::type(x, f, c), + x_bins_(x.x_bins_, f, this), + y_bins_(x.y_bins_, f, this), + output_interval_(x.output_interval_, f, this) {} + +StatisticsType::StatisticsType(const ::xercesc::DOMElement& e, + ::xml_schema::flags f, + ::xml_schema::container* c) + : ::xml_schema::type(e, f | ::xml_schema::flags::base, c), + x_bins_(this), + y_bins_(this), + output_interval_(this) { + if ((f & ::xml_schema::flags::base) == 0) { + ::xsd::cxx::xml::dom::parser p(e, true, false, false); + this->parse(p, f); + } +} + +void StatisticsType::parse(::xsd::cxx::xml::dom::parser& p, + ::xml_schema::flags f) { + for (; p.more_content(); p.next_content(false)) { + const ::xercesc::DOMElement& i(p.cur_element()); + const ::xsd::cxx::xml::qualified_name n( + ::xsd::cxx::xml::dom::name(i)); + + // x_bins + // + if (n.name() == "x_bins" && n.namespace_().empty()) { + if (!x_bins_.present()) { + this->x_bins_.set(x_bins_traits::create(i, f, this)); + continue; + } + } + + // y_bins + // + if (n.name() == "y_bins" && n.namespace_().empty()) { + if (!y_bins_.present()) { + this->y_bins_.set(y_bins_traits::create(i, f, this)); + continue; + } + } + + // output_interval + // + if (n.name() == "output_interval" && n.namespace_().empty()) { + if (!output_interval_.present()) { + this->output_interval_.set(output_interval_traits::create(i, f, this)); + continue; + } + } + + break; + } + + if (!x_bins_.present()) { + throw ::xsd::cxx::tree::expected_element("x_bins", ""); + } + + if (!y_bins_.present()) { + throw ::xsd::cxx::tree::expected_element("y_bins", ""); + } + + if (!output_interval_.present()) { + throw ::xsd::cxx::tree::expected_element("output_interval", ""); + } +} + +StatisticsType* StatisticsType::_clone(::xml_schema::flags f, + ::xml_schema::container* c) const { + return new class StatisticsType(*this, f, c); +} + +StatisticsType& StatisticsType::operator=(const StatisticsType& x) { + if (this != &x) { + static_cast< ::xml_schema::type&>(*this) = x; + this->x_bins_ = x.x_bins_; + this->y_bins_ = x.y_bins_; + this->output_interval_ = x.output_interval_; + } + + return *this; +} + +StatisticsType::~StatisticsType() {} + // cuboidType // @@ -3009,6 +3180,44 @@ void operator<<(::xercesc::DOMElement& e, const MetadataType& i) { s << *i.checkpoint(); } + + // statistics + // + if (i.statistics()) { + ::xercesc::DOMElement& s( + ::xsd::cxx::xml::dom::create_element("statistics", e)); + + s << *i.statistics(); + } +} + +void operator<<(::xercesc::DOMElement& e, const StatisticsType& i) { + e << static_cast(i); + + // x_bins + // + { + ::xercesc::DOMElement& s(::xsd::cxx::xml::dom::create_element("x_bins", e)); + + s << i.x_bins(); + } + + // y_bins + // + { + ::xercesc::DOMElement& s(::xsd::cxx::xml::dom::create_element("y_bins", e)); + + s << i.y_bins(); + } + + // output_interval + // + { + ::xercesc::DOMElement& s( + ::xsd::cxx::xml::dom::create_element("output_interval", e)); + + s << i.output_interval(); + } } void operator<<(::xercesc::DOMElement& e, const cuboidType& i) { diff --git a/src/io/file/in/xml/input.hxx b/src/io/file/in/xml/input.hxx index fec37cc5..e166b39b 100644 --- a/src/io/file/in/xml/input.hxx +++ b/src/io/file/in/xml/input.hxx @@ -50,7 +50,7 @@ #include #if (XSD_INT_VERSION != 4000000L) -// #error XSD runtime version mismatch +//#error XSD runtime version mismatch #endif #include @@ -241,6 +241,7 @@ const XMLCh* const tree_node_key = ::xsd::cxx::tree::user_data_keys::node; // Forward declarations. // class MetadataType; +class StatisticsType; class cuboidType; class spheroidType; class Dvec3Type; @@ -350,6 +351,22 @@ class MetadataType : public ::xml_schema::type { void checkpoint(::std::auto_ptr p); + // statistics + // + typedef ::StatisticsType statistics_type; + typedef ::xsd::cxx::tree::optional statistics_optional; + typedef ::xsd::cxx::tree::traits statistics_traits; + + const statistics_optional& statistics() const; + + statistics_optional& statistics(); + + void statistics(const statistics_type& x); + + void statistics(const statistics_optional& x); + + void statistics(::std::auto_ptr p); + // Constructors. // MetadataType(const container_type&, const force_type&, const delta_t_type&, @@ -383,6 +400,72 @@ class MetadataType : public ::xml_schema::type { ::xsd::cxx::tree::one t_end_; ::xsd::cxx::tree::one twoD_; checkpoint_optional checkpoint_; + statistics_optional statistics_; +}; + +class StatisticsType : public ::xml_schema::type { + public: + // x_bins + // + typedef ::xml_schema::int_ x_bins_type; + typedef ::xsd::cxx::tree::traits x_bins_traits; + + const x_bins_type& x_bins() const; + + x_bins_type& x_bins(); + + void x_bins(const x_bins_type& x); + + // y_bins + // + typedef ::xml_schema::int_ y_bins_type; + typedef ::xsd::cxx::tree::traits y_bins_traits; + + const y_bins_type& y_bins() const; + + y_bins_type& y_bins(); + + void y_bins(const y_bins_type& x); + + // output_interval + // + typedef ::xml_schema::int_ output_interval_type; + typedef ::xsd::cxx::tree::traits + output_interval_traits; + + const output_interval_type& output_interval() const; + + output_interval_type& output_interval(); + + void output_interval(const output_interval_type& x); + + // Constructors. + // + StatisticsType(const x_bins_type&, const y_bins_type&, + const output_interval_type&); + + StatisticsType(const ::xercesc::DOMElement& e, ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + StatisticsType(const StatisticsType& x, ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + virtual StatisticsType* _clone(::xml_schema::flags f = 0, + ::xml_schema::container* c = 0) const; + + StatisticsType& operator=(const StatisticsType& x); + + virtual ~StatisticsType(); + + // Implementation. + // + protected: + void parse(::xsd::cxx::xml::dom::parser&, ::xml_schema::flags); + + protected: + ::xsd::cxx::tree::one x_bins_; + ::xsd::cxx::tree::one y_bins_; + ::xsd::cxx::tree::one output_interval_; }; class cuboidType : public ::xml_schema::type { @@ -1782,6 +1865,8 @@ void simulation_(::xercesc::DOMDocument& d, const ::simulation& x, void operator<<(::xercesc::DOMElement&, const MetadataType&); +void operator<<(::xercesc::DOMElement&, const StatisticsType&); + void operator<<(::xercesc::DOMElement&, const cuboidType&); void operator<<(::xercesc::DOMElement&, const spheroidType&); diff --git a/src/io/file/out/checkpoint-schema.hxx b/src/io/file/out/checkpoint-schema.hxx index d962a1ed..1269f18a 100644 --- a/src/io/file/out/checkpoint-schema.hxx +++ b/src/io/file/out/checkpoint-schema.hxx @@ -50,7 +50,7 @@ #include #if (XSD_INT_VERSION != 4000000L) -// #error XSD runtime version mismatch +//#error XSD runtime version mismatch #endif #include From 4649ef02dcf660f114a3e40b4d75c242b6adcd6e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Sun, 19 Jan 2025 16:56:54 +0100 Subject: [PATCH 019/136] theoretically finished --- src/MolSim.cpp | 33 +++++++++++---- src/defs/Simulation.h | 1 + src/defs/containers/DirectSumContainer.cpp | 6 +++ src/defs/containers/DirectSumContainer.h | 2 + src/defs/containers/LinkedCellsContainer.h | 2 +- src/defs/containers/ParticleContainer.h | 7 ++++ src/io/file/in/xml/XmlReader.cpp | 12 ++++-- src/utils/Statistics.h | 48 ++++++++++++++++------ 8 files changed, 87 insertions(+), 24 deletions(-) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 4698957c..aecdc17d 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -16,6 +16,7 @@ #include "spdlog/stopwatch.h" #include "utils/ArrayUtils.h" #include "utils/SpdWrapper.h" +#include "utils/Statistics.h" int main(const int argc, char* argv[]) { #ifndef BENCHMARK @@ -45,7 +46,15 @@ int main(const int argc, char* argv[]) { .z_high = LinkedCellsConfig::Outflow, .z_low = LinkedCellsConfig::Outflow, }}, - + .statistics_config = + StatisticsConfig{ + .calc_stats = false, + .x_bins = 0, + .y_bins = 0, + .output_interval = 0, + .velocity_output_location = "", + .density_output_location = "", + }, }; auto [input_file, step_size, write_checkpoint] = CLArgumentParser::parse(argc, argv); @@ -113,8 +122,7 @@ int main(const int argc, char* argv[]) { int iteration = 0; auto number_of_particles = particles.size(); const auto start_time = std::chrono::high_resolution_clock::now(); - - + size_t particle_updates = 0; #ifndef BENCHMARK int writes = 0; @@ -123,8 +131,12 @@ int main(const int argc, char* argv[]) { spdlog::stopwatch stopwatch; auto time_of_last_mups = start_time; auto iteration_of_last_mups = 0; - // it is unfeasible to check the numbers of outflown particles every - // iteration, so it is assumed that the number of particles is constant + Statistics statistics( + arguments.statistics_config.x_bins, arguments.statistics_config.y_bins, + *container, + "./output/" + arguments.statistics_config.density_output_location, + "./output/" + arguments.statistics_config.velocity_output_location); + #endif while (current_time <= arguments.t_end) { @@ -147,6 +159,8 @@ int main(const int argc, char* argv[]) { } #endif + particle_updates += container->getParticleCount(); + #ifndef BENCHMARK if (current_time >= next_output_time) { plotParticles(outputDirectory, iteration, writer, *container); @@ -174,11 +188,11 @@ int main(const int argc, char* argv[]) { std::chrono::duration_cast( current_time_hrc - time_of_last_mups) .count(); - double mmups = (iteration - iteration_of_last_mups) * - static_cast(number_of_particles) * + double mmups = particle_updates * (1.0 / static_cast(microseconds)); iteration_of_last_mups = iteration; time_of_last_mups = current_time_hrc; + particle_updates = 0; // mmups are unaccounted for write time, therefore it is always a lower // bound @@ -190,6 +204,11 @@ int main(const int argc, char* argv[]) { percentage++; } } + + if (arguments.statistics_config.calc_stats && + iteration % arguments.statistics_config.output_interval == 0) { + statistics.writeStatistics(current_time); + } #endif iteration++; current_time = arguments.delta_t * iteration; diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index a4becbed..a0a08a89 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -62,6 +62,7 @@ struct ThermostatConfig { }; struct StatisticsConfig { + bool calc_stats{}; int x_bins{}; int y_bins{}; int output_interval{}; diff --git a/src/defs/containers/DirectSumContainer.cpp b/src/defs/containers/DirectSumContainer.cpp index df2daf00..695b1e4e 100644 --- a/src/defs/containers/DirectSumContainer.cpp +++ b/src/defs/containers/DirectSumContainer.cpp @@ -96,3 +96,9 @@ double DirectSumContainer::getKineticEnergy() { void DirectSumContainer::imposeInvariant() { SPDLOG_TRACE("DirectSumContainer::imposeInvariant()"); } + +ivec3 DirectSumContainer::getDomain() { + SPDLOG_TRACE("DirectSumContainer::getDomain()"); + return {-1, -1, -1}; +} + diff --git a/src/defs/containers/DirectSumContainer.h b/src/defs/containers/DirectSumContainer.h index 3bc866a5..af9240a2 100644 --- a/src/defs/containers/DirectSumContainer.h +++ b/src/defs/containers/DirectSumContainer.h @@ -92,4 +92,6 @@ class DirectSumContainer final : public ParticleContainer { size_t getParticleCount() override { return particles.size(); } size_t getSpecialParticleCount() override { return 0; }; + + ivec3 getDomain() override; }; \ No newline at end of file diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index eccf82d4..d71d6611 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -417,7 +417,7 @@ class LinkedCellsContainer final : public ParticleContainer { * @brief returns the domain of the container * @return the domain of the container */ - [[nodiscard]] ivec3 getDomain() const { return domain;} + ivec3 getDomain() override { return domain;} }; /** diff --git a/src/defs/containers/ParticleContainer.h b/src/defs/containers/ParticleContainer.h index 80e70722..5e411bd4 100644 --- a/src/defs/containers/ParticleContainer.h +++ b/src/defs/containers/ParticleContainer.h @@ -85,4 +85,11 @@ class ParticleContainer { * @return the current count of special particles left in the simulation */ [[nodiscard]] virtual size_t getSpecialParticleCount() = 0; + + + /** + * @brief returns the domain of the container + * @return the domain of the container + */ + virtual ivec3 getDomain() = 0; }; diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 93a08e09..90ade43b 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -74,17 +74,24 @@ void XmlReader::read(std::vector& particles, if (metadata.checkpoint().present()) { loadCheckpoint(metadata.checkpoint().get(), particles); } + StatisticsConfig statistics_config; if (metadata.statistics().present()) { auto statistics = metadata.statistics().get(); - StatisticsConfig statistics_config = { + statistics_config = { + .calc_stats = true, .x_bins = statistics.x_bins(), .y_bins = statistics.y_bins(), .output_interval = statistics.output_interval(), .velocity_output_location = "velocity.csv", .density_output_location = "density.csv", }; - simulation_parameters.statistics_config = statistics_config; + } else { + statistics_config = { + .calc_stats = false, + }; } + simulation_parameters.statistics_config = statistics_config; + if (config->thermostat().present()) { auto thermostat = config->thermostat(); ThermostatConfig thermostat_config = { @@ -168,7 +175,6 @@ void XmlReader::read(std::vector& particles, sg.generate(particles); } } - } catch (const std::exception& e) { SpdWrapper::get()->error("Error reading XML file: {}", e.what()); exit(EXIT_FAILURE); diff --git a/src/utils/Statistics.h b/src/utils/Statistics.h index 905d4337..f6c10a0e 100644 --- a/src/utils/Statistics.h +++ b/src/utils/Statistics.h @@ -5,26 +5,24 @@ #include "defs/containers/LinkedCellsContainer.h" #include "io/file/out/CSVWriter.h" +#include "utils/ArrayUtils.h" + class Statistics { private: - std::string density_profile_output_location; - std::string velocity_profile_output_location; int x_bins; int y_bins; CSVWriter density_profile_writer; CSVWriter velocity_profile_writer; - LinkedCellsContainer& container; + ParticleContainer& container; double x_bin_size; double y_bin_size; + double bin_volume; public: - Statistics(const int x_bins, const int y_bins, - LinkedCellsContainer& container, + Statistics(const int x_bins, const int y_bins, ParticleContainer& container, const std::string& density_profile_output_location, const std::string& velocity_profile_output_location) - : density_profile_output_location(density_profile_output_location), - velocity_profile_output_location(velocity_profile_output_location), - x_bins(x_bins), + : x_bins(x_bins), y_bins(y_bins), density_profile_writer(density_profile_output_location), velocity_profile_writer(velocity_profile_output_location), @@ -32,6 +30,7 @@ class Statistics { const ivec3 domain = container.getDomain(); x_bin_size = 1.0 * domain[0] / x_bins; y_bin_size = 1.0 * domain[1] / y_bins; + bin_volume = x_bin_size * y_bin_size * domain[2]; } /** @@ -40,15 +39,38 @@ class Statistics { * pattern. The bins are from left to right (x-axis), and for the lines from * down to up (y-axis) */ - void writeStatistics() { - std::vector> bins(x_bins * y_bins); + void writeStatistics(const double time) { + std::vector> bins(x_bins * y_bins); for (const auto p : container.getParticles()) { dvec3 position = p->getX(); - dvec3 velocity = p->getV(); + const int x_bin = static_cast(position[0] / x_bin_size); + const int y_bin = static_cast(position[1] / y_bin_size); + + bins[x_bin + y_bin * x_bin].push_back(p); + } - int x_bin = static_cast(position[0] / x_bin_size); - int y_bin = static_cast(position[1] / y_bin_size); + std::vector density_data; + std::vector velocity_data; + for (const auto& bin : bins) { + const size_t num_particles = bin.size(); + dvec3 sum_velocity = {0.0, 0.0, 0.0}; + + for (const auto p : bin) { + sum_velocity = sum_velocity + p->getV(); + } + + density_data.push_back( + std::to_string(static_cast(num_particles) / bin_volume)); + velocity_data.push_back( + std::to_string(sum_velocity[0] / static_cast(num_particles)) + + " " + + std::to_string(sum_velocity[1] / static_cast(num_particles)) + + " " + + std::to_string(sum_velocity[2] / static_cast(num_particles))); } + + density_profile_writer.writeLine(time, density_data); + velocity_profile_writer.writeLine(time, velocity_data); } }; \ No newline at end of file From 5b2b13844125487ef43137c2223b64ae71f4c530 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Wed, 22 Jan 2025 13:06:51 +0100 Subject: [PATCH 020/136] 3d prep, no integration --- src/defs/containers/LinkedCellsContainer.cpp | 76 ++++++++++++++++++-- src/defs/containers/LinkedCellsContainer.h | 11 ++- 2 files changed, 80 insertions(+), 7 deletions(-) diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 278c5a11..0fdebd64 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -44,8 +44,9 @@ LinkedCellsContainer::LinkedCellsContainer( // possible pairs are already iterated over for (std::size_t i = 0; i < 2; i++) { if (cell_count[i] < 3) { - SpdWrapper::get()->info( - "cell count is too small if reflective boundaries are used"); + SpdWrapper::get()->error( + "Cell count is too small if reflective boundaries are used! If this " + "is not a testing instance, please exit the simulation"); } } @@ -165,9 +166,8 @@ void LinkedCellsContainer::imposeInvariant() { // apply boundary condition // it is assumed that GhostParticles do not have to persist, so we dont have // to iterate over the halo cells of Reflective Boundaries - // accessible, 4 instead of 6 - for (size_t dimension = 0; dimension < 4; ++dimension) { + for (size_t dimension = 0; dimension < 6; ++dimension) { switch (boundaries[dimension]) { case LinkedCellsConfig::BoundaryType::Outflow: { // clear halo @@ -557,12 +557,12 @@ std::tuple LinkedCellsContainer::reflective_warp_around( // only once! skip this for the y dimension, since it was already calculated // in the x dimension - SpdWrapper::get()->info("cell should not be warped"); + DEBUG_PRINT("cell should not be warped"); return std::make_tuple(false, cell_coordinate, offset); } ivec3 new_cell_coordinate = cell_coordinate; - for (std::size_t dimension = 0; dimension < 2; dimension++) { + for (std::size_t dimension = 0; dimension < 3; dimension++) { if (cell_coordinate[dimension] == -1) { // low wrap around to high cell new_cell_coordinate[dimension] = cell_count[dimension] - 3; // top cell @@ -613,3 +613,67 @@ double LinkedCellsContainer::getKineticEnergy() { }); return E_kin * 0.5; } + +bool LinkedCellsContainer::isDoubleCorner( + const ivec3 cell_coordinate, const std::size_t raw_dimension) const { + // check whether it really is a corner + for (std::size_t dimension = 0; dimension < 3; dimension++) { + if (cell_coordinate[dimension] != -1 && + cell_coordinate[dimension] != cell_count[dimension] - 2) { + return false; // no problem, should be evaluated + } + } + + // TODO: make beautiful + // lookup table via some if statements + // ugly, but best I could think of + if (boundaries[xlow] == LinkedCellsConfig::Periodic && + boundaries[ylow] == LinkedCellsConfig::Periodic && + boundaries[zlow] != LinkedCellsConfig::Periodic) { + // 110 + if (raw_dimension == yhigh && + (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count[0] - 2)) { + return true; + } + return false; + } + if (boundaries[xlow] == LinkedCellsConfig::Periodic && + boundaries[ylow] != LinkedCellsConfig::Periodic && + boundaries[zlow] == LinkedCellsConfig::Periodic) { + // 101 + if (raw_dimension == zhigh && + (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count[0] - 2)) { + return true; + } + return false; + } + if (boundaries[xlow] != LinkedCellsConfig::Periodic && + boundaries[ylow] == LinkedCellsConfig::Periodic && + boundaries[zlow] == LinkedCellsConfig::Periodic) { + // 011 + if (raw_dimension == zhigh && + (cell_coordinate[1] == -1 || cell_coordinate[1] == cell_count[1] - 2)) { + return true; + } + return false; + } + if (boundaries[xlow] == LinkedCellsConfig::Periodic && + boundaries[ylow] == LinkedCellsConfig::Periodic && + boundaries[zlow] == LinkedCellsConfig::Periodic) { + // 111 + if (raw_dimension == yhigh && + (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count[0] - 2)) { + return true; + } + if (raw_dimension == zhigh && + (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count[0] - 2)) { + return true; + } + if (raw_dimension == zhigh && + (cell_coordinate[1] == -1 || cell_coordinate[1] == cell_count[1] - 2)) { + return true; + } + return false; + } + return false; +} diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index d71d6611..50132f36 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -417,7 +417,16 @@ class LinkedCellsContainer final : public ParticleContainer { * @brief returns the domain of the container * @return the domain of the container */ - ivec3 getDomain() override { return domain;} + ivec3 getDomain() override { return domain; } + + /** + * @brief if true, this corner should not be evaluated because it was already + * done + * @param cell_coordinate the coordinate of the cell + * @param raw_dimension the evaluated dimension + * @return if cell should be ignored + */ + inline bool isDoubleCorner(ivec3 cell_coordinate, std::size_t raw_dimension) const; }; /** From 5c9e03ab10207c7d35d6db63b363da546269b8d2 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Wed, 22 Jan 2025 13:47:18 +0100 Subject: [PATCH 021/136] add tests for checkpoints (unfinished) fix bug in Argument Parser (resetting global vars) --- src/io/CLArgumentParser.cpp | 12 +++++ src/io/file/out/XmlWriter.cpp | 3 +- tests/CMakeLists.txt | 3 +- tests/CheckpointTest.cpp | 80 ++++++++++++++++++++++++++++++++ tests/checkpoint_input_test.xml | 67 ++++++++++++++++++++++++++ tests/checkpoint_output_test.xml | 43 +++++++++++++++++ 6 files changed, 206 insertions(+), 2 deletions(-) create mode 100644 tests/CheckpointTest.cpp create mode 100644 tests/checkpoint_input_test.xml create mode 100644 tests/checkpoint_output_test.xml diff --git a/src/io/CLArgumentParser.cpp b/src/io/CLArgumentParser.cpp index 0ff8d62d..66d27c37 100644 --- a/src/io/CLArgumentParser.cpp +++ b/src/io/CLArgumentParser.cpp @@ -8,6 +8,7 @@ #include #include +#include #include #include "spdlog/fmt/bundled/chrono.h" @@ -25,6 +26,10 @@ std::tuple CLArgumentParser::parse( int opt; int option_index = 0; + for (int i = 0; i < argc; i++) { + std::cout << argv[i] << " " << std::endl; + } + std::filesystem::path input_file{}; double step_size = 0.5; bool write_checkpoint = false; @@ -43,6 +48,7 @@ std::tuple CLArgumentParser::parse( printUsage("Display Help page, no execution", argv[0]); exit(EXIT_FAILURE); case 'f': + std::cout << "file: " << optarg << std::endl; input_file = optarg; break; case 's': @@ -73,11 +79,17 @@ std::tuple CLArgumentParser::parse( printUsage(e.what(), argv[0]); exit(EXIT_FAILURE); } + SpdWrapper::get()->info("Resetting getopt vars ... "); + optind = 0; // Reset position for GNU + optarg = nullptr; // Reset argument pointer + optopt = 0; // Reset last option character + return {input_file, step_size, write_checkpoint}; } void CLArgumentParser::validateInputFile( const std::filesystem::path &file_path) { + SpdWrapper::get()->warn("Validating: {}", file_path.string()); if (!exists(file_path) || is_directory(file_path)) { printUsage("File does not exist", file_path); throw std::invalid_argument("Input file '" + std::string(file_path) + diff --git a/src/io/file/out/XmlWriter.cpp b/src/io/file/out/XmlWriter.cpp index 7a890694..aec1b8dd 100644 --- a/src/io/file/out/XmlWriter.cpp +++ b/src/io/file/out/XmlWriter.cpp @@ -39,7 +39,8 @@ void XmlWriter::writeFile(ParticleContainer& particle_container, const std::string& filepath) { try { ParticlesType xml_particles; - + SpdWrapper::get()->info("Writing {} particles to {}", + particle_container.size(), filepath.c_str()); particle_container.singleIterator( [&xml_particles](const Particle& particle) { const ParticleType xml_particle = wrapParticle(particle); diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index bc89f6ba..85f498ce 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -21,7 +21,8 @@ if (BUILD_TESTS) PeriodicBoundaryTest.cpp testUtil.h XmlReaderTest.cpp - ThermostatTest.cpp) + ThermostatTest.cpp + CheckpointTest.cpp) target_link_libraries(MolSimTest MolSimLib GTest::gtest_main) include(GoogleTest) diff --git a/tests/CheckpointTest.cpp b/tests/CheckpointTest.cpp new file mode 100644 index 00000000..91864f9d --- /dev/null +++ b/tests/CheckpointTest.cpp @@ -0,0 +1,80 @@ +// +// Created by jkr on 1/22/25. +// +#include + +#include + +#include "calc/VerletIntegrator.h" +#include "defs/Simulation.h" +#include "defs/containers/DirectSumContainer.h" +//#include "defs/containers/LinkedCellsContainer.cpp" +#include "defs/containers/LinkedCellsContainer.h" +#include "defs/containers/ParticleContainer.h" +#include "defs/types.h" +#include "forces/Gravity.h" +#include "forces/LennardJones.h" +#include "io/file/in/xml/XmlReader.h" +#include "io/file/out/XmlWriter.h" +#include "testUtil.h" + +/** + * @brief tests holding the temperature at 1.0 + */ +TEST(Checkpoint, cuboid) { + char arg0[] = "./MolSim"; + char arg1[] = "-f"; + char arg2[] = "../../../tests/checkpoint_input_test.xml"; + char* argv[] = {arg0, arg1, arg2}; + auto [name, step, write_checkpoint] = CLArgumentParser::parse(3, argv); + //const char * name = arg2; + + Arguments arguments; + std::vector particles; + + XmlReader::read(particles, name, arguments); + + LinkedCellsConfig config = {.domain = {300, 300, 1}, + .cutoff_radius = 3.0, + .boundary_config = { + .x_high = LinkedCellsConfig::Outflow, + .x_low = LinkedCellsConfig::Outflow, + .y_high = LinkedCellsConfig::Outflow, + .y_low = LinkedCellsConfig::Outflow, + .z_high = LinkedCellsConfig::Outflow, + .z_low = LinkedCellsConfig::Outflow, + }}; + + const std::unique_ptr container = + std::make_unique(config); + container->addParticles(particles); + container->imposeInvariant(); + + std::cout << particles.size() << " particles" << std::endl; + std::vector> interactive_forces; + interactive_forces.push_back(std::make_unique()); + + + std::vector> singular_forces; + + VerletIntegrator verlet_integrator(interactive_forces, singular_forces, + 0.1); + + if constexpr (true) { + XmlWriter::writeFile(*container, "./output/test.xml"); + } + std::cout << "New file trying .... " << std::endl; + char arg01[] = "MolSim"; + char arg11[] = "-f"; + char arg21[] = "../../../tests/checkpoint_output_test.xml"; + char arg31[] ="-c"; + char* argv1[] = {arg01, arg11, arg21, arg31}; + auto [name1, step1, write_checkpoint1] = CLArgumentParser::parse(4, argv1); +#if 1 + Arguments arguments1; + std::vector particles1; + XmlReader::read(particles1, name1, arguments1); + + ASSERT_EQ(particles.size(), particles1.size()); +#endif +} diff --git a/tests/checkpoint_input_test.xml b/tests/checkpoint_input_test.xml new file mode 100644 index 00000000..84c2b24c --- /dev/null +++ b/tests/checkpoint_input_test.xml @@ -0,0 +1,67 @@ + + + + + + + 300 + 300 + 1 + + 3.0 + + + + + + + + + + + + + + + + + + + + + + + + + + 0.0005 + 0 + true + + + + + 0.0 + 0.0 + 0.0 + + + 0 + 0 + 0 + + + 32 + 32 + 1 + + 1 + 1.1225 + 1.0 + 5.0 + 1.0 + 0.1 + + + diff --git a/tests/checkpoint_output_test.xml b/tests/checkpoint_output_test.xml new file mode 100644 index 00000000..7750f1c6 --- /dev/null +++ b/tests/checkpoint_output_test.xml @@ -0,0 +1,43 @@ + + + + + + + 300 + 300 + 1 + + 3.0 + + + + + + + + + + + + + + + + + + + + + + + + + + 0.0005 + 0 + true + ../../../scripts/output/test.xml + + From 157f8ac75f1e90ab768c8864c6e3e7819001a689 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Wed, 22 Jan 2025 14:25:10 +0100 Subject: [PATCH 022/136] 3d integration + test for 3d x !y !z periodic --- src/defs/containers/LinkedCellsContainer.cpp | 205 ++++++++++-------- src/defs/containers/LinkedCellsContainer.h | 7 + tests/BoundaryConditionsTest.cpp | 144 +++++++++++++ tests/CMakeLists.txt | 1 + tests/PeriodicBoundary3DTest.cpp | 215 +++++++++++++++++++ 5 files changed, 480 insertions(+), 92 deletions(-) create mode 100644 tests/PeriodicBoundary3DTest.cpp diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 0fdebd64..cd082f0e 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -185,87 +185,7 @@ void LinkedCellsContainer::imposeInvariant() { break; } case LinkedCellsConfig::Periodic: { - // move particles in halo to the other side - // calculate forces only for ?_high, so all particles are until then in - // the right place - const std::size_t problematic_dimension = dimension / 2; - const std::size_t problematic_dimension_direction = dimension % 2; - - for (const std::size_t cell_index : halo_direction_cells[dimension]) { - int counter = 0; - for (auto it = cells[cell_index].begin(); - it < cells[cell_index].end(); ++it) { - counter++; - dvec3 new_pos = it->getX(); - new_pos[problematic_dimension] += - domain[problematic_dimension] * - (problematic_dimension_direction % 2 == 0 ? 1 : -1); - const std::size_t shouldBeIndex = dvec3ToCellIndex(new_pos); - - it->setX(new_pos); - cells[shouldBeIndex].push_back(*it); - } - - cells[cell_index].clear(); - cells[cell_index].shrink_to_fit(); - } - - // skip force calculation for lower side of the axis - if (problematic_dimension_direction == 0) { - break; - } - - // iterate over all 9 / 3 cells on the other end - // for now strict 2D implementation for performance - for (const std::size_t cell_index : - boundary_direction_cells[dimension]) { - ivec3 cell_coordinates = cellIndexToCoord(cell_index); - - // change 3 to 9 for 3D - for (std::size_t i = 0; i < 3; ++i) { - ivec3 offset = index_offsets[problematic_dimension][i]; - const ivec3 cell_to_check = cell_coordinates + offset; - bool is_adjacent_cell; - ivec3 adjacent_cell_coordinates; - dvec3 particle_distance_offset; - - std::tie(is_adjacent_cell, adjacent_cell_coordinates, - particle_distance_offset) = - reflective_warp_around(cell_to_check, dimension); - - if (!is_adjacent_cell) { - continue; - } - - const auto adjacent_cell_index = - cellCoordToIndex(adjacent_cell_coordinates); - - // // account for the dimension that is checked - // particle_distance_offset[problematic_dimension] = - // domain[problematic_dimension]; - - // iterate over all pairs and calculate force - - for (Particle &p : cells[cell_index]) { - for (Particle &q : cells[adjacent_cell_index]) { - // distance check - const dvec3 accounted_particle_distance = - q.getX() - p.getX() + particle_distance_offset; - - if (ArrayUtils::L2InnerProduct(accounted_particle_distance) >= - cutoff * cutoff) { - continue; - } - - const dvec3 applied_force = - LennardJones::directionalForceWithOffset( - p, q, accounted_particle_distance); - p.setF(p.getF() + applied_force); - q.setF(q.getF() - applied_force); - } - } - } - } + applyPeriodicBoundary(dimension); break; } default: { @@ -545,18 +465,106 @@ void LinkedCellsContainer::apply_reflective_boundary(const size_t dimension) { } } +void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { + // move particles in halo to the other side + // calculate forces only for ?_high, so all particles are until then in + // the right place + const std::size_t problematic_dimension = dimension / 2; + const std::size_t problematic_dimension_direction = dimension % 2; + + for (const std::size_t cell_index : halo_direction_cells[dimension]) { + int counter = 0; + for (auto it = cells[cell_index].begin(); it < cells[cell_index].end(); + ++it) { + counter++; + dvec3 new_pos = it->getX(); + new_pos[problematic_dimension] += + domain[problematic_dimension] * + (problematic_dimension_direction % 2 == 0 ? 1 : -1); + const std::size_t shouldBeIndex = dvec3ToCellIndex(new_pos); + + it->setX(new_pos); + cells[shouldBeIndex].push_back(*it); + } + + cells[cell_index].clear(); + cells[cell_index].shrink_to_fit(); + } + + // skip force calculation for lower side of the axis + if (problematic_dimension_direction == 0) { + return; + } + + // iterate over all 9 / 3 cells on the other end + for (const std::size_t cell_index : boundary_direction_cells[dimension]) { + ivec3 cell_coordinates = cellIndexToCoord(cell_index); + + // change 3 to 9 for 3D + for (std::size_t i = 0; i < 9; ++i) { + ivec3 offset = index_offsets[problematic_dimension][i]; + const ivec3 cell_to_check = cell_coordinates + offset; + bool is_adjacent_cell; + ivec3 adjacent_cell_coordinates; + dvec3 particle_distance_offset; + + std::tie(is_adjacent_cell, adjacent_cell_coordinates, + particle_distance_offset) = + reflective_warp_around(cell_to_check, dimension); + + if (!is_adjacent_cell) { + continue; + } + + const auto adjacent_cell_index = + cellCoordToIndex(adjacent_cell_coordinates); + + // // account for the dimension that is checked + // particle_distance_offset[problematic_dimension] = + // domain[problematic_dimension]; + + // iterate over all pairs and calculate force + + for (Particle &p : cells[cell_index]) { + for (Particle &q : cells[adjacent_cell_index]) { + // distance check + const dvec3 accounted_particle_distance = + q.getX() - p.getX() + particle_distance_offset; + + if (ArrayUtils::L2InnerProduct(accounted_particle_distance) >= + cutoff * cutoff) { + continue; + } + + const dvec3 applied_force = LennardJones::directionalForceWithOffset( + p, q, accounted_particle_distance); + p.setF(p.getF() + applied_force); + q.setF(q.getF() - applied_force); + } + } + } + } +} + std::tuple LinkedCellsContainer::reflective_warp_around( const ivec3 cell_coordinate, const std::size_t raw_dimension) const { dvec3 offset = {0, 0, 0}; - if (raw_dimension == yhigh && - boundaries[xlow] == LinkedCellsConfig::Periodic && - boundaries[ylow] == LinkedCellsConfig::Periodic && - (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count[1] - 2)) { - // both dimensions are periodic -> make sure that corner cells are valid - // only once! skip this for the y dimension, since it was already calculated - // in the x dimension - + // if (raw_dimension == yhigh && + // boundaries[xlow] == LinkedCellsConfig::Periodic && + // boundaries[ylow] == LinkedCellsConfig::Periodic && + // (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count[1] - 2)) + // { + // // both dimensions are periodic -> make sure that corner cells are valid + // // only once! skip this for the y dimension, since it was already + // calculated + // // in the x dimension + // + // DEBUG_PRINT("cell should not be warped"); + // return std::make_tuple(false, cell_coordinate, offset); + // } + + if (isDoubleCorner(cell_coordinate, raw_dimension)) { DEBUG_PRINT("cell should not be warped"); return std::make_tuple(false, cell_coordinate, offset); } @@ -617,13 +625,22 @@ double LinkedCellsContainer::getKineticEnergy() { bool LinkedCellsContainer::isDoubleCorner( const ivec3 cell_coordinate, const std::size_t raw_dimension) const { // check whether it really is a corner + int edge_of_x_dimensions_counter = 0; for (std::size_t dimension = 0; dimension < 3; dimension++) { - if (cell_coordinate[dimension] != -1 && - cell_coordinate[dimension] != cell_count[dimension] - 2) { - return false; // no problem, should be evaluated + if (cell_coordinate[dimension] == -1 || + cell_coordinate[dimension] == cell_count[dimension] - 2) { + edge_of_x_dimensions_counter++; } } + if (edge_of_x_dimensions_counter != 2) { + SpdWrapper::get()->info("[{}, {}, {}] is not a corner!", cell_coordinate[0], + cell_coordinate[1], cell_coordinate[2]); + return false; + } + SpdWrapper::get()->info("[{}, {}, {}] is a corner!", cell_coordinate[0], + cell_coordinate[1], cell_coordinate[2]); + // TODO: make beautiful // lookup table via some if statements // ugly, but best I could think of @@ -631,6 +648,7 @@ bool LinkedCellsContainer::isDoubleCorner( boundaries[ylow] == LinkedCellsConfig::Periodic && boundaries[zlow] != LinkedCellsConfig::Periodic) { // 110 + SpdWrapper::get()->info("isDoubleCorner - xlow ylow !zlow"); if (raw_dimension == yhigh && (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count[0] - 2)) { return true; @@ -641,6 +659,7 @@ bool LinkedCellsContainer::isDoubleCorner( boundaries[ylow] != LinkedCellsConfig::Periodic && boundaries[zlow] == LinkedCellsConfig::Periodic) { // 101 + SpdWrapper::get()->info("isDoubleCorner - xlow !ylow zlow"); if (raw_dimension == zhigh && (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count[0] - 2)) { return true; @@ -651,6 +670,7 @@ bool LinkedCellsContainer::isDoubleCorner( boundaries[ylow] == LinkedCellsConfig::Periodic && boundaries[zlow] == LinkedCellsConfig::Periodic) { // 011 + SpdWrapper::get()->info("isDoubleCorner - !xlow ylow zlow"); if (raw_dimension == zhigh && (cell_coordinate[1] == -1 || cell_coordinate[1] == cell_count[1] - 2)) { return true; @@ -661,6 +681,7 @@ bool LinkedCellsContainer::isDoubleCorner( boundaries[ylow] == LinkedCellsConfig::Periodic && boundaries[zlow] == LinkedCellsConfig::Periodic) { // 111 + SpdWrapper::get()->info("isDoubleCorner - xlow ylow zlow"); if (raw_dimension == yhigh && (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count[0] - 2)) { return true; diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index 50132f36..456c2e65 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -205,6 +205,13 @@ class LinkedCellsContainer final : public ParticleContainer { */ [[nodiscard]] std::size_t size() const override; + /** + * applies the periodic boundary conditions to the given dimension + * @param dimension the dimension that the periodic boundary should be applied + * to + */ + inline void applyPeriodicBoundary(size_t dimension); + /** * @brief Impose the invariant, that the particles are spatially sorted into * the correct vectors diff --git a/tests/BoundaryConditionsTest.cpp b/tests/BoundaryConditionsTest.cpp index e1c84320..8511a2a6 100644 --- a/tests/BoundaryConditionsTest.cpp +++ b/tests/BoundaryConditionsTest.cpp @@ -243,6 +243,60 @@ TEST(BoundaryConditions, ylow_Outflow) { EXPECT_EQ(container.size(), 0) << "Particle was not deleted"; } +/** + * test zhigh outflow + */ +TEST(BoundaryConditions, zhigh_Outflow) { + LinkedCellsContainer container( + {.domain = {3, 3, 3}, + .cutoff_radius = 3, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Reflective, + LinkedCellsConfig::BoundaryType::Reflective, + LinkedCellsConfig::BoundaryType::Reflective, + LinkedCellsConfig::BoundaryType::Reflective, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Reflective, + }}); + + const Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); + container.addParticle(p); + EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; + + container.singleIterator([this](Particle& p) { p.setX({1, 1, 4}); }); + EXPECT_EQ(container.size(), 1) << "Number of Particles is not 1"; + + container.imposeInvariant(); + EXPECT_EQ(container.size(), 0) << "Particle was not deleted"; +} + +/** + * test zlow outflow + */ +TEST(BoundaryConditions, zlow_Outflow) { + LinkedCellsContainer container( + {.domain = {3, 3, 3}, + .cutoff_radius = 3, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Reflective, + LinkedCellsConfig::BoundaryType::Reflective, + LinkedCellsConfig::BoundaryType::Reflective, + LinkedCellsConfig::BoundaryType::Reflective, + LinkedCellsConfig::BoundaryType::Reflective, + LinkedCellsConfig::BoundaryType::Outflow, + }}); + + const Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); + container.addParticle(p); + EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; + + container.singleIterator([this](Particle& p) { p.setX({1, 1, -1}); }); + EXPECT_EQ(container.size(), 1) << "Number of Particles is not 1"; + + container.imposeInvariant(); + EXPECT_EQ(container.size(), 0) << "Particle was not deleted"; +} + /** * test xlow Reflective boundary and that no energy is gained */ @@ -422,3 +476,93 @@ TEST(BoundaryConditions, yhigh_Reflective) { DVEC3_NEAR(p.getV(), {0.0, -1.0, 0.0}, "Violated the law of conservation of energy", 1e-5); }); } + +/** + * test zlow Reflective boundary and that no energy is gained + */ +TEST(BoundaryConditions, zlow_Reflective) { + LinkedCellsContainer container( + {.domain = {3, 90, 3}, // better safe than sorry + .cutoff_radius = 3, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Reflective, + }}); + + const Particle p({1, 1, 0.7}, {0, 0, -1}, 1, 1, 1); + container.addParticle(p); + EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; + + // simulate 10.000 steps for a specific delta t to assure that it turned around + for (int i = 0; i < 10000; i++) { + double delta_t = 0.00005; + container.singleIterator([this, delta_t](Particle& p) { + const dvec3 new_x = p.getX() + delta_t * p.getV() + + (delta_t * delta_t / (2 * p.getM())) * (p.getF()); + p.setX(new_x); + }); + + container.singleIterator([](Particle& p) { p.updateForceInTime(); }); + + container.imposeInvariant(); + + container.singleIterator([this, delta_t](Particle& p) { + const dvec3 new_v = + p.getV() + (delta_t / (2 * p.getM()) * (p.getOldF() + p.getF())); + p.setV(new_v); + }); + } + + container.singleIterator([this](Particle& p) { + DVEC3_NEAR(p.getV(), {0.0, 0, 1.0}, "Violated the law of conservation of energy", 1e-5); + }); +} + +/** + * test zhigh Reflective boundary and that no energy is gained + */ +TEST(BoundaryConditions, zhigh_Reflective) { + LinkedCellsContainer container( + {.domain = {3, 90, 3}, // better safe than sorry + .cutoff_radius = 3, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Reflective, + LinkedCellsConfig::BoundaryType::Outflow, + }}); + + const Particle p({1, 1, 89.3}, {0, 0, 1}, 1, 1, 1); + container.addParticle(p); + EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; + + // simulate 10.000 steps for a specific delta t to assure that it turned around + for (int i = 0; i < 10000; i++) { + double delta_t = 0.00005; + container.singleIterator([this, delta_t](Particle& p) { + const dvec3 new_x = p.getX() + delta_t * p.getV() + + (delta_t * delta_t / (2 * p.getM())) * (p.getF()); + p.setX(new_x); + }); + + container.singleIterator([](Particle& p) { p.updateForceInTime(); }); + + container.imposeInvariant(); + + container.singleIterator([this, delta_t](Particle& p) { + const dvec3 new_v = + p.getV() + (delta_t / (2 * p.getM()) * (p.getOldF() + p.getF())); + p.setV(new_v); + }); + } + + container.singleIterator([this](Particle& p) { + DVEC3_NEAR(p.getV(), {0.0, 0.0, -1.0}, "Violated the law of conservation of energy", 1e-5); + }); +} \ No newline at end of file diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index bc89f6ba..ae926b65 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -19,6 +19,7 @@ if (BUILD_TESTS) VerletIntegratorTest.cpp BoundaryConditionsTest.cpp PeriodicBoundaryTest.cpp + PeriodicBoundary3DTest.cpp testUtil.h XmlReaderTest.cpp ThermostatTest.cpp) diff --git a/tests/PeriodicBoundary3DTest.cpp b/tests/PeriodicBoundary3DTest.cpp new file mode 100644 index 00000000..3bd2ea5e --- /dev/null +++ b/tests/PeriodicBoundary3DTest.cpp @@ -0,0 +1,215 @@ +// +// Created by maximilian on 22.01.25. +// +#include + +#include "defs/Particle.h" +#include "defs/containers/LinkedCellsContainer.h" +#include "forces/LennardJones.h" +#include "testUtil.h" +#include "utils/ArrayUtils.h" + + +/** + * note by the author: this does test ALL combinations for a 3x3 (and therefore 5x5) cube. + * I spent too much time doing this + */ + +/** side view + * +--+--+--+--+--+ + * 3 |ea|eb|ec|ed|ee| + * +--+--+--+--+--+ + * 2 |da|db|dc|dd|de| + * +--+--+--+--+--+ + * 1 |ca|cb|cc|cd|ce| + * +--+--+--+--+--+ + * 0 |ba|bb|bc|bd|be| + * +--+--+--+--+--+ + * -1 |aa|ab|ac|ad|ae| + * +--+--+--+--+--+ + * -1 0 1 2 3 + */ + +//[[======================== warping tests ===================================]] + +/** + * tests warping in 3D for only x periodic + * and only the most interesting cells, because else it would be too much + */ +TEST(PeriodicBoundary3D, warpingX) { + const LinkedCellsContainer container( + {.domain = {3, 3, 3}, + .cutoff_radius = 1, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + }}); + bool is_adjacent; + ivec3 new_coordinates; + dvec3 offset; + + // row 3 + // ea + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, -1}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ea"; + + // eb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 0}, xhigh); + EXPECT_EQ(is_adjacent, false) << "eb"; + + // ec + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 1}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ec"; + + // ed + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 2}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ed"; + + // ee + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 3}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ee"; + + //----------------------------------------// + // row2 + // da + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, -1}, xhigh); + EXPECT_EQ(is_adjacent, false) << "da"; + + // db + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 0}, xhigh); + constexpr dvec3 expected_offset11 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "db"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); + DVEC3_NEAR(offset, expected_offset11, "Offset wrong", 1e-5); + + // dc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 1}, xhigh); + constexpr dvec3 expected_offset12 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "dc"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 1}); + DVEC3_NEAR(offset, expected_offset12, "Offset wrong", 1e-5); + + // dd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 2}, xhigh); + constexpr dvec3 expected_offset13 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "dd"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 2}); + DVEC3_NEAR(offset, expected_offset13, "Offset wrong", 1e-5); + + // de + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 3}, xhigh); + EXPECT_EQ(is_adjacent, false) << "de"; + + //----------------------------------------// + // row1 + // ca + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, -1}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ca"; + + // cb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 0}, xhigh); + constexpr dvec3 expected_offset21 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "cb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); + DVEC3_NEAR(offset, expected_offset21, "Offset wrong", 1e-5); + + // cc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 1}, xhigh); + constexpr dvec3 expected_offset22 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "cc"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 1}); + DVEC3_NEAR(offset, expected_offset22, "Offset wrong", 1e-5); + + // cd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 2}, xhigh); + constexpr dvec3 expected_offset23 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "cd"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 2}); + DVEC3_NEAR(offset, expected_offset23, "Offset wrong", 1e-5); + + // ce + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 3}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ce"; + + //----------------------------------------// + // row0 + // ba + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, -1}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ba"; + + // bb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 0}, xhigh); + constexpr dvec3 expected_offset31 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "bb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset31, "Offset wrong", 1e-5); + + // bc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 1}, xhigh); + constexpr dvec3 expected_offset32 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "bc"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); + DVEC3_NEAR(offset, expected_offset32, "Offset wrong", 1e-5); + + // bd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 2}, xhigh); + constexpr dvec3 expected_offset33 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "bd"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); + DVEC3_NEAR(offset, expected_offset33, "Offset wrong", 1e-5); + + // be + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 3}, xhigh); + EXPECT_EQ(is_adjacent, false) << "be"; + + //----------------------------------------// + // row-1 + // aa + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, -1}, xhigh); + EXPECT_EQ(is_adjacent, false) << "aa"; + + // ab + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 0}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ab"; + + // ac + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 1}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ac"; + + // ad + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 2}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ad"; + + // ae + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 3}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ae"; +} \ No newline at end of file From 9b1abf3d289b31ada067cdd69fb0a308257b4896 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Wed, 22 Jan 2025 14:33:49 +0100 Subject: [PATCH 023/136] test for 3d !x y !z periodic --- tests/PeriodicBoundary3DTest.cpp | 182 +++++++++++++++++++++++++++++++ 1 file changed, 182 insertions(+) diff --git a/tests/PeriodicBoundary3DTest.cpp b/tests/PeriodicBoundary3DTest.cpp index 3bd2ea5e..4cddb3ce 100644 --- a/tests/PeriodicBoundary3DTest.cpp +++ b/tests/PeriodicBoundary3DTest.cpp @@ -212,4 +212,186 @@ TEST(PeriodicBoundary3D, warpingX) { std::tie(is_adjacent, new_coordinates, offset) = container.reflective_warp_around_testing({3, -1, 3}, xhigh); EXPECT_EQ(is_adjacent, false) << "ae"; +} + +/** + * tests warping in 3D for only y periodic + * and only the most interesting cells, because else it would be too much + */ +TEST(PeriodicBoundary3D, warpingY) { + const LinkedCellsContainer container( + {.domain = {3, 3, 3}, + .cutoff_radius = 1, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + }}); + bool is_adjacent; + ivec3 new_coordinates; + dvec3 offset; + + // row 3 + // ea + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, 3}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ea"; + + // eb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 3}, yhigh); + EXPECT_EQ(is_adjacent, false) << "eb"; + + // ec + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 3}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ec"; + + // ed + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 3}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ed"; + + // ee + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 3}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ee"; + + //----------------------------------------// + // row2 + // da + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, 2}, yhigh); + EXPECT_EQ(is_adjacent, false) << "da"; + + // db + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 2}, yhigh); + constexpr dvec3 expected_offset11 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "db"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); + DVEC3_NEAR(offset, expected_offset11, "Offset wrong", 1e-5); + + // dc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 2}, yhigh); + constexpr dvec3 expected_offset12 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "dc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 2}); + DVEC3_NEAR(offset, expected_offset12, "Offset wrong", 1e-5); + + // dd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 2}, yhigh); + constexpr dvec3 expected_offset13 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "dd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 2}); + DVEC3_NEAR(offset, expected_offset13, "Offset wrong", 1e-5); + + // de + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 2}, yhigh); + EXPECT_EQ(is_adjacent, false) << "de"; + + //----------------------------------------// + // row1 + // ca + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, 1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ca"; + + // cb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 1}, yhigh); + constexpr dvec3 expected_offset21 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "cb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); + DVEC3_NEAR(offset, expected_offset21, "Offset wrong", 1e-5); + + // cc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 1}, yhigh); + constexpr dvec3 expected_offset22 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "cc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 1}); + DVEC3_NEAR(offset, expected_offset22, "Offset wrong", 1e-5); + + // cd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 1}, yhigh); + constexpr dvec3 expected_offset23 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "cd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 1}); + DVEC3_NEAR(offset, expected_offset23, "Offset wrong", 1e-5); + + // ce + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ce"; + + //----------------------------------------// + // row0 + // ba + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, 0}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ba"; + + // bb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 0}, yhigh); + constexpr dvec3 expected_offset31 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "bb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset31, "Offset wrong", 1e-5); + + // bc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 0}, yhigh); + constexpr dvec3 expected_offset32 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "bc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); + DVEC3_NEAR(offset, expected_offset32, "Offset wrong", 1e-5); + + // bd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 0}, yhigh); + constexpr dvec3 expected_offset33 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "bd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); + DVEC3_NEAR(offset, expected_offset33, "Offset wrong", 1e-5); + + // be + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 0}, yhigh); + EXPECT_EQ(is_adjacent, false) << "be"; + + //----------------------------------------// + // row-1 + // aa + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, -1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "aa"; + + // ab + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, -1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ab"; + + // ac + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, -1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ac"; + + // ad + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, -1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ad"; + + // ae + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, -1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ae"; } \ No newline at end of file From e0f1747dbee4404ec8104186a57d745c52fdf56e Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Wed, 22 Jan 2025 14:35:08 +0100 Subject: [PATCH 024/136] filepaths should work now --- input/checkpoint_test.xml | 421 +++++++++++++++++++++++++++++++ src/io/file/in/xml/XmlReader.cpp | 2 + src/io/file/out/XmlWriter.cpp | 6 +- tests/CheckpointTest.cpp | 2 +- tests/checkpoint_input_test.xml | 4 +- tests/checkpoint_output_test.xml | 2 +- tests/checkpoint_test.xml | 421 +++++++++++++++++++++++++++++++ 7 files changed, 851 insertions(+), 7 deletions(-) create mode 100644 input/checkpoint_test.xml create mode 100644 tests/checkpoint_test.xml diff --git a/input/checkpoint_test.xml b/input/checkpoint_test.xml new file mode 100644 index 00000000..beae10b6 --- /dev/null +++ b/input/checkpoint_test.xml @@ -0,0 +1,421 @@ + + + + + + 0 + 0 + 0 + + + -0.171411273958766 + 0.017805682714513 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 0 + 1.1225 + 0 + + + 0.005717886769296 + -0.14097969926348 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 0 + 2.245 + 0 + + + 0.075628398756773 + -0.058227370160875 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 1.1225 + 0 + 0 + + + 0.101671523409665 + -0.058440003785361 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 1.1225 + 1.1225 + 0 + + + -0.010449378899789 + -0.108907912123567 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 1.1225 + 2.245 + 0 + + + -0.02793671721514 + -0.002863948544169 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 2.245 + 0 + 0 + + + 0.080745488421505 + -0.133418314783138 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 2.245 + 1.1225 + 0 + + + -0.048231620436432 + -0.018917515111695 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 2.245 + 2.245 + 0 + + + 0.019038195229484 + 0.001778663250887 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 0 + 3.3675 + 0 + + + -0.160245069741753 + -0.030433177632549 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 1.1225 + 3.3675 + 0 + + + -0.069003056789251 + 0.119263761036313 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 2.245 + 3.3675 + 0 + + + 0.039878898022719 + 0.183932001456814 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 3.3675 + 0 + 0 + + + -0.040381539473182 + -0.124431204741395 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 3.3675 + 1.1225 + 0 + + + 0.075198966907333 + 0.059770937404545 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 3.3675 + 2.245 + 0 + + + 0.01341068438439 + -0.238647772309973 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 3.3675 + 3.3675 + 0 + + + -0.028889381162795 + -0.075648394479965 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 60bd2aba..1ec7bc91 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -172,6 +172,7 @@ void XmlReader::loadCheckpoint(const std::string& _filepath, const std::unique_ptr<::CheckpointType> checkpoint = Checkpoint(filepath); SpdWrapper::get()->info("Reading checkpoint particles"); std::vector temp_particles; + int i = 0; for (const auto& p : checkpoint->Particles().Particle()) { auto position = unwrapVec(p.Position(), "position"); @@ -186,6 +187,7 @@ void XmlReader::loadCheckpoint(const std::string& _filepath, int type = p.type(); temp_particles.emplace_back(position, velocity, force, old_force, mass, type, epsilon, sigma); + std::cout << "Particle " << i++ << std::endl; } SpdWrapper::get()->info("Read {} particles from checkpoint", temp_particles.size()); diff --git a/src/io/file/out/XmlWriter.cpp b/src/io/file/out/XmlWriter.cpp index aec1b8dd..df71b932 100644 --- a/src/io/file/out/XmlWriter.cpp +++ b/src/io/file/out/XmlWriter.cpp @@ -6,7 +6,7 @@ #include #include #include - +#include #include "defs/Thermostat.h" #include "io/file/out/checkpoint-schema.hxx" @@ -49,7 +49,8 @@ void XmlWriter::writeFile(ParticleContainer& particle_container, xml_schema::namespace_infomap map; map[""].name = ""; - map[""].schema = "../../src/io/file/out/checkpoint-schema.xsd"; + map[""].schema = "../src/io/file/out/checkpoint-schema.xsd"; + std::ostringstream fileName; CheckpointType checkpoint{xml_particles}; @@ -58,7 +59,6 @@ void XmlWriter::writeFile(ParticleContainer& particle_container, SpdWrapper::get()->info("--- Written checkpoint to {}", filepath); Checkpoint(checkpoint_file, checkpoint, map); checkpoint_file.close(); - } catch (const std::exception& e) { std::cerr << "Error writing XML file: " << e.what() << "\n"; } diff --git a/tests/CheckpointTest.cpp b/tests/CheckpointTest.cpp index 91864f9d..dc428dcf 100644 --- a/tests/CheckpointTest.cpp +++ b/tests/CheckpointTest.cpp @@ -61,7 +61,7 @@ TEST(Checkpoint, cuboid) { 0.1); if constexpr (true) { - XmlWriter::writeFile(*container, "./output/test.xml"); + XmlWriter::writeFile(*container, "../../../input/checkpoint_test.xml"); } std::cout << "New file trying .... " << std::endl; char arg01[] = "MolSim"; diff --git a/tests/checkpoint_input_test.xml b/tests/checkpoint_input_test.xml index 84c2b24c..7153c2be 100644 --- a/tests/checkpoint_input_test.xml +++ b/tests/checkpoint_input_test.xml @@ -52,8 +52,8 @@ 0 - 32 - 32 + 4 + 4 1 1 diff --git a/tests/checkpoint_output_test.xml b/tests/checkpoint_output_test.xml index 7750f1c6..5b5c80b7 100644 --- a/tests/checkpoint_output_test.xml +++ b/tests/checkpoint_output_test.xml @@ -38,6 +38,6 @@ 0.0005 0 true - ../../../scripts/output/test.xml + ../../../input/checkpoint_test.xml diff --git a/tests/checkpoint_test.xml b/tests/checkpoint_test.xml new file mode 100644 index 00000000..674e24c8 --- /dev/null +++ b/tests/checkpoint_test.xml @@ -0,0 +1,421 @@ + + + + + + 0 + 0 + 0 + + + -0.171411273958766 + 0.017805682714513 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 0 + 1.1225 + 0 + + + 0.005717886769296 + -0.14097969926348 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 0 + 2.245 + 0 + + + 0.075628398756773 + -0.058227370160875 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 1.1225 + 0 + 0 + + + 0.101671523409665 + -0.058440003785361 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 1.1225 + 1.1225 + 0 + + + -0.010449378899789 + -0.108907912123567 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 1.1225 + 2.245 + 0 + + + -0.02793671721514 + -0.002863948544169 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 2.245 + 0 + 0 + + + 0.080745488421505 + -0.133418314783138 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 2.245 + 1.1225 + 0 + + + -0.048231620436432 + -0.018917515111695 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 2.245 + 2.245 + 0 + + + 0.019038195229484 + 0.001778663250887 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 0 + 3.3675 + 0 + + + -0.160245069741753 + -0.030433177632549 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 1.1225 + 3.3675 + 0 + + + -0.069003056789251 + 0.119263761036313 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 2.245 + 3.3675 + 0 + + + 0.039878898022719 + 0.183932001456814 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 3.3675 + 0 + 0 + + + -0.040381539473182 + -0.124431204741395 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 3.3675 + 1.1225 + 0 + + + 0.075198966907333 + 0.059770937404545 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 3.3675 + 2.245 + 0 + + + 0.01341068438439 + -0.238647772309973 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 3.3675 + 3.3675 + 0 + + + -0.028889381162795 + -0.075648394479965 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + From c5676485001251f79faaa4ae2f8589a1b892d6f1 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Wed, 22 Jan 2025 14:39:21 +0100 Subject: [PATCH 025/136] test for 3d !x !y z periodic --- tests/PeriodicBoundary3DTest.cpp | 182 +++++++++++++++++++++++++++++++ 1 file changed, 182 insertions(+) diff --git a/tests/PeriodicBoundary3DTest.cpp b/tests/PeriodicBoundary3DTest.cpp index 4cddb3ce..991c362e 100644 --- a/tests/PeriodicBoundary3DTest.cpp +++ b/tests/PeriodicBoundary3DTest.cpp @@ -394,4 +394,186 @@ TEST(PeriodicBoundary3D, warpingY) { std::tie(is_adjacent, new_coordinates, offset) = container.reflective_warp_around_testing({3, 3, -1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ae"; +} + +/** + * tests warping in 3D for only z periodic + * and only the most interesting cells, because else it would be too much + */ +TEST(PeriodicBoundary3D, warpingZ) { + const LinkedCellsContainer container( + {.domain = {3, 3, 3}, + .cutoff_radius = 1, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + }}); + bool is_adjacent; + ivec3 new_coordinates; + dvec3 offset; + + // row 3 + // ea + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 2, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ea"; + + // eb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "eb"; + + // ec + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ec"; + + // ed + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ed"; + + // ee + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ee"; + + //----------------------------------------// + // row2 + // da + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 2, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "da"; + + // db + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 2, 3}, zhigh); + constexpr dvec3 expected_offset11 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "db"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); + DVEC3_NEAR(offset, expected_offset11, "Offset wrong", 1e-5); + + // dc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 2, 3}, zhigh); + constexpr dvec3 expected_offset12 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "dc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 2, 0}); + DVEC3_NEAR(offset, expected_offset12, "Offset wrong", 1e-5); + + // dd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 2, 3}, zhigh); + constexpr dvec3 expected_offset13 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "dd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 2, 0}); + DVEC3_NEAR(offset, expected_offset13, "Offset wrong", 1e-5); + + // de + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "de"; + + //----------------------------------------// + // row1 + // ca + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ca"; + + // cb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 1, 3}, zhigh); + constexpr dvec3 expected_offset21 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "cb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); + DVEC3_NEAR(offset, expected_offset21, "Offset wrong", 1e-5); + + // cc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 1, 3}, zhigh); + constexpr dvec3 expected_offset22 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "cc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 1, 0}); + DVEC3_NEAR(offset, expected_offset22, "Offset wrong", 1e-5); + + // cd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 1, 3}, zhigh); + constexpr dvec3 expected_offset23 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "cd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 1, 0}); + DVEC3_NEAR(offset, expected_offset23, "Offset wrong", 1e-5); + + // ce + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ce"; + + //----------------------------------------// + // row0 + // ba + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 0, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ba"; + + // bb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 0, 3}, zhigh); + constexpr dvec3 expected_offset31 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "bb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset31, "Offset wrong", 1e-5); + + // bc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 0, 3}, zhigh); + constexpr dvec3 expected_offset32 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "bc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); + DVEC3_NEAR(offset, expected_offset32, "Offset wrong", 1e-5); + + // bd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 0, 3}, zhigh); + constexpr dvec3 expected_offset33 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "bd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); + DVEC3_NEAR(offset, expected_offset33, "Offset wrong", 1e-5); + + // be + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "be"; + + //----------------------------------------// + // row-1 + // aa + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "aa"; + + // ab + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ab"; + + // ac + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ac"; + + // ad + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ad"; + + // ae + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ae"; } \ No newline at end of file From 4503dbb18798331ab86e3864758b67075604beb4 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Wed, 22 Jan 2025 14:45:25 +0100 Subject: [PATCH 026/136] tests done, compare all particles by X --- tests/CheckpointTest.cpp | 16 +- tests/checkpoint_test.xml | 421 -------------------------------------- tests/testUtil.h | 12 ++ 3 files changed, 26 insertions(+), 423 deletions(-) delete mode 100644 tests/checkpoint_test.xml diff --git a/tests/CheckpointTest.cpp b/tests/CheckpointTest.cpp index dc428dcf..bd2c68ea 100644 --- a/tests/CheckpointTest.cpp +++ b/tests/CheckpointTest.cpp @@ -70,11 +70,23 @@ TEST(Checkpoint, cuboid) { char arg31[] ="-c"; char* argv1[] = {arg01, arg11, arg21, arg31}; auto [name1, step1, write_checkpoint1] = CLArgumentParser::parse(4, argv1); -#if 1 + Arguments arguments1; std::vector particles1; XmlReader::read(particles1, name1, arguments1); ASSERT_EQ(particles.size(), particles1.size()); -#endif + + std::sort(particles.begin(), particles.end(), [](const Particle& a, const Particle& b) { + return a.getX() < b.getX(); + }); + + std::sort(particles1.begin(), particles1.end(), [](const Particle& a, const Particle& b) { + return a.getX() < b.getX(); + }); + + for (size_t i = 0; i < particles.size(); ++i) { + ASSERT_EQ_VEC3(particles[i].getX(), particles1[i].getX(), "Vectors not equal at index " + std::to_string(i)); + } + } diff --git a/tests/checkpoint_test.xml b/tests/checkpoint_test.xml deleted file mode 100644 index 674e24c8..00000000 --- a/tests/checkpoint_test.xml +++ /dev/null @@ -1,421 +0,0 @@ - - - - - - 0 - 0 - 0 - - - -0.171411273958766 - 0.017805682714513 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - 1 - 5 - 1 - 1 - - - - 0 - 1.1225 - 0 - - - 0.005717886769296 - -0.14097969926348 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - 1 - 5 - 1 - 1 - - - - 0 - 2.245 - 0 - - - 0.075628398756773 - -0.058227370160875 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - 1 - 5 - 1 - 1 - - - - 1.1225 - 0 - 0 - - - 0.101671523409665 - -0.058440003785361 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - 1 - 5 - 1 - 1 - - - - 1.1225 - 1.1225 - 0 - - - -0.010449378899789 - -0.108907912123567 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - 1 - 5 - 1 - 1 - - - - 1.1225 - 2.245 - 0 - - - -0.02793671721514 - -0.002863948544169 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - 1 - 5 - 1 - 1 - - - - 2.245 - 0 - 0 - - - 0.080745488421505 - -0.133418314783138 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - 1 - 5 - 1 - 1 - - - - 2.245 - 1.1225 - 0 - - - -0.048231620436432 - -0.018917515111695 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - 1 - 5 - 1 - 1 - - - - 2.245 - 2.245 - 0 - - - 0.019038195229484 - 0.001778663250887 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - 1 - 5 - 1 - 1 - - - - 0 - 3.3675 - 0 - - - -0.160245069741753 - -0.030433177632549 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - 1 - 5 - 1 - 1 - - - - 1.1225 - 3.3675 - 0 - - - -0.069003056789251 - 0.119263761036313 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - 1 - 5 - 1 - 1 - - - - 2.245 - 3.3675 - 0 - - - 0.039878898022719 - 0.183932001456814 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - 1 - 5 - 1 - 1 - - - - 3.3675 - 0 - 0 - - - -0.040381539473182 - -0.124431204741395 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - 1 - 5 - 1 - 1 - - - - 3.3675 - 1.1225 - 0 - - - 0.075198966907333 - 0.059770937404545 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - 1 - 5 - 1 - 1 - - - - 3.3675 - 2.245 - 0 - - - 0.01341068438439 - -0.238647772309973 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - 1 - 5 - 1 - 1 - - - - 3.3675 - 3.3675 - 0 - - - -0.028889381162795 - -0.075648394479965 - 0 - - - 0 - 0 - 0 - - - 0 - 0 - 0 - - 1 - 5 - 1 - 1 - - - diff --git a/tests/testUtil.h b/tests/testUtil.h index fb8bc1c8..68b070ae 100644 --- a/tests/testUtil.h +++ b/tests/testUtil.h @@ -16,6 +16,18 @@ inline void DVEC3_NEAR(const dvec3& a, const dvec3& b, const std::string& error, for (int i = 0; i < 3; ++i) EXPECT_NEAR(a[i], b[i], eps) << error; } + +/** + * @brief checks if vector a is equal to vector b + * + * @param a vector a + * @param b vector b + * @param error error message on failure + */ +inline void ASSERT_EQ_VEC3(const dvec3& a, const dvec3& b, const std::string& error) { + for (int i = 0; i < 3; ++i) EXPECT_EQ(a[i], b[i]) << error; +} + /** * @brief Check if two vectors are the same * @param list1 first list From c6c296889fd59d1361ba0fd81637eefae98431e1 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Wed, 22 Jan 2025 14:49:44 +0100 Subject: [PATCH 027/136] remove prints, check velocity in test --- src/io/CLArgumentParser.cpp | 12 +++++------- src/io/file/in/xml/XmlReader.cpp | 2 -- tests/CheckpointTest.cpp | 3 +++ 3 files changed, 8 insertions(+), 9 deletions(-) diff --git a/src/io/CLArgumentParser.cpp b/src/io/CLArgumentParser.cpp index 66d27c37..19fd3e2e 100644 --- a/src/io/CLArgumentParser.cpp +++ b/src/io/CLArgumentParser.cpp @@ -26,10 +26,6 @@ std::tuple CLArgumentParser::parse( int opt; int option_index = 0; - for (int i = 0; i < argc; i++) { - std::cout << argv[i] << " " << std::endl; - } - std::filesystem::path input_file{}; double step_size = 0.5; bool write_checkpoint = false; @@ -48,7 +44,6 @@ std::tuple CLArgumentParser::parse( printUsage("Display Help page, no execution", argv[0]); exit(EXIT_FAILURE); case 'f': - std::cout << "file: " << optarg << std::endl; input_file = optarg; break; case 's': @@ -79,10 +74,13 @@ std::tuple CLArgumentParser::parse( printUsage(e.what(), argv[0]); exit(EXIT_FAILURE); } + SpdWrapper::get()->info("Resetting getopt vars ... "); - optind = 0; // Reset position for GNU + + optind = + 0; // Reset position for GNU - so techically this should work everywhere optarg = nullptr; // Reset argument pointer - optopt = 0; // Reset last option character + optopt = 0; // Reset last option character return {input_file, step_size, write_checkpoint}; } diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 1ec7bc91..60bd2aba 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -172,7 +172,6 @@ void XmlReader::loadCheckpoint(const std::string& _filepath, const std::unique_ptr<::CheckpointType> checkpoint = Checkpoint(filepath); SpdWrapper::get()->info("Reading checkpoint particles"); std::vector temp_particles; - int i = 0; for (const auto& p : checkpoint->Particles().Particle()) { auto position = unwrapVec(p.Position(), "position"); @@ -187,7 +186,6 @@ void XmlReader::loadCheckpoint(const std::string& _filepath, int type = p.type(); temp_particles.emplace_back(position, velocity, force, old_force, mass, type, epsilon, sigma); - std::cout << "Particle " << i++ << std::endl; } SpdWrapper::get()->info("Read {} particles from checkpoint", temp_particles.size()); diff --git a/tests/CheckpointTest.cpp b/tests/CheckpointTest.cpp index bd2c68ea..99de2377 100644 --- a/tests/CheckpointTest.cpp +++ b/tests/CheckpointTest.cpp @@ -85,8 +85,11 @@ TEST(Checkpoint, cuboid) { return a.getX() < b.getX(); }); + // ASSERT vs NEAR is ok here since positions are evenly spaced but velocity may be random due to brownian motion init + // TODO: is this true? for (size_t i = 0; i < particles.size(); ++i) { ASSERT_EQ_VEC3(particles[i].getX(), particles1[i].getX(), "Vectors not equal at index " + std::to_string(i)); + DVEC3_NEAR(particles[i].getV(), particles1[i].getV(), "Vector velocity not near at index " + std::to_string(i)); } } From 4a03bc92d586de3ebcdc6769797a67cb1e481333 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Wed, 22 Jan 2025 14:50:41 +0100 Subject: [PATCH 028/136] fix docs --- tests/CheckpointTest.cpp | 37 +++++++++++++++++++------------------ 1 file changed, 19 insertions(+), 18 deletions(-) diff --git a/tests/CheckpointTest.cpp b/tests/CheckpointTest.cpp index 99de2377..1d1a67f4 100644 --- a/tests/CheckpointTest.cpp +++ b/tests/CheckpointTest.cpp @@ -8,7 +8,7 @@ #include "calc/VerletIntegrator.h" #include "defs/Simulation.h" #include "defs/containers/DirectSumContainer.h" -//#include "defs/containers/LinkedCellsContainer.cpp" +// #include "defs/containers/LinkedCellsContainer.cpp" #include "defs/containers/LinkedCellsContainer.h" #include "defs/containers/ParticleContainer.h" #include "defs/types.h" @@ -19,15 +19,16 @@ #include "testUtil.h" /** - * @brief tests holding the temperature at 1.0 + * @brief tests whether the particles written from the checkpoint agree with + * the state of the simulation after 0 iterations */ TEST(Checkpoint, cuboid) { char arg0[] = "./MolSim"; char arg1[] = "-f"; char arg2[] = "../../../tests/checkpoint_input_test.xml"; char* argv[] = {arg0, arg1, arg2}; - auto [name, step, write_checkpoint] = CLArgumentParser::parse(3, argv); - //const char * name = arg2; + auto [name, step, write_checkpoint] = CLArgumentParser::parse(3, argv); + // const char * name = arg2; Arguments arguments; std::vector particles; @@ -54,11 +55,9 @@ TEST(Checkpoint, cuboid) { std::vector> interactive_forces; interactive_forces.push_back(std::make_unique()); - std::vector> singular_forces; - VerletIntegrator verlet_integrator(interactive_forces, singular_forces, - 0.1); + VerletIntegrator verlet_integrator(interactive_forces, singular_forces, 0.1); if constexpr (true) { XmlWriter::writeFile(*container, "../../../input/checkpoint_test.xml"); @@ -67,7 +66,7 @@ TEST(Checkpoint, cuboid) { char arg01[] = "MolSim"; char arg11[] = "-f"; char arg21[] = "../../../tests/checkpoint_output_test.xml"; - char arg31[] ="-c"; + char arg31[] = "-c"; char* argv1[] = {arg01, arg11, arg21, arg31}; auto [name1, step1, write_checkpoint1] = CLArgumentParser::parse(4, argv1); @@ -77,19 +76,21 @@ TEST(Checkpoint, cuboid) { ASSERT_EQ(particles.size(), particles1.size()); - std::sort(particles.begin(), particles.end(), [](const Particle& a, const Particle& b) { - return a.getX() < b.getX(); - }); + std::sort( + particles.begin(), particles.end(), + [](const Particle& a, const Particle& b) { return a.getX() < b.getX(); }); - std::sort(particles1.begin(), particles1.end(), [](const Particle& a, const Particle& b) { - return a.getX() < b.getX(); - }); + std::sort( + particles1.begin(), particles1.end(), + [](const Particle& a, const Particle& b) { return a.getX() < b.getX(); }); - // ASSERT vs NEAR is ok here since positions are evenly spaced but velocity may be random due to brownian motion init + // ASSERT vs NEAR is ok here since positions are evenly spaced but velocity + // may be random due to brownian motion init // TODO: is this true? for (size_t i = 0; i < particles.size(); ++i) { - ASSERT_EQ_VEC3(particles[i].getX(), particles1[i].getX(), "Vectors not equal at index " + std::to_string(i)); - DVEC3_NEAR(particles[i].getV(), particles1[i].getV(), "Vector velocity not near at index " + std::to_string(i)); + ASSERT_EQ_VEC3(particles[i].getX(), particles1[i].getX(), + "Vectors not equal at index " + std::to_string(i)); + DVEC3_NEAR(particles[i].getV(), particles1[i].getV(), + "Vector velocity not near at index " + std::to_string(i)); } - } From 618a5feec3797874cb04bfa33ec30b3506bcd827 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Wed, 22 Jan 2025 14:54:11 +0100 Subject: [PATCH 029/136] test for 3d x y !z periodic --- tests/PeriodicBoundary3DTest.cpp | 371 ++++++++++++++++++++++++++++++- 1 file changed, 368 insertions(+), 3 deletions(-) diff --git a/tests/PeriodicBoundary3DTest.cpp b/tests/PeriodicBoundary3DTest.cpp index 991c362e..8b6ef119 100644 --- a/tests/PeriodicBoundary3DTest.cpp +++ b/tests/PeriodicBoundary3DTest.cpp @@ -9,10 +9,9 @@ #include "testUtil.h" #include "utils/ArrayUtils.h" - /** - * note by the author: this does test ALL combinations for a 3x3 (and therefore 5x5) cube. - * I spent too much time doing this + * note by the author: this does test ALL combinations for a 3x3 (and therefore + * 5x5) cube. I spent too much time doing this */ /** side view @@ -31,6 +30,7 @@ */ //[[======================== warping tests ===================================]] +/// -------------------- [[ 1 boundary periodic ]] -------------------- /// /** * tests warping in 3D for only x periodic @@ -576,4 +576,369 @@ TEST(PeriodicBoundary3D, warpingZ) { std::tie(is_adjacent, new_coordinates, offset) = container.reflective_warp_around_testing({3, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ae"; +} + +/// -------------------- [[ 2 boundaries periodic ]] -------------------- /// +/** + * tests warping in 3D for only x and y periodic + * and only the most interesting cells, because else it would be too much + */ +TEST(PeriodicBoundary3D, warpingXY) { + const LinkedCellsContainer container( + {.domain = {3, 3, 3}, + .cutoff_radius = 1, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + }}); + bool is_adjacent; + ivec3 new_coordinates; + dvec3 offset; + + // on x + // row 3 + // ea + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, -1}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ea"; + + // eb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 0}, xhigh); + constexpr dvec3 expected_offset01 = {3, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "eb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset01, "Offset wrong", 1e-5); + + // ec + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 1}, xhigh); + constexpr dvec3 expected_offset02 = {3, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "ec"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); + DVEC3_NEAR(offset, expected_offset02, "Offset wrong", 1e-5); + + // ed + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 2}, xhigh); + constexpr dvec3 expected_offset03 = {3, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "ed"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); + DVEC3_NEAR(offset, expected_offset03, "Offset wrong", 1e-5); + + // ee + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 3}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ee"; + + //----------------------------------------// + // row2 + // da + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, -1}, xhigh); + EXPECT_EQ(is_adjacent, false) << "da"; + + // db + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 0}, xhigh); + constexpr dvec3 expected_offset11 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "db"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); + DVEC3_NEAR(offset, expected_offset11, "Offset wrong", 1e-5); + + // dc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 1}, xhigh); + constexpr dvec3 expected_offset12 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "dc"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 1}); + DVEC3_NEAR(offset, expected_offset12, "Offset wrong", 1e-5); + + // dd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 2}, xhigh); + constexpr dvec3 expected_offset13 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "dd"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 2}); + DVEC3_NEAR(offset, expected_offset13, "Offset wrong", 1e-5); + + // de + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 3}, xhigh); + EXPECT_EQ(is_adjacent, false) << "de"; + + //----------------------------------------// + // row1 + // ca + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, -1}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ca"; + + // cb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 0}, xhigh); + constexpr dvec3 expected_offset21 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "cb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); + DVEC3_NEAR(offset, expected_offset21, "Offset wrong", 1e-5); + + // cc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 1}, xhigh); + constexpr dvec3 expected_offset22 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "cc"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 1}); + DVEC3_NEAR(offset, expected_offset22, "Offset wrong", 1e-5); + + // cd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 2}, xhigh); + constexpr dvec3 expected_offset23 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "cd"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 2}); + DVEC3_NEAR(offset, expected_offset23, "Offset wrong", 1e-5); + + // ce + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 3}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ce"; + + //----------------------------------------// + // row0 + // ba + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, -1}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ba"; + + // bb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 0}, xhigh); + constexpr dvec3 expected_offset31 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "bb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset31, "Offset wrong", 1e-5); + + // bc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 1}, xhigh); + constexpr dvec3 expected_offset32 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "bc"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); + DVEC3_NEAR(offset, expected_offset32, "Offset wrong", 1e-5); + + // bd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 2}, xhigh); + constexpr dvec3 expected_offset33 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "bd"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); + DVEC3_NEAR(offset, expected_offset33, "Offset wrong", 1e-5); + + // be + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 3}, xhigh); + EXPECT_EQ(is_adjacent, false) << "be"; + + //----------------------------------------// + // row-1 + // aa + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, -1}, xhigh); + EXPECT_EQ(is_adjacent, false) << "aa"; + + // ab + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 0}, xhigh); + constexpr dvec3 expected_offset41 = {3, -3, 0}; + EXPECT_EQ(is_adjacent, true) << "ab"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); + DVEC3_NEAR(offset, expected_offset41, "Offset wrong", 1e-5); + + // ac + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 1}, xhigh); + constexpr dvec3 expected_offset42 = {3, -3, 0}; + EXPECT_EQ(is_adjacent, true) << "ac"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 1}); + DVEC3_NEAR(offset, expected_offset42, "Offset wrong", 1e-5); + + // ad + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 2}, xhigh); + constexpr dvec3 expected_offset43 = {3, -3, 0}; + EXPECT_EQ(is_adjacent, true) << "ad"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 2}); + DVEC3_NEAR(offset, expected_offset43, "Offset wrong", 1e-5); + + // ae + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 3}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ae"; + + // --------------------------------------------------------------------------- + // on y + // row 3 + // ea + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, 3}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ea"; + + // eb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 3}, yhigh); + EXPECT_EQ(is_adjacent, false) << "eb"; + + // ec + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 3}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ec"; + + // ed + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 3}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ed"; + + // ee + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 3}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ee"; + + //----------------------------------------// + // row2 + // da + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, 2}, yhigh); + EXPECT_EQ(is_adjacent, false) << "da"; + + // db + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 2}, yhigh); + constexpr dvec3 expected_offset111 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "db"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); + DVEC3_NEAR(offset, expected_offset111, "Offset wrong", 1e-5); + + // dc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 2}, yhigh); + constexpr dvec3 expected_offset112 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "dc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 2}); + DVEC3_NEAR(offset, expected_offset112, "Offset wrong", 1e-5); + + // dd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 2}, yhigh); + constexpr dvec3 expected_offset113 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "dd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 2}); + DVEC3_NEAR(offset, expected_offset113, "Offset wrong", 1e-5); + + // de + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 2}, yhigh); + EXPECT_EQ(is_adjacent, false) << "de"; + + //----------------------------------------// + // row1 + // ca + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, 1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ca"; + + // cb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 1}, yhigh); + constexpr dvec3 expected_offset121 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "cb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); + DVEC3_NEAR(offset, expected_offset121, "Offset wrong", 1e-5); + + // cc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 1}, yhigh); + constexpr dvec3 expected_offset122 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "cc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 1}); + DVEC3_NEAR(offset, expected_offset122, "Offset wrong", 1e-5); + + // cd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 1}, yhigh); + constexpr dvec3 expected_offset123 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "cd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 1}); + DVEC3_NEAR(offset, expected_offset123, "Offset wrong", 1e-5); + + // ce + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ce"; + + //----------------------------------------// + // row0 + // ba + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, 0}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ba"; + + // bb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 0}, yhigh); + constexpr dvec3 expected_offset131 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "bb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset131, "Offset wrong", 1e-5); + + // bc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 0}, yhigh); + constexpr dvec3 expected_offset132 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "bc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); + DVEC3_NEAR(offset, expected_offset132, "Offset wrong", 1e-5); + + // bd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 0}, yhigh); + constexpr dvec3 expected_offset133 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "bd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); + DVEC3_NEAR(offset, expected_offset133, "Offset wrong", 1e-5); + + // be + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 0}, yhigh); + EXPECT_EQ(is_adjacent, false) << "be"; + + //----------------------------------------// + // row-1 + // aa + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, -1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "aa"; + + // ab + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, -1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ab"; + + // ac + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, -1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ac"; + + // ad + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, -1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ad"; + + // ae + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, -1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ae"; } \ No newline at end of file From f76e8cea2214b161b5a18a56ebbed78b59bd597a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Wed, 22 Jan 2025 15:04:03 +0100 Subject: [PATCH 030/136] test for 3d x !y z periodic --- tests/PeriodicBoundary3DTest.cpp | 363 +++++++++++++++++++++++++++++++ 1 file changed, 363 insertions(+) diff --git a/tests/PeriodicBoundary3DTest.cpp b/tests/PeriodicBoundary3DTest.cpp index 8b6ef119..fa749bdf 100644 --- a/tests/PeriodicBoundary3DTest.cpp +++ b/tests/PeriodicBoundary3DTest.cpp @@ -941,4 +941,367 @@ TEST(PeriodicBoundary3D, warpingXY) { std::tie(is_adjacent, new_coordinates, offset) = container.reflective_warp_around_testing({3, 3, -1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ae"; +} + +/** + * tests warping in 3D for only x and z periodic + * and only the most interesting cells, because else it would be too much + */ +TEST(PeriodicBoundary3D, warpingXZ) { + const LinkedCellsContainer container( + {.domain = {3, 3, 3}, + .cutoff_radius = 1, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + }}); + bool is_adjacent; + ivec3 new_coordinates; + dvec3 offset; + + // on x + // row 3 + // ea + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, -1}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ea"; + + // eb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 0}, xhigh); + EXPECT_EQ(is_adjacent, false) << "eb"; + + // ec + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 1}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ec"; + + // ed + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 2}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ed"; + + // ee + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 3}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ee"; + + //----------------------------------------// + // row2 + // da + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, -1}, xhigh); + constexpr dvec3 expected_offset10 = {3, 0, -3}; + EXPECT_EQ(is_adjacent, true) << "da"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 2}); + DVEC3_NEAR(offset, expected_offset10, "Offset wrong", 1e-5); + + // db + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 0}, xhigh); + constexpr dvec3 expected_offset11 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "db"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); + DVEC3_NEAR(offset, expected_offset11, "Offset wrong", 1e-5); + + // dc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 1}, xhigh); + constexpr dvec3 expected_offset12 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "dc"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 1}); + DVEC3_NEAR(offset, expected_offset12, "Offset wrong", 1e-5); + + // dd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 2}, xhigh); + constexpr dvec3 expected_offset13 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "dd"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 2}); + DVEC3_NEAR(offset, expected_offset13, "Offset wrong", 1e-5); + + // de + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 3}, xhigh); + constexpr dvec3 expected_offset14 = {3, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "de"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); + DVEC3_NEAR(offset, expected_offset14, "Offset wrong", 1e-5); + + //----------------------------------------// + // row1 + // ca + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, -1}, xhigh); + constexpr dvec3 expected_offset20 = {3, 0, -3}; + EXPECT_EQ(is_adjacent, true) << "ca"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 2}); + DVEC3_NEAR(offset, expected_offset20, "Offset wrong", 1e-5); + + // cb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 0}, xhigh); + constexpr dvec3 expected_offset21 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "cb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); + DVEC3_NEAR(offset, expected_offset21, "Offset wrong", 1e-5); + + // cc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 1}, xhigh); + constexpr dvec3 expected_offset22 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "cc"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 1}); + DVEC3_NEAR(offset, expected_offset22, "Offset wrong", 1e-5); + + // cd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 2}, xhigh); + constexpr dvec3 expected_offset23 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "cd"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 2}); + DVEC3_NEAR(offset, expected_offset23, "Offset wrong", 1e-5); + + // ce + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 3}, xhigh); + constexpr dvec3 expected_offset24 = {3, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "ce"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); + DVEC3_NEAR(offset, expected_offset24, "Offset wrong", 1e-5); + + //----------------------------------------// + // row0 + // ba + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, -1}, xhigh); + constexpr dvec3 expected_offset30 = {3, 0, -3}; + EXPECT_EQ(is_adjacent, true) << "ba"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); + DVEC3_NEAR(offset, expected_offset30, "Offset wrong", 1e-5); + // bb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 0}, xhigh); + constexpr dvec3 expected_offset31 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "bb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset31, "Offset wrong", 1e-5); + + // bc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 1}, xhigh); + constexpr dvec3 expected_offset32 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "bc"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); + DVEC3_NEAR(offset, expected_offset32, "Offset wrong", 1e-5); + + // bd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 2}, xhigh); + constexpr dvec3 expected_offset33 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "bd"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); + DVEC3_NEAR(offset, expected_offset33, "Offset wrong", 1e-5); + + // be + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 3}, xhigh); + constexpr dvec3 expected_offset34 = {3, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "be"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset34, "Offset wrong", 1e-5); + + //----------------------------------------// + // row-1 + // aa + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, -1}, xhigh); + EXPECT_EQ(is_adjacent, false) << "aa"; + + // ab + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 0}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ab"; + + // ac + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 1}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ac"; + + // ad + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 2}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ad"; + + // ae + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 3}, xhigh); + EXPECT_EQ(is_adjacent, false) << "ae"; + + // --------------------------------------------------------------------------- + // on z + // row 3 + // ea + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 2, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ea"; + + // eb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "eb"; + + // ec + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ec"; + + // ed + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ed"; + + // ee + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ee"; + + //----------------------------------------// + // row2 + // da + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 2, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "da"; + + // db + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 2, 3}, zhigh); + constexpr dvec3 expected_offset111 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "db"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); + DVEC3_NEAR(offset, expected_offset111, "Offset wrong", 1e-5); + + // dc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 2, 3}, zhigh); + constexpr dvec3 expected_offset112 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "dc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 2, 0}); + DVEC3_NEAR(offset, expected_offset112, "Offset wrong", 1e-5); + + // dd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 2, 3}, zhigh); + constexpr dvec3 expected_offset113 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "dd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 2, 0}); + DVEC3_NEAR(offset, expected_offset113, "Offset wrong", 1e-5); + + // de + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "de"; + + //----------------------------------------// + // row1 + // ca + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ca"; + + // cb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 1, 3}, zhigh); + constexpr dvec3 expected_offset121 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "cb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); + DVEC3_NEAR(offset, expected_offset121, "Offset wrong", 1e-5); + + // cc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 1, 3}, zhigh); + constexpr dvec3 expected_offset122 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "cc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 1, 0}); + DVEC3_NEAR(offset, expected_offset122, "Offset wrong", 1e-5); + + // cd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 1, 3}, zhigh); + constexpr dvec3 expected_offset123 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "cd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 1, 0}); + DVEC3_NEAR(offset, expected_offset123, "Offset wrong", 1e-5); + + // ce + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ce"; + + //----------------------------------------// + // row0 + // ba + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 0, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ba"; + + // bb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 0, 3}, zhigh); + constexpr dvec3 expected_offset131 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "bb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset131, "Offset wrong", 1e-5); + + // bc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 0, 3}, zhigh); + constexpr dvec3 expected_offset132 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "bc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); + DVEC3_NEAR(offset, expected_offset132, "Offset wrong", 1e-5); + + // bd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 0, 3}, zhigh); + constexpr dvec3 expected_offset133 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "bd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); + DVEC3_NEAR(offset, expected_offset133, "Offset wrong", 1e-5); + + // be + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "be"; + + //----------------------------------------// + // row-1 + // aa + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "aa"; + + // ab + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ab"; + + // ac + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ac"; + + // ad + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ad"; + + // ae + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ae"; } \ No newline at end of file From 1749e82ff735c6b7c64f9396c80abc66de199c3a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Wed, 22 Jan 2025 15:15:25 +0100 Subject: [PATCH 031/136] test for 3d !x y z periodic --- tests/PeriodicBoundary3DTest.cpp | 368 ++++++++++++++++++++++++++++++- 1 file changed, 363 insertions(+), 5 deletions(-) diff --git a/tests/PeriodicBoundary3DTest.cpp b/tests/PeriodicBoundary3DTest.cpp index fa749bdf..9c8060ec 100644 --- a/tests/PeriodicBoundary3DTest.cpp +++ b/tests/PeriodicBoundary3DTest.cpp @@ -34,7 +34,6 @@ /** * tests warping in 3D for only x periodic - * and only the most interesting cells, because else it would be too much */ TEST(PeriodicBoundary3D, warpingX) { const LinkedCellsContainer container( @@ -216,7 +215,6 @@ TEST(PeriodicBoundary3D, warpingX) { /** * tests warping in 3D for only y periodic - * and only the most interesting cells, because else it would be too much */ TEST(PeriodicBoundary3D, warpingY) { const LinkedCellsContainer container( @@ -398,7 +396,6 @@ TEST(PeriodicBoundary3D, warpingY) { /** * tests warping in 3D for only z periodic - * and only the most interesting cells, because else it would be too much */ TEST(PeriodicBoundary3D, warpingZ) { const LinkedCellsContainer container( @@ -581,7 +578,6 @@ TEST(PeriodicBoundary3D, warpingZ) { /// -------------------- [[ 2 boundaries periodic ]] -------------------- /// /** * tests warping in 3D for only x and y periodic - * and only the most interesting cells, because else it would be too much */ TEST(PeriodicBoundary3D, warpingXY) { const LinkedCellsContainer container( @@ -945,7 +941,6 @@ TEST(PeriodicBoundary3D, warpingXY) { /** * tests warping in 3D for only x and z periodic - * and only the most interesting cells, because else it would be too much */ TEST(PeriodicBoundary3D, warpingXZ) { const LinkedCellsContainer container( @@ -1300,6 +1295,369 @@ TEST(PeriodicBoundary3D, warpingXZ) { container.reflective_warp_around_testing({2, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ad"; + // ae + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ae"; +} + +/** + * tests warping in 3D for only y and z periodic + */ +TEST(PeriodicBoundary3D, warpingYZ) { + const LinkedCellsContainer container( + {.domain = {3, 3, 3}, + .cutoff_radius = 1, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + }}); + bool is_adjacent; + ivec3 new_coordinates; + dvec3 offset; + + // on y + // row 3 + // ea + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, 3}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ea"; + + // eb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 3}, yhigh); + constexpr dvec3 expected_offset00011 = {0, 3, 3}; + EXPECT_EQ(is_adjacent, true) << "eb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset00011, "Offset wrong", 1e-5); + + // ec + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 3}, yhigh); + constexpr dvec3 expected_offset011 = {0, 3, 3}; + EXPECT_EQ(is_adjacent, true) << "ec"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); + DVEC3_NEAR(offset, expected_offset011, "Offset wrong", 1e-5); + + // ed + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 3}, yhigh); + constexpr dvec3 expected_offset0011 = {0, 3, 3}; + EXPECT_EQ(is_adjacent, true) << "ed"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); + DVEC3_NEAR(offset, expected_offset0011, "Offset wrong", 1e-5); + + // ee + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 3}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ee"; + + //----------------------------------------// + // row2 + // da + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, 2}, yhigh); + EXPECT_EQ(is_adjacent, false) << "da"; + + // db + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 2}, yhigh); + constexpr dvec3 expected_offset11 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "db"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); + DVEC3_NEAR(offset, expected_offset11, "Offset wrong", 1e-5); + + // dc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 2}, yhigh); + constexpr dvec3 expected_offset12 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "dc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 2}); + DVEC3_NEAR(offset, expected_offset12, "Offset wrong", 1e-5); + + // dd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 2}, yhigh); + constexpr dvec3 expected_offset13 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "dd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 2}); + DVEC3_NEAR(offset, expected_offset13, "Offset wrong", 1e-5); + + // de + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 2}, yhigh); + EXPECT_EQ(is_adjacent, false) << "de"; + + //----------------------------------------// + // row1 + // ca + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, 1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ca"; + + // cb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 1}, yhigh); + constexpr dvec3 expected_offset21 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "cb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); + DVEC3_NEAR(offset, expected_offset21, "Offset wrong", 1e-5); + + // cc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 1}, yhigh); + constexpr dvec3 expected_offset22 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "cc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 1}); + DVEC3_NEAR(offset, expected_offset22, "Offset wrong", 1e-5); + + // cd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 1}, yhigh); + constexpr dvec3 expected_offset23 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "cd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 1}); + DVEC3_NEAR(offset, expected_offset23, "Offset wrong", 1e-5); + + // ce + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ce"; + + //----------------------------------------// + // row0 + // ba + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, 0}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ba"; + + // bb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 0}, yhigh); + constexpr dvec3 expected_offset31 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "bb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset31, "Offset wrong", 1e-5); + + // bc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 0}, yhigh); + constexpr dvec3 expected_offset32 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "bc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); + DVEC3_NEAR(offset, expected_offset32, "Offset wrong", 1e-5); + + // bd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 0}, yhigh); + constexpr dvec3 expected_offset33 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "bd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); + DVEC3_NEAR(offset, expected_offset33, "Offset wrong", 1e-5); + + // be + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 0}, yhigh); + EXPECT_EQ(is_adjacent, false) << "be"; + + //----------------------------------------// + // row-1 + // aa + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, -1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "aa"; + + // ab + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, -1}, yhigh); + constexpr dvec3 expected_offset110000 = {0, 3, -3}; + EXPECT_EQ(is_adjacent, true) << "ab"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); + DVEC3_NEAR(offset, expected_offset110000, "Offset wrong", 1e-5); + + // ac + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, -1}, yhigh); + constexpr dvec3 expected_offset11200 = {0, 3, -3}; + EXPECT_EQ(is_adjacent, true) << "ac"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 2}); + DVEC3_NEAR(offset, expected_offset11200, "Offset wrong", 1e-5); + + // ad + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, -1}, yhigh); + constexpr dvec3 expected_offset111000 = {0, 3, -3}; + EXPECT_EQ(is_adjacent, true) << "ad"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 2}); + DVEC3_NEAR(offset, expected_offset111000, "Offset wrong", 1e-5); + + // ae + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, -1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ae"; + + // --------------------------------------------------------------------------- + // on z + // row 3 + // ea + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 2, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ea"; + + // eb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "eb"; + + // ec + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ec"; + + // ed + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ed"; + + // ee + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ee"; + + //----------------------------------------// + // row2 + // da + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 2, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "da"; + + // db + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 2, 3}, zhigh); + constexpr dvec3 expected_offset111 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "db"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); + DVEC3_NEAR(offset, expected_offset111, "Offset wrong", 1e-5); + + // dc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 2, 3}, zhigh); + constexpr dvec3 expected_offset112 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "dc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 2, 0}); + DVEC3_NEAR(offset, expected_offset112, "Offset wrong", 1e-5); + + // dd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 2, 3}, zhigh); + constexpr dvec3 expected_offset113 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "dd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 2, 0}); + DVEC3_NEAR(offset, expected_offset113, "Offset wrong", 1e-5); + + // de + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "de"; + + //----------------------------------------// + // row1 + // ca + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ca"; + + // cb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 1, 3}, zhigh); + constexpr dvec3 expected_offset121 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "cb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); + DVEC3_NEAR(offset, expected_offset121, "Offset wrong", 1e-5); + + // cc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 1, 3}, zhigh); + constexpr dvec3 expected_offset122 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "cc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 1, 0}); + DVEC3_NEAR(offset, expected_offset122, "Offset wrong", 1e-5); + + // cd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 1, 3}, zhigh); + constexpr dvec3 expected_offset123 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "cd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 1, 0}); + DVEC3_NEAR(offset, expected_offset123, "Offset wrong", 1e-5); + + // ce + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ce"; + + //----------------------------------------// + // row0 + // ba + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 0, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ba"; + + // bb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 0, 3}, zhigh); + constexpr dvec3 expected_offset131 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "bb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset131, "Offset wrong", 1e-5); + + // bc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 0, 3}, zhigh); + constexpr dvec3 expected_offset132 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "bc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); + DVEC3_NEAR(offset, expected_offset132, "Offset wrong", 1e-5); + + // bd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 0, 3}, zhigh); + constexpr dvec3 expected_offset133 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "bd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); + DVEC3_NEAR(offset, expected_offset133, "Offset wrong", 1e-5); + + // be + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "be"; + + //----------------------------------------// + // row-1 + // aa + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "aa"; + + // ab + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ab"; + + // ac + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ac"; + + // ad + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ad"; + // ae std::tie(is_adjacent, new_coordinates, offset) = container.reflective_warp_around_testing({3, -1, 3}, zhigh); From e7b67f8e13063f48346138231e15ad68cf5202a0 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Wed, 22 Jan 2025 15:35:28 +0100 Subject: [PATCH 032/136] i hate tests, but now there are an additional 2238 lines of them --- src/defs/containers/LinkedCellsContainer.cpp | 2 +- tests/PeriodicBoundary3DTest.cpp | 573 +++++++++++++++++++ 2 files changed, 574 insertions(+), 1 deletion(-) diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index cd082f0e..5993c920 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -633,7 +633,7 @@ bool LinkedCellsContainer::isDoubleCorner( } } - if (edge_of_x_dimensions_counter != 2) { + if (edge_of_x_dimensions_counter < 2) { SpdWrapper::get()->info("[{}, {}, {}] is not a corner!", cell_coordinate[0], cell_coordinate[1], cell_coordinate[2]); return false; diff --git a/tests/PeriodicBoundary3DTest.cpp b/tests/PeriodicBoundary3DTest.cpp index 9c8060ec..deb9d92b 100644 --- a/tests/PeriodicBoundary3DTest.cpp +++ b/tests/PeriodicBoundary3DTest.cpp @@ -1658,6 +1658,579 @@ TEST(PeriodicBoundary3D, warpingYZ) { container.reflective_warp_around_testing({2, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ad"; + // ae + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ae"; +} + +/** + * tests warping in 3D for x, y and z periodic + */ +TEST(PeriodicBoundary3D, warpingXYZ) { + const LinkedCellsContainer container( + {.domain = {3, 3, 3}, + .cutoff_radius = 1, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + }}); + bool is_adjacent; + ivec3 new_coordinates; + dvec3 offset; + + // on x + // row 3 + // ea + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, -1}, xhigh); + constexpr dvec3 expected_offset801 = {3, 3, -3}; + EXPECT_EQ(is_adjacent, true) << "ea"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); + DVEC3_NEAR(offset, expected_offset801, "Offset wrong", 1e-5); + + // eb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 0}, xhigh); + constexpr dvec3 expected_offset01 = {3, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "eb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset01, "Offset wrong", 1e-5); + + // ec + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 1}, xhigh); + constexpr dvec3 expected_offset02 = {3, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "ec"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); + DVEC3_NEAR(offset, expected_offset02, "Offset wrong", 1e-5); + + // ed + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 2}, xhigh); + constexpr dvec3 expected_offset03 = {3, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "ed"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); + DVEC3_NEAR(offset, expected_offset03, "Offset wrong", 1e-5); + + // ee + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 3}, xhigh); + constexpr dvec3 expected_offset803 = {3, 3, 3}; + EXPECT_EQ(is_adjacent, true) << "ee"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset803, "Offset wrong", 1e-5); + + //----------------------------------------// + // row2 + // da + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, -1}, xhigh); + constexpr dvec3 expected_offset811 = {3, 0, -3}; + EXPECT_EQ(is_adjacent, true) << "da"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 2}); + DVEC3_NEAR(offset, expected_offset811, "Offset wrong", 1e-5); + + // db + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 0}, xhigh); + constexpr dvec3 expected_offset11 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "db"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); + DVEC3_NEAR(offset, expected_offset11, "Offset wrong", 1e-5); + + // dc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 1}, xhigh); + constexpr dvec3 expected_offset12 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "dc"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 1}); + DVEC3_NEAR(offset, expected_offset12, "Offset wrong", 1e-5); + + // dd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 2}, xhigh); + constexpr dvec3 expected_offset13 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "dd"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 2}); + DVEC3_NEAR(offset, expected_offset13, "Offset wrong", 1e-5); + + // de + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 3}, xhigh); + constexpr dvec3 expected_offset813 = {3, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "de"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); + DVEC3_NEAR(offset, expected_offset813, "Offset wrong", 1e-5); + + //----------------------------------------// + // row1 + // ca + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, -1}, xhigh); + constexpr dvec3 expected_offset821 = {3, 0, -3}; + EXPECT_EQ(is_adjacent, true) << "ca"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 2}); + DVEC3_NEAR(offset, expected_offset821, "Offset wrong", 1e-5); + + // cb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 0}, xhigh); + constexpr dvec3 expected_offset21 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "cb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); + DVEC3_NEAR(offset, expected_offset21, "Offset wrong", 1e-5); + + // cc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 1}, xhigh); + constexpr dvec3 expected_offset22 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "cc"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 1}); + DVEC3_NEAR(offset, expected_offset22, "Offset wrong", 1e-5); + + // cd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 2}, xhigh); + constexpr dvec3 expected_offset23 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "cd"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 2}); + DVEC3_NEAR(offset, expected_offset23, "Offset wrong", 1e-5); + + // ce + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 3}, xhigh); + constexpr dvec3 expected_offset823 = {3, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "ce"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); + DVEC3_NEAR(offset, expected_offset823, "Offset wrong", 1e-5); + + //----------------------------------------// + // row0 + // ba + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, -1}, xhigh); + constexpr dvec3 expected_offset831 = {3, 0, -3}; + EXPECT_EQ(is_adjacent, true) << "bb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); + DVEC3_NEAR(offset, expected_offset831, "Offset wrong", 1e-5); + + // bb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 0}, xhigh); + constexpr dvec3 expected_offset31 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "bb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset31, "Offset wrong", 1e-5); + + // bc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 1}, xhigh); + constexpr dvec3 expected_offset32 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "bc"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); + DVEC3_NEAR(offset, expected_offset32, "Offset wrong", 1e-5); + + // bd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 2}, xhigh); + constexpr dvec3 expected_offset33 = {3, 0, 0}; + EXPECT_EQ(is_adjacent, true) << "bd"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); + DVEC3_NEAR(offset, expected_offset33, "Offset wrong", 1e-5); + + // be + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 3}, xhigh); + constexpr dvec3 expected_offset833 = {3, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "be"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset833, "Offset wrong", 1e-5); + + //----------------------------------------// + // row-1 + // aa + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, -1}, xhigh); + constexpr dvec3 expected_offset841 = {3, -3, -3}; + EXPECT_EQ(is_adjacent, true) << "aa"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 2}); + DVEC3_NEAR(offset, expected_offset841, "Offset wrong", 1e-5); + + // ab + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 0}, xhigh); + constexpr dvec3 expected_offset41 = {3, -3, 0}; + EXPECT_EQ(is_adjacent, true) << "ab"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); + DVEC3_NEAR(offset, expected_offset41, "Offset wrong", 1e-5); + + // ac + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 1}, xhigh); + constexpr dvec3 expected_offset42 = {3, -3, 0}; + EXPECT_EQ(is_adjacent, true) << "ac"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 1}); + DVEC3_NEAR(offset, expected_offset42, "Offset wrong", 1e-5); + + // ad + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 2}, xhigh); + constexpr dvec3 expected_offset43 = {3, -3, 0}; + EXPECT_EQ(is_adjacent, true) << "ad"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 2}); + DVEC3_NEAR(offset, expected_offset43, "Offset wrong", 1e-5); + + // ae + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, -1, 3}, xhigh); + constexpr dvec3 expected_offset843 = {3, -3, 3}; + EXPECT_EQ(is_adjacent, true) << "ae"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); + DVEC3_NEAR(offset, expected_offset843, "Offset wrong", 1e-5); + + // on y + // row 3 + // ea + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, 3}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ea"; + + // eb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 3}, yhigh); + constexpr dvec3 expected_offset00011 = {0, 3, 3}; + EXPECT_EQ(is_adjacent, true) << "eb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset00011, "Offset wrong", 1e-5); + + // ec + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 3}, yhigh); + constexpr dvec3 expected_offset011 = {0, 3, 3}; + EXPECT_EQ(is_adjacent, true) << "ec"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); + DVEC3_NEAR(offset, expected_offset011, "Offset wrong", 1e-5); + + // ed + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 3}, yhigh); + constexpr dvec3 expected_offset0011 = {0, 3, 3}; + EXPECT_EQ(is_adjacent, true) << "ed"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); + DVEC3_NEAR(offset, expected_offset0011, "Offset wrong", 1e-5); + + // ee + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 3}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ee"; + + //----------------------------------------// + // row2 + // da + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, 2}, yhigh); + EXPECT_EQ(is_adjacent, false) << "da"; + + // db + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 2}, yhigh); + constexpr dvec3 expected_offset911 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "db"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); + DVEC3_NEAR(offset, expected_offset911, "Offset wrong", 1e-5); + + // dc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 2}, yhigh); + constexpr dvec3 expected_offset912 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "dc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 2}); + DVEC3_NEAR(offset, expected_offset912, "Offset wrong", 1e-5); + + // dd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 2}, yhigh); + constexpr dvec3 expected_offset913 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "dd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 2}); + DVEC3_NEAR(offset, expected_offset913, "Offset wrong", 1e-5); + + // de + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 2}, yhigh); + EXPECT_EQ(is_adjacent, false) << "de"; + + //----------------------------------------// + // row1 + // ca + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, 1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ca"; + + // cb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 1}, yhigh); + constexpr dvec3 expected_offset921 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "cb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); + DVEC3_NEAR(offset, expected_offset921, "Offset wrong", 1e-5); + + // cc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 1}, yhigh); + constexpr dvec3 expected_offset922 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "cc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 1}); + DVEC3_NEAR(offset, expected_offset922, "Offset wrong", 1e-5); + + // cd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 1}, yhigh); + constexpr dvec3 expected_offset923 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "cd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 1}); + DVEC3_NEAR(offset, expected_offset923, "Offset wrong", 1e-5); + + // ce + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ce"; + + //----------------------------------------// + // row0 + // ba + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, 0}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ba"; + + // bb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 0}, yhigh); + constexpr dvec3 expected_offset931 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "bb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset931, "Offset wrong", 1e-5); + + // bc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 0}, yhigh); + constexpr dvec3 expected_offset932 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "bc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); + DVEC3_NEAR(offset, expected_offset932, "Offset wrong", 1e-5); + + // bd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 0}, yhigh); + constexpr dvec3 expected_offset933 = {0, 3, 0}; + EXPECT_EQ(is_adjacent, true) << "bd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); + DVEC3_NEAR(offset, expected_offset933, "Offset wrong", 1e-5); + + // be + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 0}, yhigh); + EXPECT_EQ(is_adjacent, false) << "be"; + + //----------------------------------------// + // row-1 + // aa + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 3, -1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "aa"; + + // ab + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, -1}, yhigh); + constexpr dvec3 expected_offset110000 = {0, 3, -3}; + EXPECT_EQ(is_adjacent, true) << "ab"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); + DVEC3_NEAR(offset, expected_offset110000, "Offset wrong", 1e-5); + + // ac + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, -1}, yhigh); + constexpr dvec3 expected_offset11200 = {0, 3, -3}; + EXPECT_EQ(is_adjacent, true) << "ac"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 2}); + DVEC3_NEAR(offset, expected_offset11200, "Offset wrong", 1e-5); + + // ad + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, -1}, yhigh); + constexpr dvec3 expected_offset111000 = {0, 3, -3}; + EXPECT_EQ(is_adjacent, true) << "ad"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 2}); + DVEC3_NEAR(offset, expected_offset111000, "Offset wrong", 1e-5); + + // ae + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, -1}, yhigh); + EXPECT_EQ(is_adjacent, false) << "ae"; + + // --------------------------------------------------------------------------- + // on z + // row 3 + // ea + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 2, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ea"; + + // eb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 3, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "eb"; + + // ec + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 3, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ec"; + + // ed + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 3, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ed"; + + // ee + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 3, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ee"; + + //----------------------------------------// + // row2 + // da + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 2, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "da"; + + // db + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 2, 3}, zhigh); + constexpr dvec3 expected_offset111 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "db"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); + DVEC3_NEAR(offset, expected_offset111, "Offset wrong", 1e-5); + + // dc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 2, 3}, zhigh); + constexpr dvec3 expected_offset112 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "dc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 2, 0}); + DVEC3_NEAR(offset, expected_offset112, "Offset wrong", 1e-5); + + // dd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 2, 3}, zhigh); + constexpr dvec3 expected_offset113 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "dd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 2, 0}); + DVEC3_NEAR(offset, expected_offset113, "Offset wrong", 1e-5); + + // de + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 2, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "de"; + + //----------------------------------------// + // row1 + // ca + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ca"; + + // cb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 1, 3}, zhigh); + constexpr dvec3 expected_offset121 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "cb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); + DVEC3_NEAR(offset, expected_offset121, "Offset wrong", 1e-5); + + // cc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 1, 3}, zhigh); + constexpr dvec3 expected_offset122 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "cc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 1, 0}); + DVEC3_NEAR(offset, expected_offset122, "Offset wrong", 1e-5); + + // cd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 1, 3}, zhigh); + constexpr dvec3 expected_offset123 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "cd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 1, 0}); + DVEC3_NEAR(offset, expected_offset123, "Offset wrong", 1e-5); + + // ce + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ce"; + + //----------------------------------------// + // row0 + // ba + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, 0, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ba"; + + // bb + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, 0, 3}, zhigh); + constexpr dvec3 expected_offset131 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "bb"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(offset, expected_offset131, "Offset wrong", 1e-5); + + // bc + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, 0, 3}, zhigh); + constexpr dvec3 expected_offset132 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "bc"; + EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); + DVEC3_NEAR(offset, expected_offset132, "Offset wrong", 1e-5); + + // bd + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, 0, 3}, zhigh); + constexpr dvec3 expected_offset133 = {0, 0, 3}; + EXPECT_EQ(is_adjacent, true) << "bd"; + EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); + DVEC3_NEAR(offset, expected_offset133, "Offset wrong", 1e-5); + + // be + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({3, 0, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "be"; + + //----------------------------------------// + // row-1 + // aa + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({-1, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "aa"; + + // ab + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({0, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ab"; + + // ac + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({1, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ac"; + + // ad + std::tie(is_adjacent, new_coordinates, offset) = + container.reflective_warp_around_testing({2, -1, 3}, zhigh); + EXPECT_EQ(is_adjacent, false) << "ad"; + // ae std::tie(is_adjacent, new_coordinates, offset) = container.reflective_warp_around_testing({3, -1, 3}, zhigh); From d689dce3d9a91fcc8c4f237864458b3d2a0f61be Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Wed, 22 Jan 2025 16:28:29 +0100 Subject: [PATCH 033/136] added probably too few tests that were required by ws4 --- src/defs/containers/LinkedCellsContainer.cpp | 16 +- tests/CMakeLists.txt | 1 + tests/PeriodicAndReflectiveCornerTest.cpp | 72 +++++ tests/PeriodicBoundaryTest.cpp | 270 ++++++++++++++++++- 4 files changed, 347 insertions(+), 12 deletions(-) create mode 100644 tests/PeriodicAndReflectiveCornerTest.cpp diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 5993c920..d1de8bae 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -634,12 +634,12 @@ bool LinkedCellsContainer::isDoubleCorner( } if (edge_of_x_dimensions_counter < 2) { - SpdWrapper::get()->info("[{}, {}, {}] is not a corner!", cell_coordinate[0], - cell_coordinate[1], cell_coordinate[2]); + // SpdWrapper::get()->info("[{}, {}, {}] is not a corner!", cell_coordinate[0], + // cell_coordinate[1], cell_coordinate[2]); return false; } - SpdWrapper::get()->info("[{}, {}, {}] is a corner!", cell_coordinate[0], - cell_coordinate[1], cell_coordinate[2]); + // SpdWrapper::get()->info("[{}, {}, {}] is a corner!", cell_coordinate[0], + // cell_coordinate[1], cell_coordinate[2]); // TODO: make beautiful // lookup table via some if statements @@ -648,7 +648,7 @@ bool LinkedCellsContainer::isDoubleCorner( boundaries[ylow] == LinkedCellsConfig::Periodic && boundaries[zlow] != LinkedCellsConfig::Periodic) { // 110 - SpdWrapper::get()->info("isDoubleCorner - xlow ylow !zlow"); + // SpdWrapper::get()->info("isDoubleCorner - xlow ylow !zlow"); if (raw_dimension == yhigh && (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count[0] - 2)) { return true; @@ -659,7 +659,7 @@ bool LinkedCellsContainer::isDoubleCorner( boundaries[ylow] != LinkedCellsConfig::Periodic && boundaries[zlow] == LinkedCellsConfig::Periodic) { // 101 - SpdWrapper::get()->info("isDoubleCorner - xlow !ylow zlow"); + // SpdWrapper::get()->info("isDoubleCorner - xlow !ylow zlow"); if (raw_dimension == zhigh && (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count[0] - 2)) { return true; @@ -670,7 +670,7 @@ bool LinkedCellsContainer::isDoubleCorner( boundaries[ylow] == LinkedCellsConfig::Periodic && boundaries[zlow] == LinkedCellsConfig::Periodic) { // 011 - SpdWrapper::get()->info("isDoubleCorner - !xlow ylow zlow"); + // SpdWrapper::get()->info("isDoubleCorner - !xlow ylow zlow"); if (raw_dimension == zhigh && (cell_coordinate[1] == -1 || cell_coordinate[1] == cell_count[1] - 2)) { return true; @@ -681,7 +681,7 @@ bool LinkedCellsContainer::isDoubleCorner( boundaries[ylow] == LinkedCellsConfig::Periodic && boundaries[zlow] == LinkedCellsConfig::Periodic) { // 111 - SpdWrapper::get()->info("isDoubleCorner - xlow ylow zlow"); + // SpdWrapper::get()->info("isDoubleCorner - xlow ylow zlow"); if (raw_dimension == yhigh && (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count[0] - 2)) { return true; diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index ae926b65..b1521687 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -20,6 +20,7 @@ if (BUILD_TESTS) BoundaryConditionsTest.cpp PeriodicBoundaryTest.cpp PeriodicBoundary3DTest.cpp + PeriodicAndReflectiveCornerTest.cpp testUtil.h XmlReaderTest.cpp ThermostatTest.cpp) diff --git a/tests/PeriodicAndReflectiveCornerTest.cpp b/tests/PeriodicAndReflectiveCornerTest.cpp new file mode 100644 index 00000000..59ba40d7 --- /dev/null +++ b/tests/PeriodicAndReflectiveCornerTest.cpp @@ -0,0 +1,72 @@ +// +// Created by maximilian on 22.01.25. +// +#include + +#include "defs/Particle.h" +#include "defs/containers/LinkedCellsContainer.h" +#include "forces/LennardJones.h" +#include "testUtil.h" +#include "utils/ArrayUtils.h" + +/** + * tests movement through two seperate boundary conditions + */ +TEST(PeriodicAndReflective, XPeriodicYReflective) { + LinkedCellsContainer container( + {.domain = {9, 9, 9}, + .cutoff_radius = 3, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Reflective, + LinkedCellsConfig::BoundaryType::Reflective, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + }}); + + const LennardJones f{}; + + // move to other end + const Particle one({8, 8, 1}, {2, 2, 0}, 1, 5.0, 1); // in bb + + container.addParticle(one); + EXPECT_EQ(container.size(), 1) << "Number of Particles is not 1"; + + // simulate 10.000 steps for a specific delta t to assure that it turned + // around + for (int i = 0; i < 10000; i++) { + double delta_t = 0.0001; + container.singleIterator([this, delta_t](Particle& p) { + const dvec3 new_x = p.getX() + delta_t * p.getV() + + (delta_t * delta_t / (2 * p.getM())) * (p.getF()); + p.setX(new_x); + }); + + container.singleIterator([](Particle& p) { p.updateForceInTime(); }); + + container.imposeInvariant(); + + container.singleIterator([this, delta_t](Particle& p) { + const dvec3 new_v = + p.getV() + (delta_t / (2 * p.getM()) * (p.getOldF() + p.getF())); + p.setV(new_v); + }); + } + + container.singleIterator([this](Particle& p) { + DVEC3_NEAR(p.getV(), {2.0, -2.0, 0}, "wrong velocity", 1e-5); + ASSERT_NEAR(p.getX()[0], 1, 1e-5); + ASSERT_NEAR(p.getX()[2], 1, 1e-5); + // y coordinate can be everything + }); + + // test that particle is registered in its true cell + const auto old_cell = + container.getCells()[container.cellCoordToIndex_testing({2, 2, 0})]; + const auto new_cell = + container.getCells()[container.cellCoordToIndex_testing({0, 2, 0})]; + + EXPECT_EQ(old_cell.size(), 0); + EXPECT_EQ(new_cell.size(), 1); +} \ No newline at end of file diff --git a/tests/PeriodicBoundaryTest.cpp b/tests/PeriodicBoundaryTest.cpp index 0ad6566d..d0d20382 100644 --- a/tests/PeriodicBoundaryTest.cpp +++ b/tests/PeriodicBoundaryTest.cpp @@ -357,6 +357,50 @@ TEST(PeriodicBoundaryForce, offsetY) { f.directionalForce(*test, *q)); } +/** + * tests that the correct force ist calculated for a periodic boundary in the z + * dimension + */ +TEST(PeriodicBoundaryForce, offsetZ) { + const LinkedCellsContainer container( + {.domain = {9, 9, 9}, + .cutoff_radius = 3, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + }}); + + const LennardJones f{}; + + // distance of 2, test particle is in theoretical position + const auto p = new Particle({1, 1, 8}, {0, 0, 0}, 1, 5.0, 1); // in bd + const auto q = new Particle({1, 1, 1}, {0, 0, 0}, 1, 5.0, 1); // in bb + const auto test = new Particle({1, 1, -1}, {0, 0, 0}, 1, 5.0, 1); + + auto [is_adjacent, new_coordinates, particle_offset] = + container.reflective_warp_around_testing({0, 0, 3}, zhigh); + constexpr dvec3 expected_offset = {0, 0, 9}; + + SpdWrapper::get()->info("{}, [{}, {}, {}], [{}, {}, {}]", is_adjacent, + new_coordinates[0], new_coordinates[1], + new_coordinates[2], particle_offset[0], + particle_offset[1], particle_offset[2]); + EXPECT_EQ(is_adjacent, true) << "wrong adjacency"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(particle_offset, expected_offset, "Offset wrong", 1e-5); + + // compare that the force with offset is equal to what is the force in theory + const dvec3 accounted_particle_distance = + q->getX() - p->getX() + particle_offset; + ASSERT_EQ(LennardJones::directionalForceWithOffset( + *p, *q, accounted_particle_distance), + f.directionalForce(*test, *q)); +} + /** * tests that the correct force ist calculated for a periodic boundary in the x * and y dimension @@ -395,8 +439,9 @@ TEST(PeriodicBoundaryForce, offsetXY1) { const dvec3 accounted_particle_distance = q->getX() - p->getX() + particle_offset; DVEC3_NEAR(LennardJones::directionalForceWithOffset( - *p, *q, accounted_particle_distance), - f.directionalForce(*test, *q), "not equal to theoretical force", 1e-8); + *p, *q, accounted_particle_distance), + f.directionalForce(*test, *q), "not equal to theoretical force", + 1e-8); } /** @@ -437,8 +482,60 @@ TEST(PeriodicBoundaryForce, offsetXY2) { const dvec3 accounted_particle_distance = q->getX() - p->getX() + particle_offset; DVEC3_NEAR(LennardJones::directionalForceWithOffset( - *p, *q, accounted_particle_distance), - f.directionalForce(*test, *q), "not equal to theoretical force", 1e-8); + *p, *q, accounted_particle_distance), + f.directionalForce(*test, *q), "not equal to theoretical force", + 1e-8); +} + +/** + * note that the offset tests do not add any real value over the warp tests, + * therefore, for the extension to 3D, these will include fewer examples for Z. + * It only has to be tested that the directionalForceWithOffset accepts a Z + * offset + */ + +/** + * tests that the correct force ist calculated for a periodic boundary in the x, + * y and z dimension + */ +TEST(PeriodicBoundaryForce, offsetXYZ) { + const LinkedCellsContainer container( + {.domain = {9, 9, 9}, + .cutoff_radius = 3, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + }}); + + const LennardJones f{}; + + // distance of 2, test particle is in theoretical position + const auto p = new Particle({8, 8, 8}, {0, 0, 0}, 1, 5.0, 1); // in bd + const auto q = new Particle({1, 1, 1}, {0, 0, 0}, 1, 5.0, 1); // in bb + const auto test = new Particle({-1, -1, -1}, {0, 0, 0}, 1, 5.0, 1); + + auto [is_adjacent, new_coordinates, particle_offset] = + container.reflective_warp_around_testing( + {3, 3, 3}, + xhigh); // xhigh and not yhigh or zhigh because corners are invalid + // for yhigh and zhigh + // if all three boundaries are periodic to avoid double matching + constexpr dvec3 expected_offset = {9, 9, 9}; + EXPECT_EQ(is_adjacent, true) << "wrong adjacency"; + EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); + DVEC3_NEAR(particle_offset, expected_offset, "Offset wrong", 1e-5); + + // compare that the force with offset is equal to what is the force in theory + const dvec3 accounted_particle_distance = + q->getX() - p->getX() + particle_offset; + DVEC3_NEAR(LennardJones::directionalForceWithOffset( + *p, *q, accounted_particle_distance), + f.directionalForce(*test, *q), "not equal to theoretical force", + 1e-8); } //[[======================== moving test =====================================]] @@ -1063,6 +1160,171 @@ TEST(PeriodicBoundaryMoving, moveXYDiagonal4) { const auto new_cell = container.getCells()[container.cellCoordToIndex_testing({0, 0, 0})]; + EXPECT_EQ(old_cell.size(), 0); + EXPECT_EQ(new_cell.size(), 1); +} + +/** + * tests that particles can move through the y periodic boundary + */ +TEST(PeriodicBoundaryMoving, moveZForward) { + LinkedCellsContainer container({.domain = {9, 9, 9}, + .cutoff_radius = 3, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + }}); + + const LennardJones f{}; + + // move to other end + const Particle one({1, 1, 1}, {0, 0, -2}, 1, 5.0, 1); // in bb + + container.addParticle(one); + EXPECT_EQ(container.size(), 1) << "Number of Particles is not 2"; + + double delta_t = 1; + container.singleIterator([this, delta_t](Particle& p) { + const dvec3 new_x = p.getX() + delta_t * p.getV() + + (delta_t * delta_t / (2 * p.getM())) * (p.getF()); + p.setX(new_x); + }); + + container.singleIterator([](Particle& p) { p.updateForceInTime(); }); + + container.imposeInvariant(); + + container.singleIterator([this, delta_t](Particle& p) { + const dvec3 new_v = + p.getV() + (delta_t / (2 * p.getM()) * (p.getOldF() + p.getF())); + p.setV(new_v); + }); + + container.singleIterator([this](Particle& p) { + DVEC3_NEAR(p.getV(), {0.0, 0.0, -2.0}, "wrong velocity", 1e-5); + DVEC3_NEAR(p.getX(), {1, 1, 8}, "wrong position", 1e-5); + }); + + // test that particle is registered in its true cell + const auto old_cell = + container.getCells()[container.cellCoordToIndex_testing({0, 0, 0})]; + const auto new_cell = + container.getCells()[container.cellCoordToIndex_testing({0, 0, 2})]; + + EXPECT_EQ(old_cell.size(), 0); + EXPECT_EQ(new_cell.size(), 1); +} + +/** + * tests that particles can move through the z periodic boundary + */ +TEST(PeriodicBoundaryMoving, moveZBackward) { + LinkedCellsContainer container({.domain = {9, 9, 9}, + .cutoff_radius = 3, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + }}); + + const LennardJones f{}; + + // move to other end + const Particle one({1, 1, 8}, {0, 0, 2}, 1, 5.0, 1); // in bb + + container.addParticle(one); + EXPECT_EQ(container.size(), 1) << "Number of Particles is not 1"; + + double delta_t = 1; + container.singleIterator([this, delta_t](Particle& p) { + const dvec3 new_x = p.getX() + delta_t * p.getV() + + (delta_t * delta_t / (2 * p.getM())) * (p.getF()); + p.setX(new_x); + }); + + container.singleIterator([](Particle& p) { p.updateForceInTime(); }); + + container.imposeInvariant(); + + container.singleIterator([this, delta_t](Particle& p) { + const dvec3 new_v = + p.getV() + (delta_t / (2 * p.getM()) * (p.getOldF() + p.getF())); + p.setV(new_v); + }); + + container.singleIterator([this](Particle& p) { + DVEC3_NEAR(p.getV(), {0.0, 0.0, 2.0}, "wrong velocity", 1e-5); + DVEC3_NEAR(p.getX(), {1, 1, 1}, "wrong position", 1e-5); + }); + + // test that particle is registered in its true cell + const auto old_cell = + container.getCells()[container.cellCoordToIndex_testing({0, 0, 2})]; + const auto new_cell = + container.getCells()[container.cellCoordToIndex_testing({0, 0, 0})]; + + EXPECT_EQ(old_cell.size(), 0); + EXPECT_EQ(new_cell.size(), 1); +} + +/** + * tests that particles can move through the x, y and z periodic boundary + */ +TEST(PeriodicBoundaryMoving, moveXYZDiagonal) { + LinkedCellsContainer container({.domain = {9, 9, 9}, + .cutoff_radius = 3, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + LinkedCellsConfig::BoundaryType::Periodic, + }}); + + const LennardJones f{}; + + // move to other end + const Particle one({8, 8, 8}, {2, 2, 2}, 1, 5.0, 1); // in bb + + container.addParticle(one); + EXPECT_EQ(container.size(), 1) << "Number of Particles is not 1"; + + double delta_t = 1; + container.singleIterator([this, delta_t](Particle& p) { + const dvec3 new_x = p.getX() + delta_t * p.getV() + + (delta_t * delta_t / (2 * p.getM())) * (p.getF()); + p.setX(new_x); + }); + + container.singleIterator([](Particle& p) { p.updateForceInTime(); }); + + container.imposeInvariant(); + + container.singleIterator([this, delta_t](Particle& p) { + const dvec3 new_v = + p.getV() + (delta_t / (2 * p.getM()) * (p.getOldF() + p.getF())); + p.setV(new_v); + }); + + container.singleIterator([this](Particle& p) { + DVEC3_NEAR(p.getV(), {2.0, 2.0, 2.0}, "wrong velocity", 1e-5); + DVEC3_NEAR(p.getX(), {1, 1, 1}, "wrong position", 1e-5); + }); + + // test that particle is registered in its true cell + const auto old_cell = + container.getCells()[container.cellCoordToIndex_testing({2, 2, 2})]; + const auto new_cell = + container.getCells()[container.cellCoordToIndex_testing({0, 0, 0})]; + EXPECT_EQ(old_cell.size(), 0); EXPECT_EQ(new_cell.size(), 1); } \ No newline at end of file From ea2ec17a9aa23c96e1ae34cb6954338faaf3c9d0 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Wed, 22 Jan 2025 17:25:34 +0100 Subject: [PATCH 034/136] pull up head? --- src/MolSim.cpp | 8 ++------ src/defs/Particle.cpp | 8 +++++--- src/defs/Particle.h | 11 +++++++++-- src/defs/Simulation.h | 18 +++++++++--------- src/defs/containers/LinkedCellsContainer.cpp | 11 +++++++++++ src/defs/containers/LinkedCellsContainer.h | 6 ++++++ src/forces/IndexForce.h | 1 + 7 files changed, 43 insertions(+), 20 deletions(-) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index cd6f9489..9eac83f0 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -58,6 +58,8 @@ int main(const int argc, char* argv[]) { printConfiguration(arguments); SpdWrapper::get()->info("Step size: {}", step_size); + + std::unique_ptr container; if (std::holds_alternative(arguments.container_data)) { const auto& linked_cells_data = @@ -95,12 +97,6 @@ int main(const int argc, char* argv[]) { SpdWrapper::get()->error("Unrecognized singular force"); } } - std::vector> index_forces; - for (const auto& config : arguments.index_force_configs) { - const auto& [ids, time, force_values, dims] = config; - index_forces.push_back( - std::make_unique(ids, time, force_values, dims)); - } VerletIntegrator verlet_integrator(interactive_forces, singular_forces, arguments.delta_t); diff --git a/src/defs/Particle.cpp b/src/defs/Particle.cpp index dfec740f..f4284df3 100644 --- a/src/defs/Particle.cpp +++ b/src/defs/Particle.cpp @@ -29,7 +29,7 @@ Particle::Particle(const Particle &other) Particle::Particle(const std::array &x_arg, const std::array &v_arg, const double m_arg, - const double _epsilon, const double _sigma, int _type) + const double _epsilon, const double _sigma, const int _type) : x(x_arg), v(v_arg), f({0, 0, 0}), @@ -37,7 +37,8 @@ Particle::Particle(const std::array &x_arg, m(m_arg), type(_type), epsilon(_epsilon), - sigma(_sigma) {} + sigma(_sigma), + id(global_id_counter++) {} Particle::Particle(const std::array &x_arg, const std::array &v_arg, @@ -52,7 +53,8 @@ Particle::Particle(const std::array &x_arg, m(m_arg), type(type_arg), epsilon(epsilon_arg), - sigma(sigma_arg) {} + sigma(sigma_arg), + id(global_id_counter++) {} Particle::~Particle() = default; diff --git a/src/defs/Particle.h b/src/defs/Particle.h index b4e6a5c7..b9c9d892 100644 --- a/src/defs/Particle.h +++ b/src/defs/Particle.h @@ -14,6 +14,7 @@ class Particle final { private: + static int global_id_counter; /** * Position of the particle */ @@ -57,10 +58,15 @@ class Particle final { */ double sigma{}; + /** + * unique identifier for every particle + */ + int id{}; + /** * neighbouring cells for the membranes */ - std::vector> neighbours{}; + std::vector> neighbours{}; public: explicit Particle(int type = 0); @@ -97,7 +103,8 @@ class Particle final { [[nodiscard]] double getSigma() const; - [[nodiscard]] const std::vector> &getNeighbours() const; + [[nodiscard]] const std::vector> &getNeighbours() + const; void setF(const std::array &F); diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index a46770d1..9a59b5dd 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -9,10 +9,16 @@ #include #include "defs/types.h" -#include "forces/InteractiveForce.h" #include "forces/SingularForce.h" #include "utils/SpdWrapper.h" +struct IndexForceConfig { + std::vector indeces{}; + double ent_time{}; + dvec3 force_values{}; + ivec3 domain{}; +}; + /** * @brief holds the specification for the LinkedCellsContainer */ @@ -20,6 +26,7 @@ struct LinkedCellsConfig { ivec3 domain; // size of the dimensions double cutoff_radius; enum BoundaryType { Outflow, Reflective, Periodic } boundary_type; + IndexForceConfig index_force_config; struct BoundaryConfig { BoundaryType x_high; BoundaryType x_low; @@ -46,13 +53,6 @@ struct HarmonicForceConfig { double k{}; }; -struct IndexForceConfig { - std::vector indeces{}; - double ent_time{}; - dvec3 force_values{}; - ivec3 domain{}; -}; - struct LennardJonesConfig {}; struct GravityConfig {}; @@ -136,7 +136,7 @@ inline void printConfiguration(const Arguments& args) { if (std::holds_alternative(args.container_data)) { logger->info("Container Type: Linked Cells"); - const auto& [domain, cutoff_radius, boundary_type, boundary_config] = + const auto& [domain, cutoff_radius, boundary_type, idf, boundary_config] = std::get(args.container_data); logger->info("-- Domain: ({}, {}, {})", domain[0], domain[1], domain[2]); logger->info("-- Cutoff Radius: {}", cutoff_radius); diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 79959809..d1077f73 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -87,6 +87,13 @@ LinkedCellsContainer::LinkedCellsContainer( linked_cells_config.boundary_config.z_low, linked_cells_config.boundary_config.z_high, }; + std::vector> index_forces; + for (const auto &config : linked_cells_config.index_force_config) { + const auto &[ids, time, force_values, dims] = config; + index_forces.push_back( + std::make_unique(ids, time, force_values, dims)); + } + index_force = *index_forces[0]; SpdWrapper::get()->info("cell dim: {}, {}, {}; cell count: {}, {}, {}", cell_dim[0], cell_dim[1], cell_dim[2], cell_count[0], cell_count[1], cell_count[2]); @@ -281,6 +288,10 @@ void LinkedCellsContainer::singleIterator( } } +void LinkedCellsContainer::setIndexForce(const IndexForce &index_force) { + this->index_force = index_force; +} + void LinkedCellsContainer::pairIterator( const std::function &f) { // - as x, y, z are all increasing offsets point to all neighbours in diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index 24d8539a..50d76b96 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -6,6 +6,7 @@ #include "defs/Particle.h" #include "defs/Simulation.h" #include "defs/containers/ParticleContainer.h" +#include "forces/IndexForce.h" /** * @brief a particle container with linked cells @@ -79,6 +80,8 @@ class LinkedCellsContainer final : public ParticleContainer { */ inline void apply_reflective_boundary(size_t dimension); + IndexForce index_force{}; + /** *@brief index offsets orthogonal to a cell for each dimension, optimized for *2D simulations @@ -181,6 +184,8 @@ class LinkedCellsContainer final : public ParticleContainer { */ [[nodiscard]] std::size_t size() const override; + void setIndexForce(const IndexForce& index_force); + /** * @brief Impose the invariant, that the particles are spatially sorted into * the correct vectors @@ -370,6 +375,7 @@ class LinkedCellsContainer final : public ParticleContainer { ivec3 cell_coordinate, std::size_t raw_dimension) const; double getKineticEnergy() override; + }; /** diff --git a/src/forces/IndexForce.h b/src/forces/IndexForce.h index ec19d84f..bb478186 100644 --- a/src/forces/IndexForce.h +++ b/src/forces/IndexForce.h @@ -23,6 +23,7 @@ class IndexForce { time(time), force_values(force_values), dimensions(dimensions) {} + IndexForce() = default; void applyForce(std::vector& particles); From 3ba8ffd126b5f8e86d7da22454338afcedd91dd4 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Wed, 22 Jan 2025 17:28:10 +0100 Subject: [PATCH 035/136] continue? --- src/MolSim.cpp | 2 -- src/defs/containers/ParticleContainer.h | 2 ++ 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 9eac83f0..456ab593 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -58,8 +58,6 @@ int main(const int argc, char* argv[]) { printConfiguration(arguments); SpdWrapper::get()->info("Step size: {}", step_size); - - std::unique_ptr container; if (std::holds_alternative(arguments.container_data)) { const auto& linked_cells_data = diff --git a/src/defs/containers/ParticleContainer.h b/src/defs/containers/ParticleContainer.h index 86017c3a..bfd5b804 100644 --- a/src/defs/containers/ParticleContainer.h +++ b/src/defs/containers/ParticleContainer.h @@ -74,3 +74,5 @@ class ParticleContainer { virtual double getKineticEnergy() = 0; }; + +int Particle::global_id_counter = 0; \ No newline at end of file From 601da6e1e9e358ef41c4185a84b21c60f8215847 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Wed, 22 Jan 2025 21:45:26 +0100 Subject: [PATCH 036/136] nocompile, index force in integrator inplace --- src/MolSim.cpp | 10 +++++++- src/calc/Integrator.h | 11 +++++++-- src/calc/VerletIntegrator.cpp | 17 +++++++++++++ src/calc/VerletIntegrator.h | 5 +++- src/defs/Generators/CuboidGenerator.cpp | 9 ++++++- src/defs/Generators/CuboidGenerator.h | 7 +++++- src/defs/Particle.cpp | 5 ++++ src/defs/Particle.h | 2 ++ src/defs/Simulation.h | 2 +- src/defs/containers/LinkedCellsContainer.cpp | 17 ++++++------- src/defs/containers/ParticleContainer.h | 6 +++-- src/forces/IndexForce.cpp | 9 +++---- src/forces/IndexForce.h | 25 +++++--------------- 13 files changed, 85 insertions(+), 40 deletions(-) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 456ab593..6935d95e 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -58,6 +58,14 @@ int main(const int argc, char* argv[]) { printConfiguration(arguments); SpdWrapper::get()->info("Step size: {}", step_size); + // TODO: delte in config + std::vector> index_forces; + for (const auto& config : arguments.index_force_configs) { + const auto& [ids, time, force_values, dims] = config; + index_forces.push_back( + std::make_unique(ids, time, force_values)); + } + std::unique_ptr container; if (std::holds_alternative(arguments.container_data)) { const auto& linked_cells_data = @@ -97,7 +105,7 @@ int main(const int argc, char* argv[]) { } VerletIntegrator verlet_integrator(interactive_forces, singular_forces, - arguments.delta_t); + index_forces, arguments.delta_t); outputWriter::VTKWriter writer; std::unique_ptr thermostat; const std::string outputDirectory = diff --git a/src/calc/Integrator.h b/src/calc/Integrator.h index 4aa8929f..63d82e59 100644 --- a/src/calc/Integrator.h +++ b/src/calc/Integrator.h @@ -3,6 +3,7 @@ #include #include "defs/containers/ParticleContainer.h" +#include "forces/IndexForce.h" #include "forces/InteractiveForce.h" #include "forces/SingularForce.h" @@ -13,7 +14,9 @@ class Integrator { protected: std::vector> interactive_forces; std::vector> singular_forces; + std::vector> index_forces; double delta_t; + double current_time; public: /** @@ -22,14 +25,18 @@ class Integrator { * iteration * @param singular_forces singular forces acting on single particles globally * @param delta_t Delta time + * @param index_forces * @note Since this is an interface, it's invalid */ Integrator(std::vector>& interactive_forces, std::vector>& singular_forces, - const double delta_t) + const double delta_t, + const std::vector>& index_forces) : interactive_forces(std::move(interactive_forces)), singular_forces(std::move(singular_forces)), - delta_t(delta_t){}; + index_forces(index_forces), + delta_t(delta_t), + current_time(0) {}; /** * @brief Virtual destructor for all Integrator inheritors diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index 6105efba..5e6246f1 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -4,6 +4,7 @@ #include "VerletIntegrator.h" #include "../utils/ArrayUtils.h" +#include "utils/SpdWrapper.h" void VerletIntegrator::step(ParticleContainer& particle_container) { particle_container.singleIterator([this](Particle& p) { @@ -24,6 +25,19 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { p.addF(f); }); + // TODO: refactor in lower iterator? maybe pass time to all? just get the + // global var? + particle_container.singleIterator([this](Particle& p) { + SpdWrapper::get()->info("Current time: {}", current_time); + for (const auto& index_force : index_forces) { + for (const int id : index_force->getIndeces()) { + if (p.getId() == id) { + index_force->applyForce(p, current_time); + } + } + } + }); + particle_container.pairIterator([this](Particle& p1, Particle& p2) { dvec3 f12 = {0.0, 0.0, 0.0}; for (const auto& force : interactive_forces) { @@ -38,4 +52,7 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { p.getV() + (delta_t / (2 * p.getM()) * (p.getOldF() + p.getF())); p.setV(new_v); }); + + //TODO: remove + particle_container.incrementTime(); } diff --git a/src/calc/VerletIntegrator.h b/src/calc/VerletIntegrator.h index bfb6801d..dc4c9bcd 100644 --- a/src/calc/VerletIntegrator.h +++ b/src/calc/VerletIntegrator.h @@ -19,13 +19,16 @@ class VerletIntegrator final : public Integrator { * @brief Create VerletIntegrator object * @param interactive_forces Reference to the type of force applied each * @param singular_forces Global forces acting on each particle as is + * @param index_forces * @param delta_t Delta time */ VerletIntegrator( std::vector>& interactive_forces, std::vector>& singular_forces, + const std::vector>& index_forces, const double delta_t) - : Integrator(interactive_forces, singular_forces, delta_t) {} + : Integrator(interactive_forces, singular_forces, delta_t, index_forces) { + } /** * @brief Destructor diff --git a/src/defs/Generators/CuboidGenerator.cpp b/src/defs/Generators/CuboidGenerator.cpp index 01666165..a5e35f4d 100644 --- a/src/defs/Generators/CuboidGenerator.cpp +++ b/src/defs/Generators/CuboidGenerator.cpp @@ -56,6 +56,11 @@ void CuboidGenerator::generate(std::vector &particles) { initialVelocity + maxwellBoltzmannDistributedVelocity(mv, twoD ? 2 : 3); particles.emplace_back(position, V, m, epsilon, sigma, type); + for (auto vec : indeces) { + if (ivec3{i, j, k} == vec) { + ids.push_back(particles.back().getId()); + } + } } } } @@ -98,7 +103,9 @@ void CuboidGenerator::generate(std::vector &particles) { DEBUG_PRINT("particles: " + std::to_string(particles.size())); } -std::vector CuboidGenerator::getIndeces(const std::vector& two_d_indeces) const { + +std::vector CuboidGenerator::getIndeces( + const std::vector &two_d_indeces) const { std::vector indeces; for (auto [fst, snd, thd] : two_d_indeces) { indeces.push_back((fst * dimensions[0] * dimensions[2]) + diff --git a/src/defs/Generators/CuboidGenerator.h b/src/defs/Generators/CuboidGenerator.h index d9a53bea..c3a366ee 100644 --- a/src/defs/Generators/CuboidGenerator.h +++ b/src/defs/Generators/CuboidGenerator.h @@ -30,7 +30,8 @@ class CuboidGenerator final : public ParticleGenerator { * initialization */ const bool twoD{}; - + std::vector ids{}; + std::vector indeces{}; public: /** * @brief Constructor for the particle generator @@ -65,6 +66,10 @@ class CuboidGenerator final : public ParticleGenerator { */ [[nodiscard]] std::vector getIndeces( const std::vector &two_d_indeces) const; + + void setTargetIndeces(const std::vector &indeces) { + this->indeces = indeces; + } }; #endif // CUBOIDGENERATOR_H diff --git a/src/defs/Particle.cpp b/src/defs/Particle.cpp index f4284df3..88a8b540 100644 --- a/src/defs/Particle.cpp +++ b/src/defs/Particle.cpp @@ -7,6 +7,7 @@ #include "Particle.h" +#include "io/file/out/checkpoint-schema.hxx" #include "utils/ArrayUtils.h" #include "utils/SpdWrapper.h" @@ -109,6 +110,8 @@ void Particle::updateForceInTime() { f = {0., 0., 0.}; } +int Particle::getId() const { return id; } + std::string Particle::toString() const { std::stringstream stream; stream << "Particle: X:" << x << " v: " << v << " f: " << f @@ -125,3 +128,5 @@ std::ostream &operator<<(std::ostream &stream, const Particle &p) { stream << p.toString(); return stream; } + +int Particle::global_id_counter = 0; diff --git a/src/defs/Particle.h b/src/defs/Particle.h index b9c9d892..e1fc5531 100644 --- a/src/defs/Particle.h +++ b/src/defs/Particle.h @@ -132,6 +132,8 @@ class Particle final { void subF(const dvec3 &F); + [[nodiscard]] int getId() const; + bool operator==(const Particle &other) const; [[nodiscard]] std::string toString() const; diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index 9a59b5dd..b059f2da 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -13,7 +13,7 @@ #include "utils/SpdWrapper.h" struct IndexForceConfig { - std::vector indeces{}; + std::vector indeces{}; double ent_time{}; dvec3 force_values{}; ivec3 domain{}; diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index d1077f73..5f155d5f 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -87,13 +87,11 @@ LinkedCellsContainer::LinkedCellsContainer( linked_cells_config.boundary_config.z_low, linked_cells_config.boundary_config.z_high, }; - std::vector> index_forces; - for (const auto &config : linked_cells_config.index_force_config) { - const auto &[ids, time, force_values, dims] = config; - index_forces.push_back( - std::make_unique(ids, time, force_values, dims)); - } - index_force = *index_forces[0]; + + + const auto &[ids, time, force_values, dims] = linked_cells_config.index_force_config; + index_force = IndexForce(ids, time, force_values); + SpdWrapper::get()->info("cell dim: {}, {}, {}; cell count: {}, {}, {}", cell_dim[0], cell_dim[1], cell_dim[2], cell_count[0], cell_count[1], cell_count[2]); @@ -288,6 +286,8 @@ void LinkedCellsContainer::singleIterator( } } + + void LinkedCellsContainer::setIndexForce(const IndexForce &index_force) { this->index_force = index_force; } @@ -327,13 +327,14 @@ void LinkedCellsContainer::pairIterator( ivec3 cellCoordinate = cellIndexToCoord(cellIndex); DEBUG_PRINT_FMT("cell index: {}; coord = ({}, {}, {}); halo? = {}", cellIndex, cellCoordinate[0], cellCoordinate[1], - cellCoordinate[2], isHalo(cellIndex)); + cellCoordinate[2], isHalo(cellIndex)) // iterate over particles inside cell for (std::size_t i = 0; i < cellParticles.size(); ++i) { for (std::size_t j = i + 1; j < cellParticles.size(); ++j) { const dvec3 p = cellParticles[i].getX(); const dvec3 q = cellParticles[j].getX(); + // if (index_force) ... if (dvec3 d = {p[0] - q[0], p[1] - q[1], p[2] - q[2]}; d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff * cutoff) continue; diff --git a/src/defs/containers/ParticleContainer.h b/src/defs/containers/ParticleContainer.h index bfd5b804..3a99c681 100644 --- a/src/defs/containers/ParticleContainer.h +++ b/src/defs/containers/ParticleContainer.h @@ -73,6 +73,8 @@ class ParticleContainer { const std::function& f) = 0; virtual double getKineticEnergy() = 0; -}; -int Particle::global_id_counter = 0; \ No newline at end of file + virtual void incrementTime() { this->current_time++; } + + double current_time = 0; +}; diff --git a/src/forces/IndexForce.cpp b/src/forces/IndexForce.cpp index e105953a..5e12d9ed 100644 --- a/src/forces/IndexForce.cpp +++ b/src/forces/IndexForce.cpp @@ -4,8 +4,9 @@ #include "IndexForce.h" -void IndexForce::applyForce(std::vector& particles) { - for (const auto idx : indeces) { - particles[idx].addF(force_values); +// Disgusting O(n * k * l) search +void IndexForce::applyForce(Particle &p, double sim_time) const { + if (time < sim_time) { + p.addF(force_values); } -} +} \ No newline at end of file diff --git a/src/forces/IndexForce.h b/src/forces/IndexForce.h index bb478186..f52be805 100644 --- a/src/forces/IndexForce.h +++ b/src/forces/IndexForce.h @@ -10,32 +10,19 @@ #include "defs/containers/ParticleContainer.h" class IndexForce { - private: std::vector indeces{}; double time{}; dvec3 force_values{}; - ivec3 dimensions{}; public: - explicit IndexForce(const std::vector& indeces, const double time, - const dvec3& force_values, const ivec3& dimensions) - : indeces(getIndeces(indeces)), - time(time), - force_values(force_values), - dimensions(dimensions) {} + explicit IndexForce(const std::vector& ids, const double time, + const dvec3& force_values) + : indeces(ids), time(time), force_values(force_values) {} IndexForce() = default; - void applyForce(std::vector& particles); - - [[nodiscard]] std::vector getIndeces( - const std::vector& two_d_indeces) const { - std::vector indeces; - for (auto [fst, snd, thd] : two_d_indeces) { - indeces.push_back((fst * dimensions[0] * dimensions[2]) + - (snd * dimensions[2]) + thd); - } - return indeces; - } + void applyForce(Particle& p, double sim_time) const; + + [[nodiscard]] std::vector getIndeces() const { return indeces; } }; #endif // INDEXFORCE_H From 9b499c12e450a3f360449660b981639577d1bf52 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 23 Jan 2025 16:04:23 +0100 Subject: [PATCH 037/136] nocompile, add classes have to fix input now for no reason whatsoever --- input/input.xsd | 1 - input/week51.xml | 13 +++ src/CMakeLists.txt | 1 + src/MolSim.cpp | 2 +- src/calc/Integrator.h | 4 +- src/calc/VerletIntegrator.h | 3 +- src/defs/Generators/CuboidGenerator.cpp | 64 +---------- src/defs/Generators/CuboidGenerator.h | 16 +-- src/defs/Generators/MembraneGenerator.cpp | 110 +++++++++++++++++++ src/defs/Generators/MembraneGenerator.h | 79 +++++++++++++ src/defs/Particle.cpp | 4 +- src/defs/Simulation.h | 7 +- src/defs/containers/LinkedCellsContainer.cpp | 6 +- src/io/CLArgumentParser.cpp | 8 +- src/io/file/in/xml/XmlReader.cpp | 30 +++-- tests/ThermostatTest.cpp | 16 ++- tests/VerletIntegratorTest.cpp | 10 +- 17 files changed, 265 insertions(+), 109 deletions(-) create mode 100644 src/defs/Generators/MembraneGenerator.cpp create mode 100644 src/defs/Generators/MembraneGenerator.h diff --git a/input/input.xsd b/input/input.xsd index aff8a752..cd047808 100644 --- a/input/input.xsd +++ b/input/input.xsd @@ -153,7 +153,6 @@ - diff --git a/input/week51.xml b/input/week51.xml index bb5badc1..b3eee9e4 100644 --- a/input/week51.xml +++ b/input/week51.xml @@ -38,6 +38,19 @@ 2.2 300 + + + 14 + 14 + 1 + + + + 1 + 1 + 1 + + 0.01 500 diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index cce4b6e4..2a7363cf 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -50,6 +50,7 @@ add_executable(MolSim MolSim.cpp io/file/out/checkpoint-schema.hxx io/file/out/checkpoint-schema.cxx io/file/out/XmlWriter.cpp + defs/Generators/MembraneGenerator.cpp ) set(FILES_TO_DISABLE_WARNINGS diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 6935d95e..6d4cf530 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -61,7 +61,7 @@ int main(const int argc, char* argv[]) { // TODO: delte in config std::vector> index_forces; for (const auto& config : arguments.index_force_configs) { - const auto& [ids, time, force_values, dims] = config; + const auto& [coords, ids, time, force_values] = config; index_forces.push_back( std::make_unique(ids, time, force_values)); } diff --git a/src/calc/Integrator.h b/src/calc/Integrator.h index 63d82e59..8bb6057c 100644 --- a/src/calc/Integrator.h +++ b/src/calc/Integrator.h @@ -31,10 +31,10 @@ class Integrator { Integrator(std::vector>& interactive_forces, std::vector>& singular_forces, const double delta_t, - const std::vector>& index_forces) + std::vector>& index_forces) : interactive_forces(std::move(interactive_forces)), singular_forces(std::move(singular_forces)), - index_forces(index_forces), + index_forces(std::move(index_forces)), delta_t(delta_t), current_time(0) {}; diff --git a/src/calc/VerletIntegrator.h b/src/calc/VerletIntegrator.h index dc4c9bcd..7845f739 100644 --- a/src/calc/VerletIntegrator.h +++ b/src/calc/VerletIntegrator.h @@ -5,7 +5,6 @@ #ifndef VERLET_H #define VERLET_H #pragma once -#include #include "Integrator.h" @@ -25,7 +24,7 @@ class VerletIntegrator final : public Integrator { VerletIntegrator( std::vector>& interactive_forces, std::vector>& singular_forces, - const std::vector>& index_forces, + std::vector>& index_forces, const double delta_t) : Integrator(interactive_forces, singular_forces, delta_t, index_forces) { } diff --git a/src/defs/Generators/CuboidGenerator.cpp b/src/defs/Generators/CuboidGenerator.cpp index a5e35f4d..910e0d2b 100644 --- a/src/defs/Generators/CuboidGenerator.cpp +++ b/src/defs/Generators/CuboidGenerator.cpp @@ -8,13 +8,11 @@ #include "utils/MaxwellBoltzmannDistribution.h" #include "utils/SpdWrapper.h" -CuboidGenerator::CuboidGenerator(const dvec3 &corner, - const std::array &dimensions, - const double h, const double m, - const std::array &initialVelocity, - const double mv, const double epsilon, - const double sigma, const int type, - const bool twoD) +CuboidGenerator::CuboidGenerator( + const dvec3 &corner, const std::array &dimensions, const double h, + const double m, const std::array &initialVelocity, + const double mv, const double epsilon, const double sigma, const int type, + const bool twoD) : corner(corner), dimensions(dimensions), h(h), @@ -56,60 +54,8 @@ void CuboidGenerator::generate(std::vector &particles) { initialVelocity + maxwellBoltzmannDistributedVelocity(mv, twoD ? 2 : 3); particles.emplace_back(position, V, m, epsilon, sigma, type); - for (auto vec : indeces) { - if (ivec3{i, j, k} == vec) { - ids.push_back(particles.back().getId()); - } - } } } } -#define MEM -#ifdef MEM - for (int i = 0; i < dimensions[0]; i++) { - for (int j = 0; j < dimensions[1]; j++) { - for (int k = 0; k < dimensions[2]; k++) { - const std::size_t currentIndex = - i * dimensions[1] * dimensions[2] + j * dimensions[2] + k; - - // Iterate over all neighbors including diagonals - for (int di = -1; di <= 1; di++) { - for (int dj = -1; dj <= 1; dj++) { - for (int dk = -1; dk <= 1; dk++) { - if (di == 0 && dj == 0 && dk == 0) { - continue; - } - - const long ni = i + di; - const long nj = j + dj; - const long nk = k + dk; - - if (ni >= 0 && ni < dimensions[0] && nj >= 0 && - nj < dimensions[1] && nk >= 0 && nk < dimensions[2]) { - const long neighborIndex = ni * dimensions[1] * dimensions[2] + - nj * dimensions[2] + nk; - const bool isDiagonal = (di != 0) + (dj != 0) + (dk != 0) > 1; - particles[currentIndex].pushBackNeighbour( - isDiagonal, particles[neighborIndex]); - } - } - } - } - } - } - } -#endif - DEBUG_PRINT("particles: " + std::to_string(particles.size())); } - - -std::vector CuboidGenerator::getIndeces( - const std::vector &two_d_indeces) const { - std::vector indeces; - for (auto [fst, snd, thd] : two_d_indeces) { - indeces.push_back((fst * dimensions[0] * dimensions[2]) + - (snd * dimensions[2]) + thd); - } - return indeces; -} diff --git a/src/defs/Generators/CuboidGenerator.h b/src/defs/Generators/CuboidGenerator.h index c3a366ee..4089efa0 100644 --- a/src/defs/Generators/CuboidGenerator.h +++ b/src/defs/Generators/CuboidGenerator.h @@ -5,6 +5,7 @@ #ifndef CUBOIDGENERATOR_H #define CUBOIDGENERATOR_H #include "ParticleGenerator.h" +#include "utils/SpdWrapper.h" /** * @brief Generates Particles to a container in the shape of a cuboid [dim1, @@ -30,8 +31,7 @@ class CuboidGenerator final : public ParticleGenerator { * initialization */ const bool twoD{}; - std::vector ids{}; - std::vector indeces{}; + public: /** * @brief Constructor for the particle generator @@ -58,18 +58,6 @@ class CuboidGenerator final : public ParticleGenerator { * this cuboid is saved in */ void generate(std::vector &particles) override; - - /** - * @brief Converts 3 to 1 D indeces - * @param two_d_indeces 3 D indeces - * @return 1 D indeces - */ - [[nodiscard]] std::vector getIndeces( - const std::vector &two_d_indeces) const; - - void setTargetIndeces(const std::vector &indeces) { - this->indeces = indeces; - } }; #endif // CUBOIDGENERATOR_H diff --git a/src/defs/Generators/MembraneGenerator.cpp b/src/defs/Generators/MembraneGenerator.cpp new file mode 100644 index 00000000..24ce615f --- /dev/null +++ b/src/defs/Generators/MembraneGenerator.cpp @@ -0,0 +1,110 @@ +// +// Created by jkr on 10/31/24. +// +#include "MembraneGenerator.h" + +#include "debug/debug_print.h" +#include "utils/ArrayUtils.h" +#include "utils/MaxwellBoltzmannDistribution.h" +#include "utils/SpdWrapper.h" + +MembraneGenerator::MembraneGenerator( + const dvec3 &corner, const std::array &dimensions, const double h, + const double m, const std::array &initialVelocity, + const double mv, const double epsilon, const double sigma, const int type, + const bool twoD, const std::vector &indeces) + : corner(corner), + dimensions(dimensions), + h(h), + m(m), + initialVelocity(initialVelocity), + mv(mv), + epsilon(epsilon), + sigma(sigma), + type(type), + twoD(twoD), + indeces(indeces) { + DEBUG_PRINT_FMT("CuboidGenerator of dim {} created with parameters:", + twoD ? 2 : 3); + DEBUG_PRINT_FMT("corner: ({}, {}, {})", corner[0], corner[1], corner[2]); + DEBUG_PRINT_FMT("dimensions: ({}, {}, {})", dimensions[0], dimensions[1], + dimensions[2]); + DEBUG_PRINT_FMT("h: {}", h); + DEBUG_PRINT_FMT("m: {}", m); + DEBUG_PRINT_FMT("initialVelocity: ({}, {}, {})", initialVelocity[0], + initialVelocity[1], initialVelocity[2]); + DEBUG_PRINT_FMT("mv: {}", mv); + DEBUG_PRINT_FMT("epsilon: {}", epsilon); + DEBUG_PRINT_FMT("sigma: {}", sigma); + DEBUG_PRINT_FMT("type: {}", type); + if (indeces.empty()) { + SpdWrapper::get()->error("Indices are empty"); + } + // indeces.push_back({-1, -1, -1}); + // ids.push_back(-1); // TODO +} + +void MembraneGenerator::generate(std::vector &particles) { + const int size = dimensions[0] * dimensions[1] * dimensions[2]; + const std::size_t offset = particles.size(); + particles.reserve(offset + size); + DEBUG_PRINT("reserved: " + std::to_string(size) + "particles"); + + for (int i = 0; i < dimensions[0]; i++) { + for (int j = 0; j < dimensions[1]; j++) { + for (int k = 0; k < dimensions[2]; k++) { + dvec3 position = {corner[0] + i * h, corner[1] + j * h, + corner[2] + k * h}; + + std::array V = + initialVelocity + + maxwellBoltzmannDistributedVelocity(mv, twoD ? 2 : 3); + particles.emplace_back(position, V, m, epsilon, sigma, type); + for (ivec3 vec : indeces) { + if (ivec3{i, j, k} == vec) { + ids.push_back(particles.back().getId()); + } + } + } + } + } +#define MEM +#ifdef MEM + for (int i = 0; i < dimensions[0]; i++) { + for (int j = 0; j < dimensions[1]; j++) { + for (int k = 0; k < dimensions[2]; k++) { + const std::size_t currentIndex = + i * dimensions[1] * dimensions[2] + j * dimensions[2] + k; + + // Iterate over all neighbors including diagonals + for (int di = -1; di <= 1; di++) { + for (int dj = -1; dj <= 1; dj++) { + for (int dk = -1; dk <= 1; dk++) { + if (di == 0 && dj == 0 && dk == 0) { + continue; + } + + const long ni = i + di; + const long nj = j + dj; + const long nk = k + dk; + + if (ni >= 0 && ni < dimensions[0] && nj >= 0 && + nj < dimensions[1] && nk >= 0 && nk < dimensions[2]) { + const long neighborIndex = ni * dimensions[1] * dimensions[2] + + nj * dimensions[2] + nk; + const bool isDiagonal = (di != 0) + (dj != 0) + (dk != 0) > 1; + particles[currentIndex].pushBackNeighbour( + isDiagonal, particles[neighborIndex]); + } + } + } + } + } + } + } +#endif + + DEBUG_PRINT("particles: " + std::to_string(particles.size())); +} + +std::vector MembraneGenerator::getIndeces() const { return ids; } diff --git a/src/defs/Generators/MembraneGenerator.h b/src/defs/Generators/MembraneGenerator.h new file mode 100644 index 00000000..7c09e0b9 --- /dev/null +++ b/src/defs/Generators/MembraneGenerator.h @@ -0,0 +1,79 @@ +// +// Created by jkr on 10/31/24. +// + +#ifndef MEMBRANEGENERATOR_H +#define MEMBRANEGENERATOR_H +#pragma once +#include "ParticleGenerator.h" +#include "utils/SpdWrapper.h" + +/** + * @brief Generates Particles to a container in the shape of a cuboid [dim1, + * dim2, dim3] + */ +class MembraneGenerator final : public ParticleGenerator { + private: + dvec3 corner; + ivec3 dimensions; + double h; + double m; + const dvec3 initialVelocity; + double mv; + /** + * technically these are only relevant for week 4 but here they dont really + * matter right now + */ + double epsilon; + double sigma; + const int type{}; + /** + * here this just describes the behaviour of the brownian motion + * initialization + */ + const bool twoD{}; + std::vector ids{}; + std::vector indeces{}; + + public: + /** + * @brief Constructor for the particle generator + * @param corner Lower left corner / origin of the shape + * @param dimensions number of particles in each unit direction + * @param h distance between pairwise particles + * @param m mass of the particles in the cuboid + * @param initialVelocity velocity (imagine this as a net-zero movement of all + * particles) given by the predefined maxwell-boltzmann generator + * @param epsilon lj - epsilon + * @param sigma lj - sigma + * @param mv temperature of our system + * @param type type of the particle in the system + * @param twoD dimension of velocity vector of brownian motion + * @param indeces + */ + MembraneGenerator(const dvec3 &corner, const std::array &dimensions, + double h, double m, + const std::array &initialVelocity, double mv, + double epsilon, double sigma, int type, bool twoD, + const std::vector &indeces); + + /** + * @brief generates particles in the shape of a cuboid + * @param particles vector from container which contains the vector in which + * this cuboid is saved in + */ + void generate(std::vector &particles) override; + + /** + * @return particle ids + */ + [[nodiscard]] std::vector getIndeces() const; + + void setTargetIndeces(const std::vector &_indeces) { + SpdWrapper::get()->info("Setting indeces"); + + this->indeces = _indeces; + } +}; + +#endif // MEMBRANEGENERATOR_H diff --git a/src/defs/Particle.cpp b/src/defs/Particle.cpp index 88a8b540..507976c2 100644 --- a/src/defs/Particle.cpp +++ b/src/defs/Particle.cpp @@ -11,6 +11,8 @@ #include "utils/ArrayUtils.h" #include "utils/SpdWrapper.h" +int Particle::global_id_counter = 0; + Particle::Particle(int type_arg) { type = type_arg; // DEBUG_PRINT("Particle generated!"); @@ -128,5 +130,3 @@ std::ostream &operator<<(std::ostream &stream, const Particle &p) { stream << p.toString(); return stream; } - -int Particle::global_id_counter = 0; diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index b059f2da..13cae83b 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -13,10 +13,10 @@ #include "utils/SpdWrapper.h" struct IndexForceConfig { - std::vector indeces{}; + std::vector indeces{}; + std::vector ids{}; double ent_time{}; dvec3 force_values{}; - ivec3 domain{}; }; /** @@ -26,7 +26,6 @@ struct LinkedCellsConfig { ivec3 domain; // size of the dimensions double cutoff_radius; enum BoundaryType { Outflow, Reflective, Periodic } boundary_type; - IndexForceConfig index_force_config; struct BoundaryConfig { BoundaryType x_high; BoundaryType x_low; @@ -136,7 +135,7 @@ inline void printConfiguration(const Arguments& args) { if (std::holds_alternative(args.container_data)) { logger->info("Container Type: Linked Cells"); - const auto& [domain, cutoff_radius, boundary_type, idf, boundary_config] = + const auto& [domain, cutoff_radius, boundary_type, boundary_config] = std::get(args.container_data); logger->info("-- Domain: ({}, {}, {})", domain[0], domain[1], domain[2]); logger->info("-- Cutoff Radius: {}", cutoff_radius); diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 5f155d5f..56c5cf55 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -88,9 +88,9 @@ LinkedCellsContainer::LinkedCellsContainer( linked_cells_config.boundary_config.z_high, }; - - const auto &[ids, time, force_values, dims] = linked_cells_config.index_force_config; - index_force = IndexForce(ids, time, force_values); + // TODO + //const auto &[ids, time, force_values, dims] = linked_cells_config.index_force_config; + //index_force = IndexForce(ids, time, force_values); SpdWrapper::get()->info("cell dim: {}, {}, {}; cell count: {}, {}, {}", cell_dim[0], cell_dim[1], cell_dim[2], cell_count[0], diff --git a/src/io/CLArgumentParser.cpp b/src/io/CLArgumentParser.cpp index 0ff8d62d..4b355e82 100644 --- a/src/io/CLArgumentParser.cpp +++ b/src/io/CLArgumentParser.cpp @@ -15,6 +15,7 @@ std::tuple CLArgumentParser::parse( const int argc, char *argv[]) { + SpdWrapper::get()->info("Parsing arguments"); const option long_options[] = {{"help", no_argument, nullptr, 'h'}, {"file", required_argument, nullptr, 'f'}, {"step_size", required_argument, nullptr, 's'}, @@ -31,13 +32,14 @@ std::tuple CLArgumentParser::parse( while ((opt = getopt_long(argc, argv, "hf:s:l:c", long_options, &option_index)) != -1) { + SpdWrapper::get()->info("Parsing options"); try { if ((opt == 'f' || opt == 't' || opt == 'd' || opt == 's') && optarg == nullptr) { throw std::invalid_argument("invalid argument for option -" + std::string(1, static_cast(opt))); } - + SpdWrapper::get()->info("Parsing -{} opt, {} optind", (char)opt, option_index); switch (opt) { case 'h': printUsage("Display Help page, no execution", argv[0]); @@ -66,6 +68,7 @@ std::tuple CLArgumentParser::parse( exit(EXIT_FAILURE); } } + SpdWrapper::get()->info("Parsing"); try { validateInputFile(input_file); @@ -78,12 +81,13 @@ std::tuple CLArgumentParser::parse( void CLArgumentParser::validateInputFile( const std::filesystem::path &file_path) { + SpdWrapper::get()->info("Validating input file"); if (!exists(file_path) || is_directory(file_path)) { printUsage("File does not exist", file_path); throw std::invalid_argument("Input file '" + std::string(file_path) + "' does not exist or is a directory"); } - + SpdWrapper::get()->info("Check if empty"); if (std::ifstream iss(file_path); iss.peek() == std::ifstream::traits_type::eof()) { throw std::invalid_argument("Input file '" + std::string(file_path) + diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 1a449928..32ffa17d 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -80,18 +80,20 @@ void XmlReader::read(std::vector& particles, } if (auto& index_force = metadata.force(); index_force.IndexForce().present()) { - std::vector indices{}; + SpdWrapper::get()->info("Building index force"); + std::vector indeces{}; for (auto& i : index_force.IndexForce()->index()) { - indices.push_back(unwrapVec(i, "index")); + indeces.push_back(unwrapVec(i, "index")); } - simulation_parameters.index_force_configs.emplace_back(IndexForceConfig{ - indices, + SpdWrapper::get()->info("indeces[0] {}", indeces[0][0]); + IndexForceConfig index_force_config{ + indeces, + {}, index_force.IndexForce()->time(), unwrapVec( index_force.IndexForce()->force_values(), "force_values"), - unwrapVec( - index_force.IndexForce()->dimensions(), "dimensions"), - }); + }; + simulation_parameters.index_force_configs.push_back(index_force_config); } if (metadata.checkpoint().present()) { loadCheckpoint(metadata.checkpoint().get(), particles); @@ -131,6 +133,7 @@ void XmlReader::read(std::vector& particles, if (config->cuboids() != nullptr) { for (const auto& cubes : config->cuboids()->cuboid()) { + SpdWrapper::get()->info("Generating cuboid"); const auto& _corner = cubes.corner(); const auto& _dimensions = cubes.dimensions(); const auto& _velocity = cubes.velocity(); @@ -147,12 +150,15 @@ void XmlReader::read(std::vector& particles, } else { mv = cubes.mv(); } - - CuboidGenerator cg(corner, dimensions, cubes.h(), cubes.mass(), - velocity, mv, cubes.epsilon(), cubes.sigma(), - cubes.type(), twoD); - + if (simulation_parameters.index_force_configs[0].indeces.empty()) { + throw std::runtime_error("Index force configuration indices are not initialized."); + } + CuboidGenerator cg( + corner, dimensions, cubes.h(), cubes.mass(), velocity, mv, + cubes.epsilon(), cubes.sigma(), cubes.type(), twoD, + simulation_parameters.index_force_configs[0].indeces); cg.generate(particles); + simulation_parameters.index_force_configs[0].ids = cg.getIndeces(); } } diff --git a/tests/ThermostatTest.cpp b/tests/ThermostatTest.cpp index f01c77f5..b2fb7fa4 100644 --- a/tests/ThermostatTest.cpp +++ b/tests/ThermostatTest.cpp @@ -66,8 +66,10 @@ TEST(Thermostat, holding) { } } + std::vector> index_forces; + VerletIntegrator verlet_integrator(interactive_forces, singular_forces, - arguments.delta_t); + index_forces, arguments.delta_t); std::unique_ptr thermostat; if (arguments.use_thermostat) { @@ -147,9 +149,10 @@ TEST(Thermostat, cooling) { SpdWrapper::get()->error("Unrecognized singular force"); } } + std::vector> index_forces; VerletIntegrator verlet_integrator(interactive_forces, singular_forces, - arguments.delta_t); + index_forces, arguments.delta_t); std::unique_ptr thermostat; if (arguments.use_thermostat) { @@ -222,8 +225,10 @@ TEST(Thermostat, heating) { } } + std::vector> index_forces; + VerletIntegrator verlet_integrator(interactive_forces, singular_forces, - arguments.delta_t); + index_forces, arguments.delta_t); std::unique_ptr thermostat; if (arguments.use_thermostat) { @@ -298,9 +303,10 @@ TEST(Thermostat, gradual) { } } - VerletIntegrator verlet_integrator(interactive_forces, singular_forces, - arguments.delta_t); + std::vector> index_forces; + VerletIntegrator verlet_integrator(interactive_forces, singular_forces, + index_forces, arguments.delta_t); std::unique_ptr thermostat; if (arguments.use_thermostat) { thermostat = std::make_unique(arguments.thermostat_config); diff --git a/tests/VerletIntegratorTest.cpp b/tests/VerletIntegratorTest.cpp index bd796f69..e8611093 100644 --- a/tests/VerletIntegratorTest.cpp +++ b/tests/VerletIntegratorTest.cpp @@ -18,7 +18,10 @@ TEST(VerletIntegrator, step1) { std::vector> interactive_forces; interactive_forces.push_back(std::make_unique()); std::vector> singular_forces; - VerletIntegrator integrator(interactive_forces, singular_forces, 0.01f); + std::vector> index_forces; + + VerletIntegrator integrator(interactive_forces, singular_forces, index_forces, + 0.01f); p.setF({0, 1, 0}); container.addParticle(p); @@ -44,7 +47,10 @@ TEST(VerletIntegrator, step2) { std::vector> interactive_forces; interactive_forces.push_back(std::make_unique()); std::vector> singular_forces; - VerletIntegrator integrator(interactive_forces, singular_forces, 0.01f); + std::vector> index_forces; + + VerletIntegrator integrator(interactive_forces, singular_forces, index_forces, + 0.01f); p.setF({0, 1, 0}); container.addParticle(p); From 323203793bfeef497b02c13fe4808ec2e7b945d5 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 23 Jan 2025 16:42:11 +0100 Subject: [PATCH 038/136] it finally compiled --- input/input.xsd | 22 ++ input/week51.xml | 8 +- src/io/file/in/xml/XmlReader.cpp | 40 ++- src/io/file/in/xml/input.cxx | 582 ++++++++++++++++++++++++++++--- src/io/file/in/xml/input.hxx | 243 ++++++++++++- 5 files changed, 813 insertions(+), 82 deletions(-) diff --git a/input/input.xsd b/input/input.xsd index cd047808..8664a195 100644 --- a/input/input.xsd +++ b/input/input.xsd @@ -22,6 +22,13 @@ + + + + + + + @@ -52,6 +59,21 @@ + + + + + + + + + + + + + + + diff --git a/input/week51.xml b/input/week51.xml index b3eee9e4..4ad85de7 100644 --- a/input/week51.xml +++ b/input/week51.xml @@ -56,8 +56,8 @@ 500 false - - + + 0 0 @@ -79,6 +79,6 @@ 1.0 1.0 0.0 - - + + diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 32ffa17d..eca7ce87 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -8,6 +8,7 @@ #include "debug/debug_print.h" #include "defs/Generators/CuboidGenerator.h" +#include "defs/Generators/MembraneGenerator.h" #include "defs/Generators/SpheroidGenerator.h" #include "defs/types.h" #include "forces/Gravity.h" @@ -150,15 +151,40 @@ void XmlReader::read(std::vector& particles, } else { mv = cubes.mv(); } - if (simulation_parameters.index_force_configs[0].indeces.empty()) { - throw std::runtime_error("Index force configuration indices are not initialized."); + + CuboidGenerator cg(corner, dimensions, cubes.h(), cubes.mass(), + velocity, mv, cubes.epsilon(), cubes.sigma(), + cubes.type(), twoD); + cg.generate(particles); + } + } + + if (config->membranes() != nullptr) { + for (const auto& membranes : config->membranes()->membrane()) { + SpdWrapper::get()->info("Generating membranes"); + const auto& _corner = membranes.corner(); + const auto& _dimensions = membranes.dimensions(); + const auto& _velocity = membranes.velocity(); + dvec3 corner = unwrapVec(_corner, "corner"); + ivec3 dimensions = + unwrapVec(_dimensions, "dimensions"); + dvec3 velocity = + unwrapVec(_velocity, "velocity"); + double mv; + if (config->thermostat().present() && + velocity == dvec3{0.0, 0.0, 0.0}) { + mv = std::sqrt(simulation_parameters.thermostat_config.T_init / + membranes.mass()); + } else { + mv = membranes.mv(); } - CuboidGenerator cg( - corner, dimensions, cubes.h(), cubes.mass(), velocity, mv, - cubes.epsilon(), cubes.sigma(), cubes.type(), twoD, + MembraneGenerator mg( + corner, dimensions, membranes.h(), membranes.mass(), velocity, mv, + membranes.epsilon(), membranes.sigma(), membranes.type(), twoD, simulation_parameters.index_force_configs[0].indeces); - cg.generate(particles); - simulation_parameters.index_force_configs[0].ids = cg.getIndeces(); + mg.generate(particles); + std::vector ids = mg.getIndeces(); + simulation_parameters.index_force_configs[0].ids = ids; } } diff --git a/src/io/file/in/xml/input.cxx b/src/io/file/in/xml/input.cxx index 25911dc9..3bb7e860 100644 --- a/src/io/file/in/xml/input.cxx +++ b/src/io/file/in/xml/input.cxx @@ -204,6 +204,101 @@ cuboidType::mv_type& cuboidType::mv() { return this->mv_.get(); } void cuboidType::mv(const mv_type& x) { this->mv_.set(x); } +// membraneType +// + +const membraneType::velocity_type& membraneType::velocity() const { + return this->velocity_.get(); +} + +membraneType::velocity_type& membraneType::velocity() { + return this->velocity_.get(); +} + +void membraneType::velocity(const velocity_type& x) { this->velocity_.set(x); } + +void membraneType::velocity(::std::auto_ptr x) { + this->velocity_.set(x); +} + +const membraneType::corner_type& membraneType::corner() const { + return this->corner_.get(); +} + +membraneType::corner_type& membraneType::corner() { + return this->corner_.get(); +} + +void membraneType::corner(const corner_type& x) { this->corner_.set(x); } + +void membraneType::corner(::std::auto_ptr x) { + this->corner_.set(x); +} + +const membraneType::dimensions_type& membraneType::dimensions() const { + return this->dimensions_.get(); +} + +membraneType::dimensions_type& membraneType::dimensions() { + return this->dimensions_.get(); +} + +void membraneType::dimensions(const dimensions_type& x) { + this->dimensions_.set(x); +} + +void membraneType::dimensions(::std::auto_ptr x) { + this->dimensions_.set(x); +} + +const membraneType::type_type& membraneType::type() const { + return this->type_.get(); +} + +membraneType::type_type& membraneType::type() { return this->type_.get(); } + +void membraneType::type(const type_type& x) { this->type_.set(x); } + +const membraneType::h_type& membraneType::h() const { return this->h_.get(); } + +membraneType::h_type& membraneType::h() { return this->h_.get(); } + +void membraneType::h(const h_type& x) { this->h_.set(x); } + +const membraneType::mass_type& membraneType::mass() const { + return this->mass_.get(); +} + +membraneType::mass_type& membraneType::mass() { return this->mass_.get(); } + +void membraneType::mass(const mass_type& x) { this->mass_.set(x); } + +const membraneType::epsilon_type& membraneType::epsilon() const { + return this->epsilon_.get(); +} + +membraneType::epsilon_type& membraneType::epsilon() { + return this->epsilon_.get(); +} + +void membraneType::epsilon(const epsilon_type& x) { this->epsilon_.set(x); } + +const membraneType::sigma_type& membraneType::sigma() const { + return this->sigma_.get(); +} + +membraneType::sigma_type& membraneType::sigma() { return this->sigma_.get(); } + +void membraneType::sigma(const sigma_type& x) { this->sigma_.set(x); } + +const membraneType::mv_type& membraneType::mv() const { + return this->mv_.get(); +} + +membraneType::mv_type& membraneType::mv() { return this->mv_.get(); } + +void membraneType::mv(const mv_type& x) { this->mv_.set(x); } + // spheroidType // @@ -740,22 +835,6 @@ void IndexForceType::force_values(::std::auto_ptr x) { this->force_values_.set(x); } -const IndexForceType::dimensions_type& IndexForceType::dimensions() const { - return this->dimensions_.get(); -} - -IndexForceType::dimensions_type& IndexForceType::dimensions() { - return this->dimensions_.get(); -} - -void IndexForceType::dimensions(const dimensions_type& x) { - this->dimensions_.set(x); -} - -void IndexForceType::dimensions(::std::auto_ptr x) { - this->dimensions_.set(x); -} - // ThermostatType // @@ -858,6 +937,24 @@ void simulation::spheroids(::std::auto_ptr x) { this->spheroids_.set(x); } +const simulation::membranes_optional& simulation::membranes() const { + return this->membranes_; +} + +simulation::membranes_optional& simulation::membranes() { + return this->membranes_; +} + +void simulation::membranes(const membranes_type& x) { this->membranes_.set(x); } + +void simulation::membranes(const membranes_optional& x) { + this->membranes_ = x; +} + +void simulation::membranes(::std::auto_ptr x) { + this->membranes_.set(x); +} + const simulation::thermostat_optional& simulation::thermostat() const { return this->thermostat_; } @@ -900,6 +997,17 @@ spheroids::spheroid_sequence& spheroids::spheroid() { return this->spheroid_; } void spheroids::spheroid(const spheroid_sequence& s) { this->spheroid_ = s; } +// membranes +// + +const membranes::membrane_sequence& membranes::membrane() const { + return this->membrane_; +} + +membranes::membrane_sequence& membranes::membrane() { return this->membrane_; } + +void membranes::membrane(const membrane_sequence& s) { this->membrane_ = s; } + #include // MetadataType @@ -1290,6 +1398,232 @@ cuboidType& cuboidType::operator=(const cuboidType& x) { cuboidType::~cuboidType() {} +// membraneType +// + +membraneType::membraneType(const velocity_type& velocity, + const corner_type& corner, + const dimensions_type& dimensions, + const type_type& type, const h_type& h, + const mass_type& mass, const epsilon_type& epsilon, + const sigma_type& sigma, const mv_type& mv) + : ::xml_schema::type(), + velocity_(velocity, this), + corner_(corner, this), + dimensions_(dimensions, this), + type_(type, this), + h_(h, this), + mass_(mass, this), + epsilon_(epsilon, this), + sigma_(sigma, this), + mv_(mv, this) {} + +membraneType::membraneType(::std::auto_ptr velocity, + ::std::auto_ptr corner, + ::std::auto_ptr dimensions, + const type_type& type, const h_type& h, + const mass_type& mass, const epsilon_type& epsilon, + const sigma_type& sigma, const mv_type& mv) + : ::xml_schema::type(), + velocity_(velocity, this), + corner_(corner, this), + dimensions_(dimensions, this), + type_(type, this), + h_(h, this), + mass_(mass, this), + epsilon_(epsilon, this), + sigma_(sigma, this), + mv_(mv, this) {} + +membraneType::membraneType(const membraneType& x, ::xml_schema::flags f, + ::xml_schema::container* c) + : ::xml_schema::type(x, f, c), + velocity_(x.velocity_, f, this), + corner_(x.corner_, f, this), + dimensions_(x.dimensions_, f, this), + type_(x.type_, f, this), + h_(x.h_, f, this), + mass_(x.mass_, f, this), + epsilon_(x.epsilon_, f, this), + sigma_(x.sigma_, f, this), + mv_(x.mv_, f, this) {} + +membraneType::membraneType(const ::xercesc::DOMElement& e, + ::xml_schema::flags f, ::xml_schema::container* c) + : ::xml_schema::type(e, f | ::xml_schema::flags::base, c), + velocity_(this), + corner_(this), + dimensions_(this), + type_(this), + h_(this), + mass_(this), + epsilon_(this), + sigma_(this), + mv_(this) { + if ((f & ::xml_schema::flags::base) == 0) { + ::xsd::cxx::xml::dom::parser p(e, true, false, false); + this->parse(p, f); + } +} + +void membraneType::parse(::xsd::cxx::xml::dom::parser& p, + ::xml_schema::flags f) { + for (; p.more_content(); p.next_content(false)) { + const ::xercesc::DOMElement& i(p.cur_element()); + const ::xsd::cxx::xml::qualified_name n( + ::xsd::cxx::xml::dom::name(i)); + + // velocity + // + if (n.name() == "velocity" && n.namespace_().empty()) { + ::std::auto_ptr r(velocity_traits::create(i, f, this)); + + if (!velocity_.present()) { + this->velocity_.set(r); + continue; + } + } + + // corner + // + if (n.name() == "corner" && n.namespace_().empty()) { + ::std::auto_ptr r(corner_traits::create(i, f, this)); + + if (!corner_.present()) { + this->corner_.set(r); + continue; + } + } + + // dimensions + // + if (n.name() == "dimensions" && n.namespace_().empty()) { + ::std::auto_ptr r(dimensions_traits::create(i, f, this)); + + if (!dimensions_.present()) { + this->dimensions_.set(r); + continue; + } + } + + // type + // + if (n.name() == "type" && n.namespace_().empty()) { + if (!type_.present()) { + this->type_.set(type_traits::create(i, f, this)); + continue; + } + } + + // h + // + if (n.name() == "h" && n.namespace_().empty()) { + if (!h_.present()) { + this->h_.set(h_traits::create(i, f, this)); + continue; + } + } + + // mass + // + if (n.name() == "mass" && n.namespace_().empty()) { + if (!mass_.present()) { + this->mass_.set(mass_traits::create(i, f, this)); + continue; + } + } + + // epsilon + // + if (n.name() == "epsilon" && n.namespace_().empty()) { + if (!epsilon_.present()) { + this->epsilon_.set(epsilon_traits::create(i, f, this)); + continue; + } + } + + // sigma + // + if (n.name() == "sigma" && n.namespace_().empty()) { + if (!sigma_.present()) { + this->sigma_.set(sigma_traits::create(i, f, this)); + continue; + } + } + + // mv + // + if (n.name() == "mv" && n.namespace_().empty()) { + if (!mv_.present()) { + this->mv_.set(mv_traits::create(i, f, this)); + continue; + } + } + + break; + } + + if (!velocity_.present()) { + throw ::xsd::cxx::tree::expected_element("velocity", ""); + } + + if (!corner_.present()) { + throw ::xsd::cxx::tree::expected_element("corner", ""); + } + + if (!dimensions_.present()) { + throw ::xsd::cxx::tree::expected_element("dimensions", ""); + } + + if (!type_.present()) { + throw ::xsd::cxx::tree::expected_element("type", ""); + } + + if (!h_.present()) { + throw ::xsd::cxx::tree::expected_element("h", ""); + } + + if (!mass_.present()) { + throw ::xsd::cxx::tree::expected_element("mass", ""); + } + + if (!epsilon_.present()) { + throw ::xsd::cxx::tree::expected_element("epsilon", ""); + } + + if (!sigma_.present()) { + throw ::xsd::cxx::tree::expected_element("sigma", ""); + } + + if (!mv_.present()) { + throw ::xsd::cxx::tree::expected_element("mv", ""); + } +} + +membraneType* membraneType::_clone(::xml_schema::flags f, + ::xml_schema::container* c) const { + return new class membraneType(*this, f, c); +} + +membraneType& membraneType::operator=(const membraneType& x) { + if (this != &x) { + static_cast< ::xml_schema::type&>(*this) = x; + this->velocity_ = x.velocity_; + this->corner_ = x.corner_; + this->dimensions_ = x.dimensions_; + this->type_ = x.type_; + this->h_ = x.h_; + this->mass_ = x.mass_; + this->epsilon_ = x.epsilon_; + this->sigma_ = x.sigma_; + this->mv_ = x.mv_; + } + + return *this; +} + +membraneType::~membraneType() {} + // spheroidType // @@ -2500,30 +2834,25 @@ HarmonicForceType::~HarmonicForceType() {} // IndexForceType::IndexForceType(const time_type& time, - const force_values_type& force_values, - const dimensions_type& dimensions) + const force_values_type& force_values) : ::xml_schema::type(), index_(this), time_(time, this), - force_values_(force_values, this), - dimensions_(dimensions, this) {} + force_values_(force_values, this) {} IndexForceType::IndexForceType(const time_type& time, - ::std::auto_ptr force_values, - ::std::auto_ptr dimensions) + ::std::auto_ptr force_values) : ::xml_schema::type(), index_(this), time_(time, this), - force_values_(force_values, this), - dimensions_(dimensions, this) {} + force_values_(force_values, this) {} IndexForceType::IndexForceType(const IndexForceType& x, ::xml_schema::flags f, ::xml_schema::container* c) : ::xml_schema::type(x, f, c), index_(x.index_, f, this), time_(x.time_, f, this), - force_values_(x.force_values_, f, this), - dimensions_(x.dimensions_, f, this) {} + force_values_(x.force_values_, f, this) {} IndexForceType::IndexForceType(const ::xercesc::DOMElement& e, ::xml_schema::flags f, @@ -2531,8 +2860,7 @@ IndexForceType::IndexForceType(const ::xercesc::DOMElement& e, : ::xml_schema::type(e, f | ::xml_schema::flags::base, c), index_(this), time_(this), - force_values_(this), - dimensions_(this) { + force_values_(this) { if ((f & ::xml_schema::flags::base) == 0) { ::xsd::cxx::xml::dom::parser p(e, true, false, false); this->parse(p, f); @@ -2576,17 +2904,6 @@ void IndexForceType::parse(::xsd::cxx::xml::dom::parser& p, } } - // dimensions - // - if (n.name() == "dimensions" && n.namespace_().empty()) { - ::std::auto_ptr r(dimensions_traits::create(i, f, this)); - - if (!dimensions_.present()) { - this->dimensions_.set(r); - continue; - } - } - break; } @@ -2597,10 +2914,6 @@ void IndexForceType::parse(::xsd::cxx::xml::dom::parser& p, if (!force_values_.present()) { throw ::xsd::cxx::tree::expected_element("force_values", ""); } - - if (!dimensions_.present()) { - throw ::xsd::cxx::tree::expected_element("dimensions", ""); - } } IndexForceType* IndexForceType::_clone(::xml_schema::flags f, @@ -2614,7 +2927,6 @@ IndexForceType& IndexForceType::operator=(const IndexForceType& x) { this->index_ = x.index_; this->time_ = x.time_; this->force_values_ = x.force_values_; - this->dimensions_ = x.dimensions_; } return *this; @@ -2737,6 +3049,7 @@ simulation::simulation(const metadata_type& metadata) metadata_(metadata, this), cuboids_(this), spheroids_(this), + membranes_(this), thermostat_(this) {} simulation::simulation(::std::auto_ptr metadata) @@ -2744,6 +3057,7 @@ simulation::simulation(::std::auto_ptr metadata) metadata_(metadata, this), cuboids_(this), spheroids_(this), + membranes_(this), thermostat_(this) {} simulation::simulation(const simulation& x, ::xml_schema::flags f, @@ -2752,6 +3066,7 @@ simulation::simulation(const simulation& x, ::xml_schema::flags f, metadata_(x.metadata_, f, this), cuboids_(x.cuboids_, f, this), spheroids_(x.spheroids_, f, this), + membranes_(x.membranes_, f, this), thermostat_(x.thermostat_, f, this) {} simulation::simulation(const ::xercesc::DOMElement& e, ::xml_schema::flags f, @@ -2760,6 +3075,7 @@ simulation::simulation(const ::xercesc::DOMElement& e, ::xml_schema::flags f, metadata_(this), cuboids_(this), spheroids_(this), + membranes_(this), thermostat_(this) { if ((f & ::xml_schema::flags::base) == 0) { ::xsd::cxx::xml::dom::parser p(e, true, false, false); @@ -2807,6 +3123,17 @@ void simulation::parse(::xsd::cxx::xml::dom::parser& p, } } + // membranes + // + if (n.name() == "membranes" && n.namespace_().empty()) { + ::std::auto_ptr r(membranes_traits::create(i, f, this)); + + if (!this->membranes_) { + this->membranes_.set(r); + continue; + } + } + // thermostat // if (n.name() == "thermostat" && n.namespace_().empty()) { @@ -2837,6 +3164,7 @@ simulation& simulation::operator=(const simulation& x) { this->metadata_ = x.metadata_; this->cuboids_ = x.cuboids_; this->spheroids_ = x.spheroids_; + this->membranes_ = x.membranes_; this->thermostat_ = x.thermostat_; } @@ -2953,6 +3281,60 @@ spheroids& spheroids::operator=(const spheroids& x) { spheroids::~spheroids() {} +// membranes +// + +membranes::membranes() : ::xml_schema::type(), membrane_(this) {} + +membranes::membranes(const membranes& x, ::xml_schema::flags f, + ::xml_schema::container* c) + : ::xml_schema::type(x, f, c), membrane_(x.membrane_, f, this) {} + +membranes::membranes(const ::xercesc::DOMElement& e, ::xml_schema::flags f, + ::xml_schema::container* c) + : ::xml_schema::type(e, f | ::xml_schema::flags::base, c), membrane_(this) { + if ((f & ::xml_schema::flags::base) == 0) { + ::xsd::cxx::xml::dom::parser p(e, true, false, false); + this->parse(p, f); + } +} + +void membranes::parse(::xsd::cxx::xml::dom::parser& p, + ::xml_schema::flags f) { + for (; p.more_content(); p.next_content(false)) { + const ::xercesc::DOMElement& i(p.cur_element()); + const ::xsd::cxx::xml::qualified_name n( + ::xsd::cxx::xml::dom::name(i)); + + // membrane + // + if (n.name() == "membrane" && n.namespace_().empty()) { + ::std::auto_ptr r(membrane_traits::create(i, f, this)); + + this->membrane_.push_back(r); + continue; + } + + break; + } +} + +membranes* membranes::_clone(::xml_schema::flags f, + ::xml_schema::container* c) const { + return new class membranes(*this, f, c); +} + +membranes& membranes::operator=(const membranes& x) { + if (this != &x) { + static_cast< ::xml_schema::type&>(*this) = x; + this->membrane_ = x.membrane_; + } + + return *this; +} + +membranes::~membranes() {} + #include #include #include @@ -3404,6 +3786,85 @@ void operator<<(::xercesc::DOMElement& e, const cuboidType& i) { } } +void operator<<(::xercesc::DOMElement& e, const membraneType& i) { + e << static_cast(i); + + // velocity + // + { + ::xercesc::DOMElement& s( + ::xsd::cxx::xml::dom::create_element("velocity", e)); + + s << i.velocity(); + } + + // corner + // + { + ::xercesc::DOMElement& s(::xsd::cxx::xml::dom::create_element("corner", e)); + + s << i.corner(); + } + + // dimensions + // + { + ::xercesc::DOMElement& s( + ::xsd::cxx::xml::dom::create_element("dimensions", e)); + + s << i.dimensions(); + } + + // type + // + { + ::xercesc::DOMElement& s(::xsd::cxx::xml::dom::create_element("type", e)); + + s << i.type(); + } + + // h + // + { + ::xercesc::DOMElement& s(::xsd::cxx::xml::dom::create_element("h", e)); + + s << ::xml_schema::as_decimal(i.h()); + } + + // mass + // + { + ::xercesc::DOMElement& s(::xsd::cxx::xml::dom::create_element("mass", e)); + + s << ::xml_schema::as_decimal(i.mass()); + } + + // epsilon + // + { + ::xercesc::DOMElement& s( + ::xsd::cxx::xml::dom::create_element("epsilon", e)); + + s << ::xml_schema::as_decimal(i.epsilon()); + } + + // sigma + // + { + ::xercesc::DOMElement& s(::xsd::cxx::xml::dom::create_element("sigma", e)); + + s << ::xml_schema::as_decimal(i.sigma()); + } + + // mv + // + { + ::xercesc::DOMElement& s(::xsd::cxx::xml::dom::create_element("mv", e)); + + s << ::xml_schema::as_decimal(i.mv()); + } +} + void operator<<(::xercesc::DOMElement& e, const spheroidType& i) { e << static_cast(i); @@ -3807,15 +4268,6 @@ void operator<<(::xercesc::DOMElement& e, const IndexForceType& i) { s << i.force_values(); } - - // dimensions - // - { - ::xercesc::DOMElement& s( - ::xsd::cxx::xml::dom::create_element("dimensions", e)); - - s << i.dimensions(); - } } void operator<<(::xercesc::DOMElement& e, const ThermostatType& i) { @@ -3886,6 +4338,15 @@ void operator<<(::xercesc::DOMElement& e, const simulation& i) { s << *i.spheroids(); } + // membranes + // + if (i.membranes()) { + ::xercesc::DOMElement& s( + ::xsd::cxx::xml::dom::create_element("membranes", e)); + + s << *i.membranes(); + } + // thermostat // if (i.thermostat()) { @@ -3925,6 +4386,21 @@ void operator<<(::xercesc::DOMElement& e, const spheroids& i) { } } +void operator<<(::xercesc::DOMElement& e, const membranes& i) { + e << static_cast(i); + + // membrane + // + for (membranes::membrane_const_iterator b(i.membrane().begin()), + n(i.membrane().end()); + b != n; ++b) { + ::xercesc::DOMElement& s( + ::xsd::cxx::xml::dom::create_element("membrane", e)); + + s << *b; + } +} + #include // Begin epilogue. diff --git a/src/io/file/in/xml/input.hxx b/src/io/file/in/xml/input.hxx index 84e3bbd9..78a5e0f2 100644 --- a/src/io/file/in/xml/input.hxx +++ b/src/io/file/in/xml/input.hxx @@ -242,6 +242,7 @@ const XMLCh* const tree_node_key = ::xsd::cxx::tree::user_data_keys::node; // class MetadataType; class cuboidType; +class membraneType; class spheroidType; class Dvec3Type; class Ivec3Type; @@ -260,6 +261,7 @@ class ThermostatType; class simulation; class cuboids; class spheroids; +class membranes; #include // std::binary_search #include // std::numeric_limits @@ -545,6 +547,164 @@ class cuboidType : public ::xml_schema::type { ::xsd::cxx::tree::one mv_; }; +class membraneType : public ::xml_schema::type { + public: + // velocity + // + typedef ::Dvec3Type velocity_type; + typedef ::xsd::cxx::tree::traits velocity_traits; + + const velocity_type& velocity() const; + + velocity_type& velocity(); + + void velocity(const velocity_type& x); + + void velocity(::std::auto_ptr p); + + // corner + // + typedef ::Dvec3Type corner_type; + typedef ::xsd::cxx::tree::traits corner_traits; + + const corner_type& corner() const; + + corner_type& corner(); + + void corner(const corner_type& x); + + void corner(::std::auto_ptr p); + + // dimensions + // + typedef ::Ivec3Type dimensions_type; + typedef ::xsd::cxx::tree::traits dimensions_traits; + + const dimensions_type& dimensions() const; + + dimensions_type& dimensions(); + + void dimensions(const dimensions_type& x); + + void dimensions(::std::auto_ptr p); + + // type + // + typedef ::xml_schema::int_ type_type; + typedef ::xsd::cxx::tree::traits type_traits; + + const type_type& type() const; + + type_type& type(); + + void type(const type_type& x); + + // h + // + typedef ::xml_schema::decimal h_type; + typedef ::xsd::cxx::tree::traits + h_traits; + + const h_type& h() const; + + h_type& h(); + + void h(const h_type& x); + + // mass + // + typedef ::xml_schema::decimal mass_type; + typedef ::xsd::cxx::tree::traits + mass_traits; + + const mass_type& mass() const; + + mass_type& mass(); + + void mass(const mass_type& x); + + // epsilon + // + typedef ::xml_schema::decimal epsilon_type; + typedef ::xsd::cxx::tree::traits + epsilon_traits; + + const epsilon_type& epsilon() const; + + epsilon_type& epsilon(); + + void epsilon(const epsilon_type& x); + + // sigma + // + typedef ::xml_schema::decimal sigma_type; + typedef ::xsd::cxx::tree::traits + sigma_traits; + + const sigma_type& sigma() const; + + sigma_type& sigma(); + + void sigma(const sigma_type& x); + + // mv + // + typedef ::xml_schema::decimal mv_type; + typedef ::xsd::cxx::tree::traits + mv_traits; + + const mv_type& mv() const; + + mv_type& mv(); + + void mv(const mv_type& x); + + // Constructors. + // + membraneType(const velocity_type&, const corner_type&, const dimensions_type&, + const type_type&, const h_type&, const mass_type&, + const epsilon_type&, const sigma_type&, const mv_type&); + + membraneType(::std::auto_ptr, ::std::auto_ptr, + ::std::auto_ptr, const type_type&, + const h_type&, const mass_type&, const epsilon_type&, + const sigma_type&, const mv_type&); + + membraneType(const ::xercesc::DOMElement& e, ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + membraneType(const membraneType& x, ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + virtual membraneType* _clone(::xml_schema::flags f = 0, + ::xml_schema::container* c = 0) const; + + membraneType& operator=(const membraneType& x); + + virtual ~membraneType(); + + // Implementation. + // + protected: + void parse(::xsd::cxx::xml::dom::parser&, ::xml_schema::flags); + + protected: + ::xsd::cxx::tree::one velocity_; + ::xsd::cxx::tree::one corner_; + ::xsd::cxx::tree::one dimensions_; + ::xsd::cxx::tree::one type_; + ::xsd::cxx::tree::one h_; + ::xsd::cxx::tree::one mass_; + ::xsd::cxx::tree::one epsilon_; + ::xsd::cxx::tree::one sigma_; + ::xsd::cxx::tree::one mv_; +}; + class spheroidType : public ::xml_schema::type { public: // velocity @@ -1489,26 +1649,11 @@ class IndexForceType : public ::xml_schema::type { void force_values(::std::auto_ptr p); - // dimensions - // - typedef ::Ivec3Type dimensions_type; - typedef ::xsd::cxx::tree::traits dimensions_traits; - - const dimensions_type& dimensions() const; - - dimensions_type& dimensions(); - - void dimensions(const dimensions_type& x); - - void dimensions(::std::auto_ptr p); - // Constructors. // - IndexForceType(const time_type&, const force_values_type&, - const dimensions_type&); + IndexForceType(const time_type&, const force_values_type&); - IndexForceType(const time_type&, ::std::auto_ptr, - ::std::auto_ptr); + IndexForceType(const time_type&, ::std::auto_ptr); IndexForceType(const ::xercesc::DOMElement& e, ::xml_schema::flags f = 0, ::xml_schema::container* c = 0); @@ -1532,7 +1677,6 @@ class IndexForceType : public ::xml_schema::type { index_sequence index_; ::xsd::cxx::tree::one time_; ::xsd::cxx::tree::one force_values_; - ::xsd::cxx::tree::one dimensions_; }; class ThermostatType : public ::xml_schema::type { @@ -1669,6 +1813,22 @@ class simulation : public ::xml_schema::type { void spheroids(::std::auto_ptr p); + // membranes + // + typedef ::membranes membranes_type; + typedef ::xsd::cxx::tree::optional membranes_optional; + typedef ::xsd::cxx::tree::traits membranes_traits; + + const membranes_optional& membranes() const; + + membranes_optional& membranes(); + + void membranes(const membranes_type& x); + + void membranes(const membranes_optional& x); + + void membranes(::std::auto_ptr p); + // thermostat // typedef ::ThermostatType thermostat_type; @@ -1713,6 +1873,7 @@ class simulation : public ::xml_schema::type { ::xsd::cxx::tree::one metadata_; cuboids_optional cuboids_; spheroids_optional spheroids_; + membranes_optional membranes_; thermostat_optional thermostat_; }; @@ -1800,6 +1961,48 @@ class spheroids : public ::xml_schema::type { spheroid_sequence spheroid_; }; +class membranes : public ::xml_schema::type { + public: + // membrane + // + typedef ::membraneType membrane_type; + typedef ::xsd::cxx::tree::sequence membrane_sequence; + typedef membrane_sequence::iterator membrane_iterator; + typedef membrane_sequence::const_iterator membrane_const_iterator; + typedef ::xsd::cxx::tree::traits membrane_traits; + + const membrane_sequence& membrane() const; + + membrane_sequence& membrane(); + + void membrane(const membrane_sequence& s); + + // Constructors. + // + membranes(); + + membranes(const ::xercesc::DOMElement& e, ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + membranes(const membranes& x, ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + virtual membranes* _clone(::xml_schema::flags f = 0, + ::xml_schema::container* c = 0) const; + + membranes& operator=(const membranes& x); + + virtual ~membranes(); + + // Implementation. + // + protected: + void parse(::xsd::cxx::xml::dom::parser&, ::xml_schema::flags); + + protected: + membrane_sequence membrane_; +}; + #include #include #include @@ -1947,6 +2150,8 @@ void operator<<(::xercesc::DOMElement&, const MetadataType&); void operator<<(::xercesc::DOMElement&, const cuboidType&); +void operator<<(::xercesc::DOMElement&, const membraneType&); + void operator<<(::xercesc::DOMElement&, const spheroidType&); void operator<<(::xercesc::DOMElement&, const Dvec3Type&); @@ -1995,6 +2200,8 @@ void operator<<(::xercesc::DOMElement&, const cuboids&); void operator<<(::xercesc::DOMElement&, const spheroids&); +void operator<<(::xercesc::DOMElement&, const membranes&); + #include // Begin epilogue. From 9d3a1e6042cb5287cdf512ffb3d71d67fe8a1a83 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 23 Jan 2025 18:28:57 +0100 Subject: [PATCH 039/136] running but wrong results --- input/week51.xml | 19 ++++++++++++------- src/MolSim.cpp | 6 ++++++ src/calc/VerletIntegrator.cpp | 3 +-- src/defs/Generators/MembraneGenerator.cpp | 8 ++++++++ src/defs/Particle.cpp | 3 ++- src/defs/containers/LinkedCellsContainer.cpp | 15 +++++++++------ src/forces/HarmonicForce.cpp | 2 ++ src/forces/IndexForce.cpp | 7 ++++--- tests/MembraneTest.cpp | 8 ++++---- 9 files changed, 48 insertions(+), 23 deletions(-) diff --git a/input/week51.xml b/input/week51.xml index 4ad85de7..96cb10c8 100644 --- a/input/week51.xml +++ b/input/week51.xml @@ -40,15 +40,20 @@ - 14 - 14 - 1 + 17 + 24 + 0 - + + 17 + 25 + 0 + + - 1 - 1 - 1 + 0 + 0 + 0.8 diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 6d4cf530..5aa102eb 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -6,6 +6,7 @@ #include "defs/containers/DirectSumContainer.h" #include "defs/containers/LinkedCellsContainer.h" #include "forces/Gravity.h" +#include "forces/HarmonicForce.h" #include "forces/IndexForce.h" #include "forces/LennardJones.h" #include "forces/SingularGravity.h" @@ -62,6 +63,7 @@ int main(const int argc, char* argv[]) { std::vector> index_forces; for (const auto& config : arguments.index_force_configs) { const auto& [coords, ids, time, force_values] = config; + SpdWrapper::get()->info("Adding index force with indices {}", ids.size()); index_forces.push_back( std::make_unique(ids, time, force_values)); } @@ -99,6 +101,10 @@ int main(const int argc, char* argv[]) { const auto& [g] = std::get(config); singular_forces.push_back( std::move(std::make_unique(g))); + } else if (std::holds_alternative(config)) { + const auto& [r, k] = std::get(config); + singular_forces.push_back( + std::move(std::make_unique(r, k))); } else { SpdWrapper::get()->error("Unrecognized singular force"); } diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index 5e6246f1..b44c63a6 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -28,7 +28,6 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { // TODO: refactor in lower iterator? maybe pass time to all? just get the // global var? particle_container.singleIterator([this](Particle& p) { - SpdWrapper::get()->info("Current time: {}", current_time); for (const auto& index_force : index_forces) { for (const int id : index_force->getIndeces()) { if (p.getId() == id) { @@ -53,6 +52,6 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { p.setV(new_v); }); - //TODO: remove + // TODO: remove particle_container.incrementTime(); } diff --git a/src/defs/Generators/MembraneGenerator.cpp b/src/defs/Generators/MembraneGenerator.cpp index 24ce615f..0945ef8d 100644 --- a/src/defs/Generators/MembraneGenerator.cpp +++ b/src/defs/Generators/MembraneGenerator.cpp @@ -39,6 +39,11 @@ MembraneGenerator::MembraneGenerator( DEBUG_PRINT_FMT("type: {}", type); if (indeces.empty()) { SpdWrapper::get()->error("Indices are empty"); + } else { + for (const auto &index : indeces) { + SpdWrapper::get()->info("Indeces index ({},{},{})", index[0], index[1], + index[2]); + } } // indeces.push_back({-1, -1, -1}); // ids.push_back(-1); // TODO @@ -60,8 +65,11 @@ void MembraneGenerator::generate(std::vector &particles) { initialVelocity + maxwellBoltzmannDistributedVelocity(mv, twoD ? 2 : 3); particles.emplace_back(position, V, m, epsilon, sigma, type); + // SpdWrapper::get()->info("{}, {}, {}", i, j, k); for (ivec3 vec : indeces) { if (ivec3{i, j, k} == vec) { + SpdWrapper::get()->info("{}, {}, {} matched index {}", i, j, k, + particles.back().getId()); ids.push_back(particles.back().getId()); } } diff --git a/src/defs/Particle.cpp b/src/defs/Particle.cpp index 507976c2..4b8da8a8 100644 --- a/src/defs/Particle.cpp +++ b/src/defs/Particle.cpp @@ -28,7 +28,8 @@ Particle::Particle(const Particle &other) m(other.m), type(other.type), epsilon(other.epsilon), - sigma(other.sigma) {} + sigma(other.sigma), + id(other.id) {} Particle::Particle(const std::array &x_arg, const std::array &v_arg, const double m_arg, diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 56c5cf55..0e4604f0 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -89,8 +89,9 @@ LinkedCellsContainer::LinkedCellsContainer( }; // TODO - //const auto &[ids, time, force_values, dims] = linked_cells_config.index_force_config; - //index_force = IndexForce(ids, time, force_values); + // const auto &[ids, time, force_values, dims] = + // linked_cells_config.index_force_config; index_force = IndexForce(ids, time, + // force_values); SpdWrapper::get()->info("cell dim: {}, {}, {}; cell count: {}, {}, {}", cell_dim[0], cell_dim[1], cell_dim[2], cell_count[0], @@ -104,7 +105,7 @@ void LinkedCellsContainer::addParticle(const Particle &p) { exit(1); } cells[index].emplace_back(p); - + SpdWrapper::get()->info("Added new particle {}", cells[index].back().getId()); DEBUG_PRINT_FMT("Added particle with coords ({}, {}, {}) into cell index: {}", p.getX()[0], p.getX()[1], p.getX()[2], index) } @@ -112,11 +113,13 @@ void LinkedCellsContainer::addParticle(const Particle &p) { void LinkedCellsContainer::addParticles( const std::vector &particles) { for (const Particle &p : particles) { + SpdWrapper::get()->info("Particle Id : {}", p.getId()); addParticle(p); } } void LinkedCellsContainer::removeParticle(const Particle &p) { + SpdWrapper::get()->info("Particle Id remove: {}", p.getId()); const std::size_t index = dvec3ToCellIndex(p.getX()); std::vector &particles = cells[index]; @@ -159,7 +162,7 @@ void LinkedCellsContainer::imposeInvariant() { ++it; continue; } - + SpdWrapper::get()->info("Imposing on partice with id {}", it->getId()); cells[shouldBeIndex].push_back(*it); it = cells[index].erase(it); } @@ -286,8 +289,6 @@ void LinkedCellsContainer::singleIterator( } } - - void LinkedCellsContainer::setIndexForce(const IndexForce &index_force) { this->index_force = index_force; } @@ -339,6 +340,8 @@ void LinkedCellsContainer::pairIterator( d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff * cutoff) continue; f(cellParticles[i], cellParticles[j]); + //SpdWrapper::get()->info("Index pair {}/{}", cellParticles[i].getId(), + // cellParticles[j].getId()); DEBUG_PRINT_FMT("Intra cell pair: ({}, {})", cellParticles[i].getType(), cellParticles[j].getType()); } diff --git a/src/forces/HarmonicForce.cpp b/src/forces/HarmonicForce.cpp index 8e5142ef..36d8eed0 100644 --- a/src/forces/HarmonicForce.cpp +++ b/src/forces/HarmonicForce.cpp @@ -5,8 +5,10 @@ #include "HarmonicForce.h" #include "utils/ArrayUtils.h" +#include "utils/SpdWrapper.h" dvec3 HarmonicForce::applyForce(const Particle& p) const { + SpdWrapper::get()->info("Applying harmonic force"); dvec3 force_acc = {0.0, 0.0, 0.0}; for (const auto& [fst, snd] : p.getNeighbours()) { dvec3 rv = snd.getX() - p.getX(); diff --git a/src/forces/IndexForce.cpp b/src/forces/IndexForce.cpp index 5e12d9ed..f94f1fbb 100644 --- a/src/forces/IndexForce.cpp +++ b/src/forces/IndexForce.cpp @@ -4,9 +4,10 @@ #include "IndexForce.h" +#include "utils/SpdWrapper.h" + +// TODO: time // Disgusting O(n * k * l) search void IndexForce::applyForce(Particle &p, double sim_time) const { - if (time < sim_time) { - p.addF(force_values); - } + p.addF(force_values); } \ No newline at end of file diff --git a/tests/MembraneTest.cpp b/tests/MembraneTest.cpp index 8ff958f0..649865db 100644 --- a/tests/MembraneTest.cpp +++ b/tests/MembraneTest.cpp @@ -3,7 +3,7 @@ // #include -#include "defs/Generators/CuboidGenerator.h" +#include "defs/Generators/MembraneGenerator.h" /** * Tests that each particle has the correct number of neighbours for the full @@ -11,9 +11,9 @@ */ TEST(Membrane, 3x3) { std::vector particles; - CuboidGenerator cuboid_generator({0, 0, 0}, {3, 3, 3}, 1.1225, 1.0, {0, 0, 0}, - 0.0, 5.0, 1.0, 1, false); - cuboid_generator.generate(particles); + MembraneGenerator membrane_generator({0, 0, 0}, {3, 3, 3}, 1.1225, 1.0, + {0, 0, 0}, 0.0, 5.0, 1.0, 1, false, {}); + membrane_generator.generate(particles); ASSERT_EQ(particles[13].getNeighbours().size(), 26); ASSERT_EQ(particles[13].getNeighbours()[0].first, true); From 5a9bcb2cdcce087005598486bc1922829521e6b9 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Thu, 23 Jan 2025 18:59:15 +0100 Subject: [PATCH 040/136] final tests --- src/MolSim.cpp | 9 +- src/defs/Simulation.h | 7 +- src/defs/Thermostat.cpp | 76 ++++----- src/defs/containers/LinkedCellsContainer.cpp | 15 +- src/io/file/out/CSVWriter.h | 10 +- src/utils/Statistics.h | 33 +++- tests/CMakeLists.txt | 4 +- tests/StatisticsTest.cpp | 155 +++++++++++++++++++ tests/WallTest.cpp | 69 +++++++++ 9 files changed, 306 insertions(+), 72 deletions(-) create mode 100644 tests/StatisticsTest.cpp create mode 100644 tests/WallTest.cpp diff --git a/src/MolSim.cpp b/src/MolSim.cpp index aecdc17d..7ee5d58e 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -70,10 +70,10 @@ int main(const int argc, char* argv[]) { if (std::holds_alternative(arguments.container_data)) { auto& linked_cells_data = std::get(arguments.container_data); - linked_cells_data.particle_count = particles.size(); - linked_cells_data.special_particle_count = - std::count_if(particles.begin(), particles.end(), - [](const Particle& p) { return p.getType() < 0; }); + // linked_cells_data.particle_count = particles.size(); + // linked_cells_data.special_particle_count = + // std::count_if(particles.begin(), particles.end(), + // [](const Particle& p) { return p.getType() < 0; }); container = std::make_unique(linked_cells_data); container->addParticles(particles); container->imposeInvariant(); @@ -232,6 +232,7 @@ int main(const int argc, char* argv[]) { double mmups = iteration * static_cast(number_of_particles) * (1.0 / static_cast(microseconds)); std::cout << "MMUPS: " << mmups << std::endl; + statistics.closeFiles(); SpdWrapper::get()->info("Output written. Terminating..."); return 0; diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index a0a08a89..8f4a9997 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -28,8 +28,6 @@ struct LinkedCellsConfig { BoundaryType z_high; BoundaryType z_low; } boundary_config; - size_t particle_count; - size_t special_particle_count; }; /** @@ -137,13 +135,10 @@ inline void printConfiguration(const Arguments& args) { if (std::holds_alternative(args.container_data)) { logger->info("Container Type: Linked Cells"); - const auto& [domain, cutoff_radius, boundary_type, boundary_config, - particle_count, special_particle_count] = + const auto& [domain, cutoff_radius, boundary_type, boundary_config] = std::get(args.container_data); logger->info("-- Domain: ({}, {}, {})", domain[0], domain[1], domain[2]); logger->info("-- Cutoff Radius: {}", cutoff_radius); - logger->info("-- {} particles of which {} are walls", particle_count, - special_particle_count); logger->info("Boundary Configuration:"); logger->info("------------------------"); diff --git a/src/defs/Thermostat.cpp b/src/defs/Thermostat.cpp index d8ed6061..b66c50ec 100644 --- a/src/defs/Thermostat.cpp +++ b/src/defs/Thermostat.cpp @@ -57,7 +57,7 @@ dvec3 Thermostat::getAverageVelocity(ParticleContainer &particle_container) { } } - return {total_velocity[0] / c, total_velocity[1] / c, total_velocity[2 / c]}; + return {total_velocity[0] / c, total_velocity[1] / c, total_velocity[2] / c}; } double Thermostat::getThermalTemperature(ParticleContainer &particle_container, @@ -65,6 +65,7 @@ double Thermostat::getThermalTemperature(ParticleContainer &particle_container, constexpr double D = 3; double E_kin = 0.0; particle_container.singleIterator([&E_kin, avg_velocity](const Particle &p) { + if (p.getType() < 0) return; // exclude walls E_kin += p.getM() * ArrayUtils::L2InnerProduct(p.getV() - avg_velocity); }); @@ -74,66 +75,45 @@ double Thermostat::getThermalTemperature(ParticleContainer &particle_container, } void Thermostat::setTemperature(ParticleContainer &particle_container) const { + dvec3 average_velocity; + double current_temp = 0; + if (use_thermal_motion) { - const dvec3 average_velocity = getAverageVelocity(particle_container); - const double current_temp = - getThermalTemperature(particle_container, average_velocity); + average_velocity = getAverageVelocity(particle_container); + current_temp = getThermalTemperature(particle_container, average_velocity); + } else { + current_temp = getTemperature(particle_container); + } #ifndef BENCHMARK - SpdWrapper::get()->info("current temperature is {}", current_temp); + SpdWrapper::get()->info("current temperature is {}", current_temp); #endif - const double dT = T_target - current_temp; + const double dT = T_target - current_temp; - double adjustment = 0; - if (std::abs(dT) > d_temp) { - adjustment = (dT / std::abs(dT)) * d_temp; - } else { - adjustment = dT; - } + double adjustment = 0; + if (std::abs(dT) > d_temp) { + adjustment = (dT / std::abs(dT)) * d_temp; + } else { + adjustment = dT; + } #ifndef BENCHMARK - SpdWrapper::get()->info("adjustment is {}", adjustment); + SpdWrapper::get()->info("adjustment is {}", adjustment); #endif - const double new_temp = current_temp + adjustment; + const double new_temp = current_temp + adjustment; #ifndef BENCHMARK - SpdWrapper::get()->info("new_temp is {}", new_temp); + SpdWrapper::get()->info("new_temp is {}", new_temp); #endif - const double beta = std::sqrt(new_temp / current_temp); + const double beta = std::sqrt(new_temp / current_temp); #ifndef BENCHMARK - SpdWrapper::get()->info("beta is {}", beta); + SpdWrapper::get()->info("beta is {}", beta); #endif + if (use_thermal_motion) { applyThermalBeta(particle_container, beta, average_velocity); -#ifndef BENCHMARK - auto temp_after = getTemperature(particle_container); - SpdWrapper::get()->info("temp_after is {}", temp_after); -#endif - } else { - const double current_temp = getTemperature(particle_container); -#ifndef BENCHMARK - SpdWrapper::get()->info("current temperature is {}", current_temp); -#endif - const double dT = T_target - current_temp; - - double adjustment = 0; - if (std::abs(dT) > d_temp) { - adjustment = (dT / std::abs(dT)) * d_temp; - } else { - adjustment = dT; - } -#ifndef BENCHMARK - SpdWrapper::get()->info("adjustment is {}", adjustment); -#endif - const double new_temp = current_temp + adjustment; -#ifndef BENCHMARK - SpdWrapper::get()->info("new_temp is {}", new_temp); -#endif - const double beta = std::sqrt(new_temp / current_temp); -#ifndef BENCHMARK - SpdWrapper::get()->info("beta is {}", beta); -#endif applyBeta(particle_container, beta); + } #ifndef BENCHMARK - auto temp_after = getTemperature(particle_container); - SpdWrapper::get()->info("temp_after is {}", temp_after); + average_velocity = getAverageVelocity(particle_container); + auto temp_after = getThermalTemperature(particle_container, average_velocity); + SpdWrapper::get()->info("temp_after is {}", temp_after); #endif - } } \ No newline at end of file diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index d1de8bae..90201e6d 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -20,8 +20,8 @@ const double LinkedCellsContainer::sigma_factor = std::pow(2.0, 1.0 / 6.0); LinkedCellsContainer::LinkedCellsContainer( const LinkedCellsConfig &linked_cells_config) { domain = linked_cells_config.domain; - particle_count = linked_cells_config.particle_count; - special_particle_count = linked_cells_config.special_particle_count; + particle_count = 0; + special_particle_count = 0; DEBUG_PRINT("LinkedCellsContainer instantiated"); SpdWrapper::get()->info("domain size: ({}, {}, {})", domain[0], domain[1], @@ -103,6 +103,12 @@ void LinkedCellsContainer::addParticle(const Particle &p) { } cells[index].emplace_back(p); + this->particle_count++; + + if (p.getType() < 0) { + this->special_particle_count++; + } + DEBUG_PRINT_FMT("Added particle with coords ({}, {}, {}) into cell index: {}", p.getX()[0], p.getX()[1], p.getX()[2], index) } @@ -122,6 +128,11 @@ void LinkedCellsContainer::removeParticle(const Particle &p) { [&p](const Particle &q) { return p == q; }), particles.end()); + this->particle_count--; + if (p.getType() < 0) { + this->special_particle_count--; + } + DEBUG_PRINT_FMT( "Removed particle with coords ({}, {}, {}) from cell index: {}", p.getX()[0], p.getX()[1], p.getX()[2], index) diff --git a/src/io/file/out/CSVWriter.h b/src/io/file/out/CSVWriter.h index a9eec333..fb7e763c 100644 --- a/src/io/file/out/CSVWriter.h +++ b/src/io/file/out/CSVWriter.h @@ -20,12 +20,10 @@ class CSVWriter { } ~CSVWriter() { - if (file.is_open()) { - file.close(); - } + closeFile(); } - void writeLine(const int iteration, const std::vector& data) { + void writeLine(const double iteration, const std::vector& data) { file << iteration << ","; for (size_t i = 0; i < data.size(); ++i) { file << data[i]; @@ -35,4 +33,8 @@ class CSVWriter { } file << "\n"; } + + void closeFile() { + file.close(); + } }; diff --git a/src/utils/Statistics.h b/src/utils/Statistics.h index f6c10a0e..c9feec46 100644 --- a/src/utils/Statistics.h +++ b/src/utils/Statistics.h @@ -42,11 +42,15 @@ class Statistics { void writeStatistics(const double time) { std::vector> bins(x_bins * y_bins); for (const auto p : container.getParticles()) { + if (p->getType() < 0) + continue; // ignore walls, because their velocity is not strictly set + // to 0 but rather ignored in other calculations + dvec3 position = p->getX(); const int x_bin = static_cast(position[0] / x_bin_size); const int y_bin = static_cast(position[1] / y_bin_size); - bins[x_bin + y_bin * x_bin].push_back(p); + bins[x_bin + y_bin * x_bins].push_back(p); } std::vector density_data; @@ -62,15 +66,30 @@ class Statistics { density_data.push_back( std::to_string(static_cast(num_particles) / bin_volume)); - velocity_data.push_back( - std::to_string(sum_velocity[0] / static_cast(num_particles)) + - " " + - std::to_string(sum_velocity[1] / static_cast(num_particles)) + - " " + - std::to_string(sum_velocity[2] / static_cast(num_particles))); + + if (num_particles == 0) { + velocity_data.push_back("0.0 0.0 0.0"); + } else { + velocity_data.push_back( + std::to_string(sum_velocity[0] / + static_cast(num_particles)) + + " " + + std::to_string(sum_velocity[1] / + static_cast(num_particles)) + + " " + + std::to_string(sum_velocity[2] / + static_cast(num_particles))); + } } density_profile_writer.writeLine(time, density_data); velocity_profile_writer.writeLine(time, velocity_data); } + + void closeFiles() { + density_profile_writer.closeFile(); + velocity_profile_writer.closeFile(); + + SpdWrapper::get()->info("Statistics were completed"); + } }; \ No newline at end of file diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index b1521687..616d7c35 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -23,7 +23,9 @@ if (BUILD_TESTS) PeriodicAndReflectiveCornerTest.cpp testUtil.h XmlReaderTest.cpp - ThermostatTest.cpp) + ThermostatTest.cpp + StatisticsTest.cpp + WallTest.cpp) target_link_libraries(MolSimTest MolSimLib GTest::gtest_main) include(GoogleTest) diff --git a/tests/StatisticsTest.cpp b/tests/StatisticsTest.cpp new file mode 100644 index 00000000..8047b257 --- /dev/null +++ b/tests/StatisticsTest.cpp @@ -0,0 +1,155 @@ +// +// Created by maximilian on 22.01.25. +// +#include + +#include +#include +#include +#include + +#include "defs/Particle.h" +#include "defs/Thermostat.h" +#include "defs/containers/LinkedCellsContainer.h" +#include "forces/LennardJones.h" +#include "testUtil.h" +#include "utils/ArrayUtils.h" +#include "utils/Statistics.h" + +/** + * tests that wall particles are excluded from the thermostat + */ +TEST(Statistics, WallThermostat) { + LinkedCellsContainer container( + {.domain = {3, 3, 3}, // better safe than sorry + .cutoff_radius = 1, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + }}); + + constexpr ThermostatConfig config = { + .T_init = 0, + .T_target = 1, + .deltaT = 1, + .n_thermostat = 1, + .use_relative = false, + .use_thermal_motion = true, + }; + + Thermostat thermostat(config); + + const Particle wall({2, 1, 1}, {1, 1, 1}, 1, 1, 1, -1); + const Particle p({1, 2, 1}, {2, 2, 2}, 1, 1, 1, 1); + const Particle q({1, 1, 2}, {3, 3, 3}, 1, 1, 1, 2); + container.addParticle(wall); + container.addParticle(p); + container.addParticle(q); + + EXPECT_EQ(container.getParticleCount(), 3) << "Particle Count wrong"; + EXPECT_EQ(container.getSpecialParticleCount(), 1) << "Special Particle Count wrong"; + EXPECT_EQ(container.size(), 3) << "Number of Particles is not 0"; + + DVEC3_NEAR(thermostat.getAverageVelocity(container), {2.5, 2.5, 2.5}, "average velocity wrong", 1e-5); +} + +/** + * tests that the thermal temperature ignores walls + */ +TEST(Statistics, ThermalTemperature) { + LinkedCellsContainer container( + {.domain = {3, 3, 3}, // better safe than sorry + .cutoff_radius = 1, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + }}); + + constexpr ThermostatConfig config = { + .T_init = 0, + .T_target = 1, + .deltaT = 1, + .n_thermostat = 1, + .use_relative = false, + .use_thermal_motion = true, + }; + + Thermostat thermostat(config); + + const Particle wall({2, 1, 1}, {1, 1, 1}, 1, 1, 1, -1); + const Particle p({1, 2, 1}, {2, 2, 2}, 1, 1, 1, 1); + const Particle q({1, 1, 2}, {3, 3, 3}, 2, 1, 1, 2); + container.addParticle(wall); + container.addParticle(p); + container.addParticle(q); + + EXPECT_EQ(container.getParticleCount(), 3) << "Particle Count wrong"; + EXPECT_EQ(container.getSpecialParticleCount(), 1) << "Special Particle Count wrong"; + EXPECT_EQ(container.size(), 3) << "Number of Particles is not 0"; + + dvec3 averageVelocity = thermostat.getAverageVelocity(container); + DVEC3_NEAR(averageVelocity, {2.5, 2.5, 2.5}, "average velocity wrong", 1e-5); + + EXPECT_EQ(thermostat.getThermalTemperature(container, averageVelocity), 0.375); +} + +/** + * tests that the statistics are correct + * tested with ybins = 1, because this is the official bin type + */ +TEST(Statistics, bins) { + LinkedCellsContainer container( + {.domain = {3, 3, 3}, // better safe than sorry + .cutoff_radius = 1, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + }}); + + std::filesystem::path tempDir = std::filesystem::temp_directory_path(); + std::string densityFile = (tempDir / "density.txt").string(); + std::string velocityFile = (tempDir / "velocity.txt").string(); + + Statistics statistics(3, 1, container, densityFile, velocityFile); + + const Particle wall({0.5, 0.5, 0.5}, {1, 1, 1}, 1, 1, 1, -1); + const Particle p({0.5, 0.5, 0.5}, {2, 2, 2}, 1, 1, 1, 1); + const Particle q({0.5, 0.5, 0.5}, {3, 3, 1}, 2, 1, 1, 2); + const Particle r({2.5, 2.5, 0.5}, {4, 3, 3}, 2, 1, 1, 2); + + container.addParticle(wall); + container.addParticle(p); + container.addParticle(q); + container.addParticle(r); + + EXPECT_EQ(container.getParticleCount(), 4) << "Particle Count wrong"; + + statistics.writeStatistics(1); + statistics.closeFiles(); + + std::ifstream dfile(densityFile); + std::ifstream vfile(velocityFile); + + if (!dfile || !vfile) { + FAIL() << "Could not open at least one of the files"; + } + + std::string line; + std::getline(dfile, line); + ASSERT_EQ(line, "1,0.222222,0.000000,0.111111"); + + std::getline(vfile, line); + ASSERT_EQ(line, "1,2.500000 2.500000 1.500000,0.0 0.0 0.0,4.000000 3.000000 3.000000"); +} \ No newline at end of file diff --git a/tests/WallTest.cpp b/tests/WallTest.cpp new file mode 100644 index 00000000..84b135f7 --- /dev/null +++ b/tests/WallTest.cpp @@ -0,0 +1,69 @@ +// +// Created by maximilian on 22.01.25. +// +#include + +#include "calc/VerletIntegrator.h" +#include "defs/Particle.h" +#include "defs/containers/LinkedCellsContainer.h" +#include "forces/LennardJones.h" +#include "forces/SingularGravity.h" +#include "testUtil.h" +#include "utils/ArrayUtils.h" + +/** + * tests that wall particles do not move + */ +TEST(Wall, immovable) { + LinkedCellsContainer container( + {.domain = {3, 3, 3}, // better safe than sorry + .cutoff_radius = 1, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + }}); + + const Particle p({1, 1, 1}, {1, 1, 1}, 1, 1, 1, -1); + container.addParticle(p); + EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; + + std::vector> interactive_forces; + interactive_forces.push_back(std::make_unique()); + + std::vector> singular_forces; + singular_forces.push_back(std::make_unique(1)); + + VerletIntegrator v(interactive_forces, singular_forces, 0.005); + for (int i = 0; i < 3; i++) { + v.step(container); + } + + container.singleIterator([this](Particle& p) { + DVEC3_NEAR(p.getX(), {1, 1, 1}, "Particle Moved", 1e-8); + }); +} + +TEST(Wall, excludedFromThermostat) { + LinkedCellsContainer container( + {.domain = {3, 3, 3}, // better safe than sorry + .cutoff_radius = 1, + .boundary_config = { + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + LinkedCellsConfig::BoundaryType::Outflow, + }}); + + const Particle wall({1, 1, 1}, {1, 1, 1}, 1, 1, 1, -1); + const Particle q({2, 2, 2}, {2, 2, 2}, 1, 1, 1, 1); + + container.addParticle(wall); + container.addParticle(q); + EXPECT_EQ(container.size(), 2) << "Number of Particles is not 0"; +} \ No newline at end of file From 9ab67ce75f9a47335ad8bf0012ee94347e152c75 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Thu, 23 Jan 2025 19:29:19 +0100 Subject: [PATCH 041/136] final fixes --- input/week53.xml | 124 ++++++++++++++++++++++++++++++++++++ src/MolSim.cpp | 1 + src/defs/Thermostat.cpp | 21 +++--- src/io/file/out/CSVWriter.h | 5 +- 4 files changed, 136 insertions(+), 15 deletions(-) create mode 100644 input/week53.xml diff --git a/input/week53.xml b/input/week53.xml new file mode 100644 index 00000000..117a5ec6 --- /dev/null +++ b/input/week53.xml @@ -0,0 +1,124 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 7ee5d58e..f6663aec 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -143,6 +143,7 @@ int main(const int argc, char* argv[]) { verlet_integrator.step(*container); if (arguments.use_thermostat) { if (iteration % thermostat->n_thermostat == 0 && iteration > 0) { + SpdWrapper::get()->info("Applying thermostat in iteration [{}] / time [{:.4}/{}]", iteration, current_time, arguments.t_end); thermostat->setTemperature(*container); } } diff --git a/src/defs/Thermostat.cpp b/src/defs/Thermostat.cpp index b66c50ec..07f84572 100644 --- a/src/defs/Thermostat.cpp +++ b/src/defs/Thermostat.cpp @@ -6,6 +6,7 @@ #include "containers/ParticleContainer.h" #include "utils/ArrayUtils.h" +#include "debug/debug_print.h" Thermostat::Thermostat(const ThermostatConfig &config) { this->T_init = config.T_init; @@ -84,9 +85,7 @@ void Thermostat::setTemperature(ParticleContainer &particle_container) const { } else { current_temp = getTemperature(particle_container); } -#ifndef BENCHMARK - SpdWrapper::get()->info("current temperature is {}", current_temp); -#endif + DEBUG_PRINT_FMT("current temperature is {}", current_temp); const double dT = T_target - current_temp; double adjustment = 0; @@ -95,25 +94,21 @@ void Thermostat::setTemperature(ParticleContainer &particle_container) const { } else { adjustment = dT; } -#ifndef BENCHMARK - SpdWrapper::get()->info("adjustment is {}", adjustment); -#endif + DEBUG_PRINT_FMT("adjustment is {}", adjustment); const double new_temp = current_temp + adjustment; -#ifndef BENCHMARK - SpdWrapper::get()->info("new_temp is {}", new_temp); -#endif + DEBUG_PRINT_FMT("new_temp is {}", new_temp); const double beta = std::sqrt(new_temp / current_temp); -#ifndef BENCHMARK - SpdWrapper::get()->info("beta is {}", beta); -#endif + DEBUG_PRINT_FMT("beta is {}", beta); if (use_thermal_motion) { applyThermalBeta(particle_container, beta, average_velocity); } else { applyBeta(particle_container, beta); } #ifndef BENCHMARK +#ifdef DEBUG average_velocity = getAverageVelocity(particle_container); auto temp_after = getThermalTemperature(particle_container, average_velocity); - SpdWrapper::get()->info("temp_after is {}", temp_after); + DEBUG_PRINT_FMT("temp_after is {}", temp_after); +#endif #endif } \ No newline at end of file diff --git a/src/io/file/out/CSVWriter.h b/src/io/file/out/CSVWriter.h index fb7e763c..8885d7a0 100644 --- a/src/io/file/out/CSVWriter.h +++ b/src/io/file/out/CSVWriter.h @@ -23,8 +23,8 @@ class CSVWriter { closeFile(); } - void writeLine(const double iteration, const std::vector& data) { - file << iteration << ","; + void writeLine(const double time, const std::vector& data) { + file << time << ","; for (size_t i = 0; i < data.size(); ++i) { file << data[i]; if (i < data.size() - 1) { @@ -32,6 +32,7 @@ class CSVWriter { } } file << "\n"; + file.flush(); } void closeFile() { From 83df01fcdc5816d7a0f1e12b2858ba94432a23ef Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 23 Jan 2025 20:26:15 +0100 Subject: [PATCH 042/136] process killed when running with axis on? --- input/input.xsd | 1 + input/week51.xml | 11 +++++++++ src/MolSim.cpp | 4 ++-- src/defs/Particle.cpp | 20 +++++++++------- src/defs/Simulation.h | 1 + src/forces/LennardJonesCutoff.cpp | 15 +++++++++++- src/forces/SingularGravity.cpp | 7 ++++-- src/forces/SingularGravity.h | 3 ++- src/io/file/in/xml/XmlReader.cpp | 6 ++++- src/io/file/in/xml/input.cxx | 35 ++++++++++++++++++++++++--- src/io/file/in/xml/input.hxx | 15 ++++++++++++ tests/MembraneTest.cpp | 40 +++++++++++++++++++++++++++++++ 12 files changed, 139 insertions(+), 19 deletions(-) diff --git a/input/input.xsd b/input/input.xsd index 8664a195..5a8cb495 100644 --- a/input/input.xsd +++ b/input/input.xsd @@ -161,6 +161,7 @@ + diff --git a/input/week51.xml b/input/week51.xml index 96cb10c8..d7c17976 100644 --- a/input/week51.xml +++ b/input/week51.xml @@ -34,6 +34,7 @@ + 2.2 300 @@ -49,6 +50,16 @@ 25 0 + + 18 + 24 + 0 + + + 18 + 25 + 0 + 0 diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 5aa102eb..7fc2d712 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -98,9 +98,9 @@ int main(const int argc, char* argv[]) { std::vector> singular_forces; for (auto config : arguments.singular_force_types) { if (std::holds_alternative(config)) { - const auto& [g] = std::get(config); + const auto& [g, ax] = std::get(config); singular_forces.push_back( - std::move(std::make_unique(g))); + std::move(std::make_unique(g, ax))); } else if (std::holds_alternative(config)) { const auto& [r, k] = std::get(config); singular_forces.push_back( diff --git a/src/defs/Particle.cpp b/src/defs/Particle.cpp index 4b8da8a8..b744805c 100644 --- a/src/defs/Particle.cpp +++ b/src/defs/Particle.cpp @@ -21,15 +21,17 @@ Particle::Particle(int type_arg) { } Particle::Particle(const Particle &other) - : x(other.x), - v(other.v), - f(other.f), - old_f(other.old_f), - m(other.m), - type(other.type), - epsilon(other.epsilon), - sigma(other.sigma), - id(other.id) {} + /* : x(other.x), + v(other.v), + f(other.f), + old_f(other.old_f), + m(other.m), + type(other.type), + epsilon(other.epsilon), + sigma(other.sigma), + id(other.id), + neighbours(other.neighbours) {} */ + = default; Particle::Particle(const std::array &x_arg, const std::array &v_arg, const double m_arg, diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index 13cae83b..dfcd85c7 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -45,6 +45,7 @@ struct DirectSumConfig {}; struct SingularGravityConfig { double g{}; + int axis{}; }; struct HarmonicForceConfig { diff --git a/src/forces/LennardJonesCutoff.cpp b/src/forces/LennardJonesCutoff.cpp index 51269e7b..a4307290 100644 --- a/src/forces/LennardJonesCutoff.cpp +++ b/src/forces/LennardJonesCutoff.cpp @@ -4,6 +4,19 @@ #include "LennardJonesCutoff.h" +#include "utils/ArrayUtils.h" dvec3 LennardJonesCutoff::directionalForce(Particle& p1, Particle& p2) const { - + const dvec3 rv = p2.getX() - p1.getX(); + const double r = ArrayUtils::L2Norm(rv); + const double sigma = (p1.getSigma() + p2.getSigma()) / 2; + if (r > sigma * 1.1225) { + return {0, 0, 0}; + } + const double epsilon = std::sqrt(p1.getEpsilon() * p2.getEpsilon()); + const double sr = sigma / r; + const double sr6 = std::pow(sr, 6); + const double sr12 = std::pow(sr6, 2); + const double force_magnitude = + 24 * epsilon * (sr6 - 2 * sr12) / std::pow(r, 2); + return force_magnitude * rv; } diff --git a/src/forces/SingularGravity.cpp b/src/forces/SingularGravity.cpp index 7dbac2f9..75cd5cb1 100644 --- a/src/forces/SingularGravity.cpp +++ b/src/forces/SingularGravity.cpp @@ -3,8 +3,11 @@ // #include "SingularGravity.h" -SingularGravity::SingularGravity(const double g) : g(g){}; +SingularGravity::SingularGravity(const double g, const int axis) + : g(g), axis(axis) {}; dvec3 SingularGravity::applyForce(const Particle& p) const { - return {0.0, g * p.getM(), 0.0}; + dvec3 force{0.0, 0.0, 0.0}; + force[axis] = g * p.getM(); + return force; } \ No newline at end of file diff --git a/src/forces/SingularGravity.h b/src/forces/SingularGravity.h index 53c1414f..245df35c 100644 --- a/src/forces/SingularGravity.h +++ b/src/forces/SingularGravity.h @@ -13,13 +13,14 @@ class SingularGravity final : public SingularForce { private: double g{}; + int axis{}; public: /** * * @param g the gravitational coefficient */ - explicit SingularGravity(double g); + explicit SingularGravity(double g, int axis); // TODO: do we need to do this modular over the axis? or is it only in y // direction? diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index eca7ce87..92160dbb 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -69,8 +69,12 @@ void XmlReader::read(std::vector& particles, } if (auto& singular_force = metadata.force(); singular_force.SingularGravity().present()) { + SpdWrapper::get()->info("Adding singular gravity on axis {}", + singular_force.SingularGravity()->axis().get()); simulation_parameters.singular_force_types.emplace_back( - SingularGravityConfig{singular_force.SingularGravity()->g().get()}); + SingularGravityConfig{ + singular_force.SingularGravity()->g().get(), + singular_force.SingularGravity()->axis().get()}); } if (auto& singular_force = metadata.force(); singular_force.HarmonicForce().present()) { diff --git a/src/io/file/in/xml/input.cxx b/src/io/file/in/xml/input.cxx index 3bb7e860..abc52319 100644 --- a/src/io/file/in/xml/input.cxx +++ b/src/io/file/in/xml/input.cxx @@ -779,6 +779,18 @@ void SingularGravityType::g(const g_type& x) { this->g_.set(x); } void SingularGravityType::g(const g_optional& x) { this->g_ = x; } +const SingularGravityType::axis_optional& SingularGravityType::axis() const { + return this->axis_; +} + +SingularGravityType::axis_optional& SingularGravityType::axis() { + return this->axis_; +} + +void SingularGravityType::axis(const axis_type& x) { this->axis_.set(x); } + +void SingularGravityType::axis(const axis_optional& x) { this->axis_ = x; } + // HarmonicForceType // @@ -2705,17 +2717,20 @@ LennardJonesForce::~LennardJonesForce() {} // SingularGravityType // -SingularGravityType::SingularGravityType() : ::xml_schema::type(), g_(this) {} +SingularGravityType::SingularGravityType() + : ::xml_schema::type(), g_(this), axis_(this) {} SingularGravityType::SingularGravityType(const SingularGravityType& x, ::xml_schema::flags f, ::xml_schema::container* c) - : ::xml_schema::type(x, f, c), g_(x.g_, f, this) {} + : ::xml_schema::type(x, f, c), g_(x.g_, f, this), axis_(x.axis_, f, this) {} SingularGravityType::SingularGravityType(const ::xercesc::DOMElement& e, ::xml_schema::flags f, ::xml_schema::container* c) - : ::xml_schema::type(e, f | ::xml_schema::flags::base, c), g_(this) { + : ::xml_schema::type(e, f | ::xml_schema::flags::base, c), + g_(this), + axis_(this) { if ((f & ::xml_schema::flags::base) == 0) { ::xsd::cxx::xml::dom::parser p(e, false, false, true); this->parse(p, f); @@ -2733,6 +2748,11 @@ void SingularGravityType::parse(::xsd::cxx::xml::dom::parser& p, this->g_.set(g_traits::create(i, f, this)); continue; } + + if (n.name() == "axis" && n.namespace_().empty()) { + this->axis_.set(axis_traits::create(i, f, this)); + continue; + } } } @@ -2746,6 +2766,7 @@ SingularGravityType& SingularGravityType::operator=( if (this != &x) { static_cast< ::xml_schema::type&>(*this) = x; this->g_ = x.g_; + this->axis_ = x.axis_; } return *this; @@ -4217,6 +4238,14 @@ void operator<<(::xercesc::DOMElement& e, const SingularGravityType& i) { a << ::xml_schema::as_decimal(*i.g()); } + + // axis + // + if (i.axis()) { + ::xercesc::DOMAttr& a(::xsd::cxx::xml::dom::create_attribute("axis", e)); + + a << *i.axis(); + } } void operator<<(::xercesc::DOMElement& e, const HarmonicForceType& i) { diff --git a/src/io/file/in/xml/input.hxx b/src/io/file/in/xml/input.hxx index 78a5e0f2..9412484e 100644 --- a/src/io/file/in/xml/input.hxx +++ b/src/io/file/in/xml/input.hxx @@ -1526,6 +1526,20 @@ class SingularGravityType : public ::xml_schema::type { void g(const g_optional& x); + // axis + // + typedef ::xml_schema::int_ axis_type; + typedef ::xsd::cxx::tree::optional axis_optional; + typedef ::xsd::cxx::tree::traits axis_traits; + + const axis_optional& axis() const; + + axis_optional& axis(); + + void axis(const axis_type& x); + + void axis(const axis_optional& x); + // Constructors. // SingularGravityType(); @@ -1550,6 +1564,7 @@ class SingularGravityType : public ::xml_schema::type { protected: g_optional g_; + axis_optional axis_; }; class HarmonicForceType : public ::xml_schema::type { diff --git a/tests/MembraneTest.cpp b/tests/MembraneTest.cpp index 649865db..afe151d7 100644 --- a/tests/MembraneTest.cpp +++ b/tests/MembraneTest.cpp @@ -3,7 +3,10 @@ // #include +#include + #include "defs/Generators/MembraneGenerator.h" +#include "defs/containers/LinkedCellsContainer.h" /** * Tests that each particle has the correct number of neighbours for the full @@ -25,4 +28,41 @@ TEST(Membrane, 3x3) { std::cout << "Number of neighbours: " << particle.getNeighbours().size() << std::endl; } +} + +/** + * Test that neighbours get correctly translated to the linkedcellscontainer + * (Technically this is fixed by default constructor) + */ +TEST(Membrane, LC3x3) { + constexpr LinkedCellsConfig linked_cells_config = { + .domain = {10, 10, 10}, + .cutoff_radius = 3.0, + .boundary_config = + { + .x_high = LinkedCellsConfig::Outflow, + .x_low = LinkedCellsConfig::Outflow, + .y_high = LinkedCellsConfig::Outflow, + .y_low = LinkedCellsConfig::Outflow, + .z_high = LinkedCellsConfig::Outflow, + .z_low = LinkedCellsConfig::Outflow, + }, + }; + std::vector particles; + + MembraneGenerator membrane_generator({0, 0, 0}, {3, 3, 3}, 1.1225, 1.0, + {0, 0, 0}, 0.0, 5.0, 1.0, 1, false, {}); + membrane_generator.generate(particles); + for (Particle& p : particles) { + SpdWrapper::get()->info("Neighbours: {}", p.getNeighbours().size()); + } + LinkedCellsContainer linked_cells(linked_cells_config); + linked_cells.addParticles(particles); + linked_cells.imposeInvariant(); + for (auto& cell : linked_cells.getCells()) { + for (Particle& particle : cell) { + SpdWrapper::get()->info("Number of neighbours {}", + particle.getNeighbours().size()); + } + } } \ No newline at end of file From cb001aa54b6a06d9b1471ac83af2c509ab18eaf4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Thu, 23 Jan 2025 21:35:15 +0100 Subject: [PATCH 043/136] final fixes --- src/MolSim.cpp | 4 ++-- tests/CMakeLists.txt | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index f6663aec..b16a7986 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -134,8 +134,8 @@ int main(const int argc, char* argv[]) { Statistics statistics( arguments.statistics_config.x_bins, arguments.statistics_config.y_bins, *container, - "./output/" + arguments.statistics_config.density_output_location, - "./output/" + arguments.statistics_config.velocity_output_location); + outputDirectory + "/" + arguments.statistics_config.density_output_location, + outputDirectory + "/" + arguments.statistics_config.velocity_output_location); #endif diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index d8cd7dff..31a4857c 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -25,7 +25,7 @@ if (BUILD_TESTS) XmlReaderTest.cpp ThermostatTest.cpp StatisticsTest.cpp - WallTest.cpp) + WallTest.cpp CheckpointTest.cpp) target_link_libraries(MolSimTest MolSimLib GTest::gtest_main) From 0fd9be69755585d7e98b27f26191be963dfe1826 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Thu, 23 Jan 2025 21:39:24 +0100 Subject: [PATCH 044/136] final fixes2 --- src/MolSim.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index b16a7986..a22f12f6 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -233,7 +233,10 @@ int main(const int argc, char* argv[]) { double mmups = iteration * static_cast(number_of_particles) * (1.0 / static_cast(microseconds)); std::cout << "MMUPS: " << mmups << std::endl; + +#ifndef BENCHMARK statistics.closeFiles(); +#endif SpdWrapper::get()->info("Output written. Terminating..."); return 0; From 8b5daea384ed0f871d8233091d1a33ffe18fd4dc Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Fri, 24 Jan 2025 10:12:20 +0100 Subject: [PATCH 045/136] running for now --- input/input.xsd | 6 ++- input/week51.xml | 5 ++- src/MolSim.cpp | 5 +-- src/calc/VerletIntegrator.cpp | 4 +- src/defs/Particle.cpp | 34 +++++++++------- src/defs/Particle.h | 46 ++++++++++++++++++++-- src/defs/Simulation.h | 2 - src/forces/HarmonicForce.cpp | 10 +++-- src/forces/IndexForce.cpp | 5 +-- src/forces/IndexForce.h | 2 +- src/forces/SingularGravity.cpp | 2 +- src/forces/SingularGravity.h | 1 + src/io/file/in/xml/XmlReader.cpp | 6 +-- src/io/file/in/xml/input.cxx | 66 +++++++++++++++++++------------- src/io/file/in/xml/input.hxx | 20 ++++------ tests/XmlReaderTest.cpp | 1 - 16 files changed, 137 insertions(+), 78 deletions(-) diff --git a/input/input.xsd b/input/input.xsd index 5a8cb495..42b5ce07 100644 --- a/input/input.xsd +++ b/input/input.xsd @@ -160,8 +160,10 @@ - - + + + + diff --git a/input/week51.xml b/input/week51.xml index d7c17976..19a52b8d 100644 --- a/input/week51.xml +++ b/input/week51.xml @@ -34,7 +34,10 @@ - + + -12.44 + 2 + 2.2 300 diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 7fc2d712..7be1dcde 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -26,7 +26,6 @@ int main(const int argc, char* argv[]) { Arguments arguments = { .t_end = 5, .delta_t = 0.0002, - .force_type = Arguments::LennardJones, .thermostat_config = { .T_init = 0.5, @@ -98,9 +97,9 @@ int main(const int argc, char* argv[]) { std::vector> singular_forces; for (auto config : arguments.singular_force_types) { if (std::holds_alternative(config)) { - const auto& [g, ax] = std::get(config); + const auto& [g,a] = std::get(config); singular_forces.push_back( - std::move(std::make_unique(g, ax))); + std::move(std::make_unique(g,a))); } else if (std::holds_alternative(config)) { const auto& [r, k] = std::get(config); singular_forces.push_back( diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index b44c63a6..1e43fbe3 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -28,13 +28,15 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { // TODO: refactor in lower iterator? maybe pass time to all? just get the // global var? particle_container.singleIterator([this](Particle& p) { + dvec3 f = {0, 0, 0}; for (const auto& index_force : index_forces) { for (const int id : index_force->getIndeces()) { if (p.getId() == id) { - index_force->applyForce(p, current_time); + f = f + index_force->applyForce(p, current_time); } } } + p.addF(f); }); particle_container.pairIterator([this](Particle& p1, Particle& p2) { diff --git a/src/defs/Particle.cpp b/src/defs/Particle.cpp index b744805c..da268aa2 100644 --- a/src/defs/Particle.cpp +++ b/src/defs/Particle.cpp @@ -20,18 +20,22 @@ Particle::Particle(int type_arg) { old_f = {0., 0., 0.}; } -Particle::Particle(const Particle &other) - /* : x(other.x), - v(other.v), - f(other.f), - old_f(other.old_f), - m(other.m), - type(other.type), - epsilon(other.epsilon), - sigma(other.sigma), - id(other.id), - neighbours(other.neighbours) {} */ - = default; +Particle::Particle(const Particle &other) = default; + +// Move constructor? +Particle::Particle(Particle &&other) noexcept + : x(other.x), + v(other.v), + f(other.f), + old_f(other.old_f), + m(other.m), + type(other.type), + epsilon(other.epsilon), + sigma(other.sigma), + id(other.id), + neighbours( + std::move(other.neighbours)) { // Transfer ownership of shared_ptr +} Particle::Particle(const std::array &x_arg, const std::array &v_arg, const double m_arg, @@ -80,7 +84,8 @@ double Particle::getEpsilon() const { return epsilon; } double Particle::getSigma() const { return sigma; } -const std::vector> &Particle::getNeighbours() const { +const std::vector>> & +Particle::getNeighbours() const { return neighbours; } @@ -97,7 +102,8 @@ void Particle::setEpsilon(const double &_epsilon) { epsilon = _epsilon; } void Particle::setSigma(const double &_sigma) { sigma = _sigma; } void Particle::pushBackNeighbour(bool diag, Particle &particle) { - neighbours.emplace_back(diag, particle); + auto nptr = std::make_shared(particle); + neighbours.emplace_back(diag, nptr); } void Particle::addV(const dvec3 &V) { v = v + V; } diff --git a/src/defs/Particle.h b/src/defs/Particle.h index e1fc5531..b2f975d7 100644 --- a/src/defs/Particle.h +++ b/src/defs/Particle.h @@ -8,6 +8,7 @@ #pragma once #include +#include #include #include "defs/types.h" @@ -66,7 +67,7 @@ class Particle final { /** * neighbouring cells for the membranes */ - std::vector> neighbours{}; + std::vector>> neighbours; public: explicit Particle(int type = 0); @@ -79,12 +80,17 @@ class Particle final { const std::array &x_arg, const std::array &v_arg, double m_arg, double _epsilon, double _sigma, int type = 0); + Particle(Particle &&other) noexcept; // Move constructor? cancer + explicit Particle(const std::array &x_arg, const std::array &v_arg, const std::array &f_arg, const std::array &old_f_arg, double m_arg, int type_arg, double epsilon_arg, double sigma_arg); + Particle() + : neighbours(std::vector>>()) {} + ~Particle(); [[nodiscard]] const std::array &getX() const; @@ -103,8 +109,8 @@ class Particle final { [[nodiscard]] double getSigma() const; - [[nodiscard]] const std::vector> &getNeighbours() - const; + [[nodiscard]] const std::vector>> & + getNeighbours() const; void setF(const std::array &F); @@ -137,6 +143,40 @@ class Particle final { bool operator==(const Particle &other) const; [[nodiscard]] std::string toString() const; + + Particle &operator=(const Particle &other) { + if (this != &other) { + x = other.x; + v = other.v; + f = other.f; + old_f = other.old_f; + m = other.m; + type = other.type; + id = other.id; + epsilon = other.epsilon; + sigma = other.sigma; + neighbours = other.neighbours; // Shallow copy of shared_ptr + } + return *this; + } + + // Move assignment operator + Particle &operator=(Particle &&other) noexcept { + if (this != &other) { + x = other.x; + v = other.v; + f = other.f; + old_f = other.old_f; + m = other.m; + type = other.type; + id = other.id; + epsilon = other.epsilon; + sigma = other.sigma; + neighbours = + std::move(other.neighbours); // Transfer ownership of shared_ptr + } + return *this; + } }; std::ostream &operator<<(std::ostream &stream, const Particle &p); diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index dfcd85c7..cd66fdc3 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -78,8 +78,6 @@ struct Arguments { using InteractiveForceTypes = std::variant; double t_end; double delta_t; - enum ForceType { LennardJones, Gravity } force_type; - enum SingularForceType { SingularGravity } singular_force_type; ThermostatConfig thermostat_config; bool use_thermostat; std::variant container_data; diff --git a/src/forces/HarmonicForce.cpp b/src/forces/HarmonicForce.cpp index 36d8eed0..851a7c3b 100644 --- a/src/forces/HarmonicForce.cpp +++ b/src/forces/HarmonicForce.cpp @@ -10,10 +10,12 @@ dvec3 HarmonicForce::applyForce(const Particle& p) const { SpdWrapper::get()->info("Applying harmonic force"); dvec3 force_acc = {0.0, 0.0, 0.0}; - for (const auto& [fst, snd] : p.getNeighbours()) { - dvec3 rv = snd.getX() - p.getX(); - const double r = ArrayUtils::L2Norm(rv); - force_acc = force_acc + k * (r - (fst ? sr_0 : r_0)) * ((1.0 / r) * rv); + for (const auto& [fst, snd_ptr] : p.getNeighbours()) { + if (const auto snd = snd_ptr.lock()) { + dvec3 rv = snd->getX() - p.getX(); + const double r = ArrayUtils::L2Norm(rv); + force_acc = force_acc + k * (r - (fst ? sr_0 : r_0)) * ((1.0 / r) * rv); + } } return force_acc; } diff --git a/src/forces/IndexForce.cpp b/src/forces/IndexForce.cpp index f94f1fbb..8af19e7a 100644 --- a/src/forces/IndexForce.cpp +++ b/src/forces/IndexForce.cpp @@ -4,10 +4,9 @@ #include "IndexForce.h" -#include "utils/SpdWrapper.h" // TODO: time // Disgusting O(n * k * l) search -void IndexForce::applyForce(Particle &p, double sim_time) const { - p.addF(force_values); +dvec3 IndexForce::applyForce(Particle &p, double sim_time) const { + return force_values; } \ No newline at end of file diff --git a/src/forces/IndexForce.h b/src/forces/IndexForce.h index f52be805..48b6d7c1 100644 --- a/src/forces/IndexForce.h +++ b/src/forces/IndexForce.h @@ -20,7 +20,7 @@ class IndexForce { : indeces(ids), time(time), force_values(force_values) {} IndexForce() = default; - void applyForce(Particle& p, double sim_time) const; + dvec3 applyForce(Particle& p, double sim_time) const; [[nodiscard]] std::vector getIndeces() const { return indeces; } }; diff --git a/src/forces/SingularGravity.cpp b/src/forces/SingularGravity.cpp index 75cd5cb1..d988754f 100644 --- a/src/forces/SingularGravity.cpp +++ b/src/forces/SingularGravity.cpp @@ -4,7 +4,7 @@ #include "SingularGravity.h" SingularGravity::SingularGravity(const double g, const int axis) - : g(g), axis(axis) {}; + : g(g), axis(0) {}; dvec3 SingularGravity::applyForce(const Particle& p) const { dvec3 force{0.0, 0.0, 0.0}; diff --git a/src/forces/SingularGravity.h b/src/forces/SingularGravity.h index 245df35c..5e06a7c4 100644 --- a/src/forces/SingularGravity.h +++ b/src/forces/SingularGravity.h @@ -19,6 +19,7 @@ class SingularGravity final : public SingularForce { /** * * @param g the gravitational coefficient + * @param axis the axis 0 - 2 x - z on which gravity acts */ explicit SingularGravity(double g, int axis); diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 92160dbb..30766031 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -70,11 +70,11 @@ void XmlReader::read(std::vector& particles, if (auto& singular_force = metadata.force(); singular_force.SingularGravity().present()) { SpdWrapper::get()->info("Adding singular gravity on axis {}", - singular_force.SingularGravity()->axis().get()); + singular_force.SingularGravity()->axis()); simulation_parameters.singular_force_types.emplace_back( SingularGravityConfig{ - singular_force.SingularGravity()->g().get(), - singular_force.SingularGravity()->axis().get()}); + singular_force.SingularGravity()->g(), + singular_force.SingularGravity()->axis()}); } if (auto& singular_force = metadata.force(); singular_force.HarmonicForce().present()) { diff --git a/src/io/file/in/xml/input.cxx b/src/io/file/in/xml/input.cxx index abc52319..ffab84ba 100644 --- a/src/io/file/in/xml/input.cxx +++ b/src/io/file/in/xml/input.cxx @@ -769,28 +769,24 @@ void ForceType::IndexForce(::std::auto_ptr x) { // SingularGravityType // -const SingularGravityType::g_optional& SingularGravityType::g() const { - return this->g_; +const SingularGravityType::g_type& SingularGravityType::g() const { + return this->g_.get(); } -SingularGravityType::g_optional& SingularGravityType::g() { return this->g_; } +SingularGravityType::g_type& SingularGravityType::g() { return this->g_.get(); } void SingularGravityType::g(const g_type& x) { this->g_.set(x); } -void SingularGravityType::g(const g_optional& x) { this->g_ = x; } - -const SingularGravityType::axis_optional& SingularGravityType::axis() const { - return this->axis_; +const SingularGravityType::axis_type& SingularGravityType::axis() const { + return this->axis_.get(); } -SingularGravityType::axis_optional& SingularGravityType::axis() { - return this->axis_; +SingularGravityType::axis_type& SingularGravityType::axis() { + return this->axis_.get(); } void SingularGravityType::axis(const axis_type& x) { this->axis_.set(x); } -void SingularGravityType::axis(const axis_optional& x) { this->axis_ = x; } - // HarmonicForceType // @@ -2717,8 +2713,8 @@ LennardJonesForce::~LennardJonesForce() {} // SingularGravityType // -SingularGravityType::SingularGravityType() - : ::xml_schema::type(), g_(this), axis_(this) {} +SingularGravityType::SingularGravityType(const g_type& g, const axis_type& axis) + : ::xml_schema::type(), g_(g, this), axis_(axis, this) {} SingularGravityType::SingularGravityType(const SingularGravityType& x, ::xml_schema::flags f, @@ -2732,27 +2728,45 @@ SingularGravityType::SingularGravityType(const ::xercesc::DOMElement& e, g_(this), axis_(this) { if ((f & ::xml_schema::flags::base) == 0) { - ::xsd::cxx::xml::dom::parser p(e, false, false, true); + ::xsd::cxx::xml::dom::parser p(e, true, false, false); this->parse(p, f); } } void SingularGravityType::parse(::xsd::cxx::xml::dom::parser& p, ::xml_schema::flags f) { - while (p.more_attributes()) { - const ::xercesc::DOMAttr& i(p.next_attribute()); + for (; p.more_content(); p.next_content(false)) { + const ::xercesc::DOMElement& i(p.cur_element()); const ::xsd::cxx::xml::qualified_name n( ::xsd::cxx::xml::dom::name(i)); + // g + // if (n.name() == "g" && n.namespace_().empty()) { - this->g_.set(g_traits::create(i, f, this)); - continue; + if (!g_.present()) { + this->g_.set(g_traits::create(i, f, this)); + continue; + } } + // axis + // if (n.name() == "axis" && n.namespace_().empty()) { - this->axis_.set(axis_traits::create(i, f, this)); - continue; + if (!axis_.present()) { + this->axis_.set(axis_traits::create(i, f, this)); + continue; + } } + + break; + } + + if (!g_.present()) { + throw ::xsd::cxx::tree::expected_element("g", ""); + } + + if (!axis_.present()) { + throw ::xsd::cxx::tree::expected_element("axis", ""); } } @@ -4233,18 +4247,18 @@ void operator<<(::xercesc::DOMElement& e, const SingularGravityType& i) { // g // - if (i.g()) { - ::xercesc::DOMAttr& a(::xsd::cxx::xml::dom::create_attribute("g", e)); + { + ::xercesc::DOMElement& s(::xsd::cxx::xml::dom::create_element("g", e)); - a << ::xml_schema::as_decimal(*i.g()); + s << ::xml_schema::as_decimal(i.g()); } // axis // - if (i.axis()) { - ::xercesc::DOMAttr& a(::xsd::cxx::xml::dom::create_attribute("axis", e)); + { + ::xercesc::DOMElement& s(::xsd::cxx::xml::dom::create_element("axis", e)); - a << *i.axis(); + s << i.axis(); } } diff --git a/src/io/file/in/xml/input.hxx b/src/io/file/in/xml/input.hxx index 9412484e..fa38b28e 100644 --- a/src/io/file/in/xml/input.hxx +++ b/src/io/file/in/xml/input.hxx @@ -1513,36 +1513,30 @@ class SingularGravityType : public ::xml_schema::type { // g // typedef ::xml_schema::decimal g_type; - typedef ::xsd::cxx::tree::optional g_optional; typedef ::xsd::cxx::tree::traits g_traits; - const g_optional& g() const; + const g_type& g() const; - g_optional& g(); + g_type& g(); void g(const g_type& x); - void g(const g_optional& x); - // axis // typedef ::xml_schema::int_ axis_type; - typedef ::xsd::cxx::tree::optional axis_optional; typedef ::xsd::cxx::tree::traits axis_traits; - const axis_optional& axis() const; + const axis_type& axis() const; - axis_optional& axis(); + axis_type& axis(); void axis(const axis_type& x); - void axis(const axis_optional& x); - // Constructors. // - SingularGravityType(); + SingularGravityType(const g_type&, const axis_type&); SingularGravityType(const ::xercesc::DOMElement& e, ::xml_schema::flags f = 0, ::xml_schema::container* c = 0); @@ -1563,8 +1557,8 @@ class SingularGravityType : public ::xml_schema::type { void parse(::xsd::cxx::xml::dom::parser&, ::xml_schema::flags); protected: - g_optional g_; - axis_optional axis_; + ::xsd::cxx::tree::one g_; + ::xsd::cxx::tree::one axis_; }; class HarmonicForceType : public ::xml_schema::type { diff --git a/tests/XmlReaderTest.cpp b/tests/XmlReaderTest.cpp index 2578d284..c4cd87e0 100644 --- a/tests/XmlReaderTest.cpp +++ b/tests/XmlReaderTest.cpp @@ -15,7 +15,6 @@ Arguments arguments = { .t_end = 5, .delta_t = 0.0002, - .force_type = Arguments::LennardJones, .container_data = LinkedCellsConfig{.domain = {100, 100, 100}, .cutoff_radius = 3.0, From de07fb0eab5b6a0acf3c04457d6337e50f6fe1b8 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Fri, 24 Jan 2025 10:20:07 +0100 Subject: [PATCH 046/136] tests failing, need to add new default constructor --- tests/LinkedCellsContainerTest.cpp | 10 +++++----- tests/ThermostatTest.cpp | 16 ++++++++-------- tests/XmlReaderTest.cpp | 25 +++++++++++++------------ 3 files changed, 26 insertions(+), 25 deletions(-) diff --git a/tests/LinkedCellsContainerTest.cpp b/tests/LinkedCellsContainerTest.cpp index a5ed551e..93e550ee 100644 --- a/tests/LinkedCellsContainerTest.cpp +++ b/tests/LinkedCellsContainerTest.cpp @@ -187,8 +187,8 @@ TEST(LinkedCellsContainer, Size_addParticle_and_removeParticle) { EXPECT_EQ(container.size(), 1) << ".addParticle() did not increase .size() by 1."; - Particle pr; - container.singleIterator([&pr](Particle& q) { pr = q; }); + Particle pr{{}}; + container.singleIterator([&pr](const Particle& q) { pr = q; }); container.removeParticle(pr); EXPECT_EQ(container.size(), 0) @@ -290,9 +290,9 @@ TEST(LinkedCellsContainer, pairIterator) { container.pairIterator([&pairs, &count](Particle& p, Particle& q) { count++; - for (auto it = pairs.begin(); it != pairs.end(); ++it) { - if ((*(*it)[0] == p && *(*it)[1] == q) || - (*(*it)[0] == q && *(*it)[1] == p)) + for (auto & pair : pairs) { + if ((*pair[0] == p && *pair[1] == q) || + (*pair[0] == q && *pair[1] == p)) return; } diff --git a/tests/ThermostatTest.cpp b/tests/ThermostatTest.cpp index b2fb7fa4..d088028d 100644 --- a/tests/ThermostatTest.cpp +++ b/tests/ThermostatTest.cpp @@ -58,9 +58,9 @@ TEST(Thermostat, holding) { std::vector> singular_forces; for (auto config : arguments.singular_force_types) { if (std::holds_alternative(config)) { - const auto& [g] = std::get(config); + const auto& [g, a] = std::get(config); singular_forces.push_back( - std::move(std::make_unique(g))); + std::move(std::make_unique(g, a))); } else { SpdWrapper::get()->error("Unrecognized singular force"); } @@ -142,9 +142,9 @@ TEST(Thermostat, cooling) { std::vector> singular_forces; for (auto config : arguments.singular_force_types) { if (std::holds_alternative(config)) { - const auto& [g] = std::get(config); + const auto& [g, a] = std::get(config); singular_forces.push_back( - std::move(std::make_unique(g))); + std::move(std::make_unique(g, a))); } else { SpdWrapper::get()->error("Unrecognized singular force"); } @@ -217,9 +217,9 @@ TEST(Thermostat, heating) { std::vector> singular_forces; for (auto config : arguments.singular_force_types) { if (std::holds_alternative(config)) { - const auto& [g] = std::get(config); + const auto& [g, a] = std::get(config); singular_forces.push_back( - std::move(std::make_unique(g))); + std::move(std::make_unique(g, a))); } else { SpdWrapper::get()->error("Unrecognized singular force"); } @@ -295,9 +295,9 @@ TEST(Thermostat, gradual) { std::vector> singular_forces; for (auto config : arguments.singular_force_types) { if (std::holds_alternative(config)) { - const auto& [g] = std::get(config); + const auto& [g, a] = std::get(config); singular_forces.push_back( - std::move(std::make_unique(g))); + std::move(std::make_unique(g, a))); } else { SpdWrapper::get()->error("Unrecognized singular force"); } diff --git a/tests/XmlReaderTest.cpp b/tests/XmlReaderTest.cpp index c4cd87e0..5d6bbce2 100644 --- a/tests/XmlReaderTest.cpp +++ b/tests/XmlReaderTest.cpp @@ -3,14 +3,12 @@ #include #include "../src/io/file/in/xml/XmlReader.h" -#if 1 -#include "../src/io/file/in/xml/input.cxx" // It wants this idk why -#include "../src/io/file/in/xml/input.hxx" +#include "../src/io/file/in/xml/input.hxx" +#include "io/file/out/checkpoint-schema.cxx" +#include "io/file/out/checkpoint-schema.hxx" #include "spdlog/fmt/bundled/os.h" #include "testUtil.h" -#include "io/file/out/checkpoint-schema.hxx" -#include "io/file/out/checkpoint-schema.cxx" Arguments arguments = { .t_end = 5, @@ -44,32 +42,36 @@ TEST(XmlReader, failOnNonXml) { /** * @brief checks if cuboids and DirectSum containers are read correctly - * this test will only pass if it is executed via our build script due to hardcoded file paths + * this test will only pass if it is executed via our build script due to + * hardcoded file paths */ TEST(XmlReader, testCuboid) { - std::vector particles; XmlReader::read(particles, "../../../tests/test_cuboid.xml", arguments); EXPECT_EQ(particles.size(), 20); EXPECT_EQ(arguments.t_end, 15); EXPECT_EQ(arguments.delta_t, 0.015); - EXPECT_EQ(arguments.force_type, Arguments::LennardJones); + EXPECT_TRUE(std::holds_alternative( + arguments.interactive_force_types[0])); EXPECT_TRUE( std::holds_alternative(arguments.container_data)); } /** * @brief checks if both cuboids and spheroids are correct, LinkedCellsConfig - * this test will only pass if it is executed via our build script due to hardcoded file paths + * this test will only pass if it is executed via our build script due to + * hardcoded file paths */ TEST(XmlReader, testCuboidSpheroidLinkedCells) { std::vector particles; - XmlReader::read(particles, "../../../tests/test_cuboid_spheroid.xml", arguments); + XmlReader::read(particles, "../../../tests/test_cuboid_spheroid.xml", + arguments); EXPECT_EQ(particles.size(), 1257); EXPECT_EQ(arguments.t_end, 15); EXPECT_EQ(arguments.delta_t, 0.015); - EXPECT_EQ(arguments.force_type, Arguments::LennardJones); + EXPECT_TRUE(std::holds_alternative( + arguments.interactive_force_types[0])); EXPECT_TRUE( std::holds_alternative(arguments.container_data)); const auto &config = std::get(arguments.container_data); @@ -83,4 +85,3 @@ TEST(XmlReader, testCuboidSpheroidLinkedCells) { EXPECT_EQ(config.boundary_config.z_high, LinkedCellsConfig::Outflow); EXPECT_EQ(config.boundary_config.z_low, LinkedCellsConfig::Outflow); } -#endif \ No newline at end of file From acaf600ac9163a2ed29a42db15011a492e7b080c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Fri, 24 Jan 2025 15:37:17 +0100 Subject: [PATCH 047/136] first 10 inputs with influences --- input/week53_1_2xg.xml | 124 +++++++++++++++++++++++++++++++++ input/week53_2_4xg.xml | 124 +++++++++++++++++++++++++++++++++ input/week53_3_8xg.xml | 124 +++++++++++++++++++++++++++++++++ input/week53_4_quarterxg.xml | 124 +++++++++++++++++++++++++++++++++ input/week53_5_fluid.xml | 124 +++++++++++++++++++++++++++++++++ input/week53_5_wall.xml | 124 +++++++++++++++++++++++++++++++++ input/week53_6_fluid.xml | 124 +++++++++++++++++++++++++++++++++ input/week53_6_wall.xml | 124 +++++++++++++++++++++++++++++++++ input/week53_7_fluid.xml | 124 +++++++++++++++++++++++++++++++++ input/week53_7_wall.xml | 124 +++++++++++++++++++++++++++++++++ src/MolSim.cpp | 4 +- src/io/file/in/xml/XmlReader.h | 15 ++++ 12 files changed, 1256 insertions(+), 3 deletions(-) create mode 100644 input/week53_1_2xg.xml create mode 100644 input/week53_2_4xg.xml create mode 100644 input/week53_3_8xg.xml create mode 100644 input/week53_4_quarterxg.xml create mode 100644 input/week53_5_fluid.xml create mode 100644 input/week53_5_wall.xml create mode 100644 input/week53_6_fluid.xml create mode 100644 input/week53_6_wall.xml create mode 100644 input/week53_7_fluid.xml create mode 100644 input/week53_7_wall.xml diff --git a/input/week53_1_2xg.xml b/input/week53_1_2xg.xml new file mode 100644 index 00000000..e9c101a1 --- /dev/null +++ b/input/week53_1_2xg.xml @@ -0,0 +1,124 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week53_2_4xg.xml b/input/week53_2_4xg.xml new file mode 100644 index 00000000..f1b8baa0 --- /dev/null +++ b/input/week53_2_4xg.xml @@ -0,0 +1,124 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week53_3_8xg.xml b/input/week53_3_8xg.xml new file mode 100644 index 00000000..893626a6 --- /dev/null +++ b/input/week53_3_8xg.xml @@ -0,0 +1,124 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week53_4_quarterxg.xml b/input/week53_4_quarterxg.xml new file mode 100644 index 00000000..b396f25d --- /dev/null +++ b/input/week53_4_quarterxg.xml @@ -0,0 +1,124 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week53_5_fluid.xml b/input/week53_5_fluid.xml new file mode 100644 index 00000000..c3f1f003 --- /dev/null +++ b/input/week53_5_fluid.xml @@ -0,0 +1,124 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 2.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week53_5_wall.xml b/input/week53_5_wall.xml new file mode 100644 index 00000000..b58f38f7 --- /dev/null +++ b/input/week53_5_wall.xml @@ -0,0 +1,124 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 2.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 2.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week53_6_fluid.xml b/input/week53_6_fluid.xml new file mode 100644 index 00000000..17a8a645 --- /dev/null +++ b/input/week53_6_fluid.xml @@ -0,0 +1,124 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 4.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week53_6_wall.xml b/input/week53_6_wall.xml new file mode 100644 index 00000000..2eb31c2c --- /dev/null +++ b/input/week53_6_wall.xml @@ -0,0 +1,124 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 4.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 4.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week53_7_fluid.xml b/input/week53_7_fluid.xml new file mode 100644 index 00000000..65c32b33 --- /dev/null +++ b/input/week53_7_fluid.xml @@ -0,0 +1,124 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 0.5 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week53_7_wall.xml b/input/week53_7_wall.xml new file mode 100644 index 00000000..a41d0b8d --- /dev/null +++ b/input/week53_7_wall.xml @@ -0,0 +1,124 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 0.5 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 0.5 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/src/MolSim.cpp b/src/MolSim.cpp index a22f12f6..2e6f96da 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -130,7 +130,6 @@ int main(const int argc, char* argv[]) { double next_output_time = 0; spdlog::stopwatch stopwatch; auto time_of_last_mups = start_time; - auto iteration_of_last_mups = 0; Statistics statistics( arguments.statistics_config.x_bins, arguments.statistics_config.y_bins, *container, @@ -143,7 +142,7 @@ int main(const int argc, char* argv[]) { verlet_integrator.step(*container); if (arguments.use_thermostat) { if (iteration % thermostat->n_thermostat == 0 && iteration > 0) { - SpdWrapper::get()->info("Applying thermostat in iteration [{}] / time [{:.4}/{}]", iteration, current_time, arguments.t_end); + //SpdWrapper::get()->info("Applying thermostat in iteration [{}] / time [{:.4}/{}]", iteration, current_time, arguments.t_end); thermostat->setTemperature(*container); } } @@ -191,7 +190,6 @@ int main(const int argc, char* argv[]) { .count(); double mmups = particle_updates * (1.0 / static_cast(microseconds)); - iteration_of_last_mups = iteration; time_of_last_mups = current_time_hrc; particle_updates = 0; diff --git a/src/io/file/in/xml/XmlReader.h b/src/io/file/in/xml/XmlReader.h index 3edbe444..c8be6982 100644 --- a/src/io/file/in/xml/XmlReader.h +++ b/src/io/file/in/xml/XmlReader.h @@ -57,6 +57,21 @@ class XmlReader { std::vector& particles); }; +/** + * @brief validates that the number of bins are correct and not smaller than 1 and the output time is larger than 0 + */ +inline void validateStatisticsInput(const StatisticsConfig& stats) { + if (stats.x_bins < 1 || stats.y_bins < 1) { + SpdWrapper::get()->error("Number of x-bins ({}) or y-bins ({}) is too small", stats.x_bins, stats.y_bins); + throw std::runtime_error("Number of x-bins or y-bins is too small"); + } + + if (stats.output_interval < 1) { + SpdWrapper::get()->error("Output interval for the statistics is too small ({})", stats.output_interval); + throw std::runtime_error("Output interval for the statistics is too small"); + } +} + /** * @brief ensures the input files are valid (not empty, extension, path) * @param path the path pointing to the file From 09026165e6058598fbf02e5c85d540a8156dea60 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Fri, 24 Jan 2025 18:11:43 +0100 Subject: [PATCH 048/136] more inputs --- input/week54_small_profiling.xml | 124 +++++++++++++++++++++++++++++++ input/week5_actual3.xml | 100 +++++++++++++++++++++++++ src/MolSim.cpp | 2 +- src/io/file/out/CSVWriter.h | 2 +- 4 files changed, 226 insertions(+), 2 deletions(-) create mode 100644 input/week54_small_profiling.xml create mode 100644 input/week5_actual3.xml diff --git a/input/week54_small_profiling.xml b/input/week54_small_profiling.xml new file mode 100644 index 00000000..92d8edcc --- /dev/null +++ b/input/week54_small_profiling.xml @@ -0,0 +1,124 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.0005 + 10 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week5_actual3.xml b/input/week5_actual3.xml new file mode 100644 index 00000000..df85a1f2 --- /dev/null +++ b/input/week5_actual3.xml @@ -0,0 +1,100 @@ + + + + + + + 60 + 60 + 60 + + 3.6 + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.0005 + 100 + false + + 1 + 1 + 100000000 + + + + + + 0.0 + 0.0 + 0.0 + + + 0.6 + 0.6 + 0.6 + + + 50 + 20 + 50 + + 1 + 1.2 + 1.0 + 1.0 + 1.2 + 0.1 + + + + 0 + 0 + 0 + + + 0.6 + 24.6 + 0.6 + + + 50 + 20 + 50 + + 2 + 1.2 + 2.0 + 1.0 + 1.1 + 0.1 + + + + 40 + 1000 + + \ No newline at end of file diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 2e6f96da..173566f7 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -85,7 +85,7 @@ int main(const int argc, char* argv[]) { SpdWrapper::get()->error("Unrecognized container type"); throw std::runtime_error("Unrecognized container type"); } - std::cout << particles.size() << " particles" << std::endl; + SpdWrapper::get()->info("{} particles", particles.size()); std::vector> interactive_forces; for (auto& config : arguments.interactive_force_types) { if (std::holds_alternative(config)) { diff --git a/src/io/file/out/CSVWriter.h b/src/io/file/out/CSVWriter.h index 8885d7a0..9c12cad0 100644 --- a/src/io/file/out/CSVWriter.h +++ b/src/io/file/out/CSVWriter.h @@ -14,7 +14,7 @@ class CSVWriter { explicit CSVWriter(const std::string& fileName) { file.open(fileName); if (!file.is_open()) { - SpdWrapper::get()->error("Failed to open CSV file"); + SpdWrapper::get()->error("Failed to open CSV output file"); throw std::ios_base::failure("Failed to open file"); } } From a8abd61029a344eaa869068d8281781813c68e5d Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Fri, 24 Jan 2025 20:03:48 +0100 Subject: [PATCH 049/136] still segfault, lifetimes work --- input/week51.xml | 4 +- src/defs/Generators/MembraneGenerator.cpp | 35 ++++++-- src/defs/Particle.cpp | 8 +- src/defs/Particle.h | 13 +-- src/defs/types.h | 1 + src/forces/HarmonicForce.cpp | 22 ++++- src/forces/HarmonicForce.h | 8 +- src/forces/LennardJones.cpp | 2 +- src/forces/LennardJonesCutoff.cpp | 1 + src/forces/SingularGravity.cpp | 2 +- src/utils/ArrayUtils.h | 17 ++++ tests/MembraneTest.cpp | 99 ++++++++++++++++++++++- tests/testUtil.h | 11 +++ 13 files changed, 195 insertions(+), 28 deletions(-) diff --git a/input/week51.xml b/input/week51.xml index 19a52b8d..ce9e7e1b 100644 --- a/input/week51.xml +++ b/input/week51.xml @@ -35,7 +35,7 @@ - -12.44 + -0.001 2 @@ -85,7 +85,7 @@ 15 15 - 1.5 + 15 50 diff --git a/src/defs/Generators/MembraneGenerator.cpp b/src/defs/Generators/MembraneGenerator.cpp index 0945ef8d..bc2bce65 100644 --- a/src/defs/Generators/MembraneGenerator.cpp +++ b/src/defs/Generators/MembraneGenerator.cpp @@ -64,8 +64,13 @@ void MembraneGenerator::generate(std::vector &particles) { std::array V = initialVelocity + maxwellBoltzmannDistributedVelocity(mv, twoD ? 2 : 3); - particles.emplace_back(position, V, m, epsilon, sigma, type); - // SpdWrapper::get()->info("{}, {}, {}", i, j, k); + // So we cant directly emplace here beceause for molecules we need + // ownership of the neighbour and therefore the particle later on + Particle particle(position, V, m, epsilon, sigma, type); + // particles.emplace_back(position, V, m, epsilon, sigma, type); + // and then we transfer ownership to the particles vector + particles.push_back(std::move(particle)); + // SpdWrapper::get()->info("{}, {}, {}", i, j, k); for (ivec3 vec : indeces) { if (ivec3{i, j, k} == vec) { SpdWrapper::get()->info("{}, {}, {} matched index {}", i, j, k, @@ -76,8 +81,13 @@ void MembraneGenerator::generate(std::vector &particles) { } } } -#define MEM -#ifdef MEM + + // Create shared_ptr for each particle for ownershipp + // std::vector> shared_particles; + // for (auto &particle : particles) { + // shared_particles.push_back(std::make_shared(particle)); + // } + for (int i = 0; i < dimensions[0]; i++) { for (int j = 0; j < dimensions[1]; j++) { for (int k = 0; k < dimensions[2]; k++) { @@ -101,8 +111,9 @@ void MembraneGenerator::generate(std::vector &particles) { const long neighborIndex = ni * dimensions[1] * dimensions[2] + nj * dimensions[2] + nk; const bool isDiagonal = (di != 0) + (dj != 0) + (dk != 0) > 1; + const auto &neighbor_particle = particles[neighborIndex]; particles[currentIndex].pushBackNeighbour( - isDiagonal, particles[neighborIndex]); + isDiagonal, std::make_shared(neighbor_particle)); } } } @@ -110,9 +121,19 @@ void MembraneGenerator::generate(std::vector &particles) { } } } -#endif - DEBUG_PRINT("particles: " + std::to_string(particles.size())); + + for (Particle &particle : particles) { + SpdWrapper::get()->info("Number of neighbours {}", + particle.getNeighbours().size()); + for (auto &n : particle.getNeighbours()) { + if (!n.second) { + SpdWrapper::get()->info("Expired pointer ---------"); + } else { + SpdWrapper::get()->info("+++++++++++++++++++++++++++"); + } + } + } } std::vector MembraneGenerator::getIndeces() const { return ids; } diff --git a/src/defs/Particle.cpp b/src/defs/Particle.cpp index da268aa2..227fa9c2 100644 --- a/src/defs/Particle.cpp +++ b/src/defs/Particle.cpp @@ -84,7 +84,7 @@ double Particle::getEpsilon() const { return epsilon; } double Particle::getSigma() const { return sigma; } -const std::vector>> & +const std::vector>> & Particle::getNeighbours() const { return neighbours; } @@ -101,9 +101,9 @@ void Particle::setEpsilon(const double &_epsilon) { epsilon = _epsilon; } void Particle::setSigma(const double &_sigma) { sigma = _sigma; } -void Particle::pushBackNeighbour(bool diag, Particle &particle) { - auto nptr = std::make_shared(particle); - neighbours.emplace_back(diag, nptr); +void Particle::pushBackNeighbour(bool diag, + const std::shared_ptr &particle) { + neighbours.push_back({diag, particle}); } void Particle::addV(const dvec3 &V) { v = v + V; } diff --git a/src/defs/Particle.h b/src/defs/Particle.h index b2f975d7..c4c28a23 100644 --- a/src/defs/Particle.h +++ b/src/defs/Particle.h @@ -67,7 +67,7 @@ class Particle final { /** * neighbouring cells for the membranes */ - std::vector>> neighbours; + std::vector>> neighbours; public: explicit Particle(int type = 0); @@ -87,9 +87,10 @@ class Particle final { const std::array &f_arg, const std::array &old_f_arg, double m_arg, int type_arg, double epsilon_arg, double sigma_arg); - - Particle() - : neighbours(std::vector>>()) {} + // ambiguous overload? + // Particle() + // : neighbours(std::vector>>()) + // {} ~Particle(); @@ -109,7 +110,7 @@ class Particle final { [[nodiscard]] double getSigma() const; - [[nodiscard]] const std::vector>> & + [[nodiscard]] const std::vector>> & getNeighbours() const; void setF(const std::array &F); @@ -124,7 +125,7 @@ class Particle final { void setSigma(const double &sigma); - void pushBackNeighbour(bool diag, Particle &particle); + void pushBackNeighbour(bool diag, const std::shared_ptr &particle); void updateForceInTime(); diff --git a/src/defs/types.h b/src/defs/types.h index ff07f1be..e7019001 100644 --- a/src/defs/types.h +++ b/src/defs/types.h @@ -11,4 +11,5 @@ using dvec3 = std::array; using ivec3 = std::array; +#define POW2_1_6 std::pow(2.0, 1.0 / 6.0) #endif // TYPES_H diff --git a/src/forces/HarmonicForce.cpp b/src/forces/HarmonicForce.cpp index 851a7c3b..b605231b 100644 --- a/src/forces/HarmonicForce.cpp +++ b/src/forces/HarmonicForce.cpp @@ -8,13 +8,31 @@ #include "utils/SpdWrapper.h" dvec3 HarmonicForce::applyForce(const Particle& p) const { - SpdWrapper::get()->info("Applying harmonic force"); + SpdWrapper::get()->info("HarmonicForce::applyForce() on {} neighbours", + p.getNeighbours().size()); dvec3 force_acc = {0.0, 0.0, 0.0}; for (const auto& [fst, snd_ptr] : p.getNeighbours()) { - if (const auto snd = snd_ptr.lock()) { + if (snd_ptr) { + const auto snd = snd_ptr; + SpdWrapper::get()->info( + "Harmonic force between Particle {} and neighbour particle {}", + p.getId(), snd->getId()); dvec3 rv = snd->getX() - p.getX(); + + bool lower = false; + for (const double d : rv) { + if (d < 0.0) { + lower = true; + } + } + if (lower == false) { + continue; + } + const double r = ArrayUtils::L2Norm(rv); force_acc = force_acc + k * (r - (fst ? sr_0 : r_0)) * ((1.0 / r) * rv); + } else { + SpdWrapper::get()->error("Nullptr found"); } } return force_acc; diff --git a/src/forces/HarmonicForce.h b/src/forces/HarmonicForce.h index e67dcacc..3e5e48a9 100644 --- a/src/forces/HarmonicForce.h +++ b/src/forces/HarmonicForce.h @@ -8,14 +8,16 @@ #include "SingularForce.h" -class HarmonicForce : public SingularForce { +class HarmonicForce final : public SingularForce { private: double k{}; double r_0{}; - double sr_0 = std::sqrt(2) * r_0; + double sr_0{}; public: - explicit HarmonicForce(const double k, const double r_0) : k(k), r_0(r_0) {} + explicit HarmonicForce(const double k, const double r_0) : k(k), r_0(r_0) { + sr_0 = std::sqrt(2) * r_0; + } [[nodiscard]] dvec3 applyForce(const Particle& p) const override; }; diff --git a/src/forces/LennardJones.cpp b/src/forces/LennardJones.cpp index d7e6d3f6..974d560d 100644 --- a/src/forces/LennardJones.cpp +++ b/src/forces/LennardJones.cpp @@ -11,7 +11,7 @@ dvec3 LennardJones::directionalForce(Particle& p1, Particle& p2) const { const double r = ArrayUtils::L2Norm(rv); const double sigma = (p1.getSigma() + p2.getSigma()) / 2; if (r > sigma * 1.1225) { - return {0, 0, 0}; + return {0, 0, 0}; // TODO remove } const double epsilon = std::sqrt(p1.getEpsilon() * p2.getEpsilon()); const double sr = sigma / r; diff --git a/src/forces/LennardJonesCutoff.cpp b/src/forces/LennardJonesCutoff.cpp index a4307290..99625a8e 100644 --- a/src/forces/LennardJonesCutoff.cpp +++ b/src/forces/LennardJonesCutoff.cpp @@ -5,6 +5,7 @@ #include "LennardJonesCutoff.h" #include "utils/ArrayUtils.h" + dvec3 LennardJonesCutoff::directionalForce(Particle& p1, Particle& p2) const { const dvec3 rv = p2.getX() - p1.getX(); const double r = ArrayUtils::L2Norm(rv); diff --git a/src/forces/SingularGravity.cpp b/src/forces/SingularGravity.cpp index d988754f..75cd5cb1 100644 --- a/src/forces/SingularGravity.cpp +++ b/src/forces/SingularGravity.cpp @@ -4,7 +4,7 @@ #include "SingularGravity.h" SingularGravity::SingularGravity(const double g, const int axis) - : g(g), axis(0) {}; + : g(g), axis(axis) {}; dvec3 SingularGravity::applyForce(const Particle& p) const { dvec3 force{0.0, 0.0, 0.0}; diff --git a/src/utils/ArrayUtils.h b/src/utils/ArrayUtils.h index 263529d9..c3e32d9b 100644 --- a/src/utils/ArrayUtils.h +++ b/src/utils/ArrayUtils.h @@ -184,6 +184,23 @@ auto L2InnerProduct(const Container &c) { return std::accumulate(std::cbegin(c), std::cend(c), 0.0, [](auto a, auto b) { return a + b * b; }); } + +// TODO +template +auto getSigns(const Container &c) { + std::vector signs; + for (size_t i = 0; i < c.size(); ++i) { + if (c[i] > 0) { + signs[i] = 1; + } else if (c[i] < 0) { + signs[i] = -1; + } else { + signs[i] = 0; + } + } + return signs; +} + } // namespace ArrayUtils /** diff --git a/tests/MembraneTest.cpp b/tests/MembraneTest.cpp index afe151d7..85fc93ec 100644 --- a/tests/MembraneTest.cpp +++ b/tests/MembraneTest.cpp @@ -3,16 +3,19 @@ // #include +#include #include #include "defs/Generators/MembraneGenerator.h" #include "defs/containers/LinkedCellsContainer.h" +#include "forces/HarmonicForce.h" +#include "utils/ArrayUtils.h" /** * Tests that each particle has the correct number of neighbours for the full * 3x3 case */ -TEST(Membrane, 3x3) { +TEST(Membrane, 3x3x3) { std::vector particles; MembraneGenerator membrane_generator({0, 0, 0}, {3, 3, 3}, 1.1225, 1.0, {0, 0, 0}, 0.0, 5.0, 1.0, 1, false, {}); @@ -34,7 +37,7 @@ TEST(Membrane, 3x3) { * Test that neighbours get correctly translated to the linkedcellscontainer * (Technically this is fixed by default constructor) */ -TEST(Membrane, LC3x3) { +TEST(Membrane, LC3x3x3) { constexpr LinkedCellsConfig linked_cells_config = { .domain = {10, 10, 10}, .cutoff_radius = 3.0, @@ -47,14 +50,25 @@ TEST(Membrane, LC3x3) { .z_high = LinkedCellsConfig::Outflow, .z_low = LinkedCellsConfig::Outflow, }, + }; std::vector particles; + std::vector> forces; + forces.push_back(std::make_unique(300, 2.2)); + MembraneGenerator membrane_generator({0, 0, 0}, {3, 3, 3}, 1.1225, 1.0, {0, 0, 0}, 0.0, 5.0, 1.0, 1, false, {}); membrane_generator.generate(particles); for (Particle& p : particles) { SpdWrapper::get()->info("Neighbours: {}", p.getNeighbours().size()); + for (auto& n : p.getNeighbours()) { + if (!n.second) { + SpdWrapper::get()->info("11111111111111 Expired pointer ---------"); + } else { + SpdWrapper::get()->info("+++++++++++++++++++++++++++"); + } + } } LinkedCellsContainer linked_cells(linked_cells_config); linked_cells.addParticles(particles); @@ -63,6 +77,87 @@ TEST(Membrane, LC3x3) { for (Particle& particle : cell) { SpdWrapper::get()->info("Number of neighbours {}", particle.getNeighbours().size()); + for (auto& n : particle.getNeighbours()) { + if (!n.second) { + SpdWrapper::get()->info("Expired pointer ---------"); + } else { + SpdWrapper::get()->info("+++++++++++++++++++++++++++"); + } + } } } + double t = 0; + linked_cells.singleIterator([&](Particle& p) { + dvec3 f = {0, 0, 0}; + for (auto& force : forces) { + SpdWrapper::get()->info("Apply force"); + f = f + force->applyForce(p); + } + p.addF(f); + }); +} + + +/** + * Test that neighbours get correctly translated to the linkedcellscontainer + * (Technically this is fixed by default constructor) + */ +TEST(Membrane, LC3x3) { + constexpr LinkedCellsConfig linked_cells_config = { + .domain = {10, 10, 10}, + .cutoff_radius = 3.0, + .boundary_config = + { + .x_high = LinkedCellsConfig::Outflow, + .x_low = LinkedCellsConfig::Outflow, + .y_high = LinkedCellsConfig::Outflow, + .y_low = LinkedCellsConfig::Outflow, + .z_high = LinkedCellsConfig::Outflow, + .z_low = LinkedCellsConfig::Outflow, + }, + + }; + std::vector particles; + + std::vector> forces; + forces.push_back(std::make_unique(300, 2.2)); + + MembraneGenerator membrane_generator({0, 0, 0}, {3, 3, 1}, 1.1225, 1.0, + {0, 0, 0}, 0.0, 5.0, 1.0, 1, true, {}); + membrane_generator.generate(particles); + for (Particle& p : particles) { + SpdWrapper::get()->info("Neighbours: {}", p.getNeighbours().size()); + for (auto& n : p.getNeighbours()) { + if (!n.second) { + SpdWrapper::get()->info("11111111111111 Expired pointer ---------"); + } else { + SpdWrapper::get()->info("+++++++++++++++++++++++++++"); + } + } + } + LinkedCellsContainer linked_cells(linked_cells_config); + linked_cells.addParticles(particles); + linked_cells.imposeInvariant(); + for (auto& cell : linked_cells.getCells()) { + for (Particle& particle : cell) { + SpdWrapper::get()->info("Number of neighbours {}", + particle.getNeighbours().size()); + for (auto& n : particle.getNeighbours()) { + if (!n.second) { + SpdWrapper::get()->info("Expired pointer ---------"); + } else { + SpdWrapper::get()->info("+++++++++++++++++++++++++++"); + } + } + } + } + double t = 0; + linked_cells.singleIterator([&](Particle& p) { + dvec3 f = {0, 0, 0}; + for (auto& force : forces) { + SpdWrapper::get()->info("Apply force"); + f = f + force->applyForce(p); + } + p.addF(f); + }); } \ No newline at end of file diff --git a/tests/testUtil.h b/tests/testUtil.h index fb8bc1c8..584cf493 100644 --- a/tests/testUtil.h +++ b/tests/testUtil.h @@ -43,4 +43,15 @@ inline void EXPECT_IVEC3_EQ(const ivec3& a, const ivec3& b) { for (size_t i = 0; i < a.size(); ++i) { EXPECT_EQ(a[i], b[i]) << "Elements at index " << i << " are not equal"; } +} + +/** + * @brief checks if a list contains an element + * @tparam T template type T + * @param elt query element + * @param list list possibly containing elt + */ +template +void VEC_CONTAINS(const T elt, const std::vector& list) { + EXPECT_TRUE(std::find(list.begin(), list.end(), elt)); } \ No newline at end of file From a94fe6d12a26c0275a6f7cf6f60c3c115f543402 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Fri, 24 Jan 2025 22:28:25 +0100 Subject: [PATCH 050/136] xml failing? --- input/input.xsd | 4 + input/week51.xml | 2 +- src/CMakeLists.txt | 4 +- src/MolSim.cpp | 24 +++-- src/defs/Simulation.h | 5 +- src/forces/LennardJones.cpp | 3 - src/forces/LennardJonesCutoff.h | 19 ---- ...esCutoff.cpp => TruncatedLennardJones.cpp} | 7 +- src/forces/TruncatedLennardJones.h | 16 +++ src/io/file/in/xml/XmlReader.cpp | 5 +- src/io/file/in/xml/input.cxx | 102 +++++++++++++++++- src/io/file/in/xml/input.hxx | 57 ++++++++++ src/io/file/out/checkpoint-schema.hxx | 2 +- 13 files changed, 206 insertions(+), 44 deletions(-) delete mode 100644 src/forces/LennardJonesCutoff.h rename src/forces/{LennardJonesCutoff.cpp => TruncatedLennardJones.cpp} (73%) create mode 100644 src/forces/TruncatedLennardJones.h diff --git a/input/input.xsd b/input/input.xsd index ef2cc600..33cce1b6 100644 --- a/input/input.xsd +++ b/input/input.xsd @@ -159,6 +159,7 @@ + @@ -168,6 +169,9 @@ + + + diff --git a/input/week51.xml b/input/week51.xml index ce9e7e1b..65735220 100644 --- a/input/week51.xml +++ b/input/week51.xml @@ -33,7 +33,7 @@ - + -0.001 2 diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 2a7363cf..3ff18f84 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -13,8 +13,8 @@ add_library(MolSimLib ${MY_SRC} forces/HarmonicForce.cpp forces/HarmonicForce.h - forces/LennardJonesCutoff.cpp - forces/LennardJonesCutoff.h + forces/TruncatedLennardJones.cpp + forces/TruncatedLennardJones.h forces/IndexForce.cpp forces/IndexForce.h ) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 07af95b0..ac96e5d5 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -10,6 +10,7 @@ #include "forces/IndexForce.h" #include "forces/LennardJones.h" #include "forces/SingularGravity.h" +#include "forces/TruncatedLennardJones.h" #include "io/CLArgumentParser.h" #include "io/file/in/xml/XmlReader.h" #include "io/file/out/OutputHelper.h" @@ -102,7 +103,11 @@ int main(const int argc, char* argv[]) { interactive_forces.push_back(std::make_unique()); } else if (std::holds_alternative(config)) { interactive_forces.push_back(std::make_unique()); - } else { + } else if (std::holds_alternative(config)) { + interactive_forces.push_back(std::make_unique()); + } + + else { SpdWrapper::get()->error("Unrecognized interactive_force_type"); } } @@ -110,9 +115,9 @@ int main(const int argc, char* argv[]) { std::vector> singular_forces; for (auto config : arguments.singular_force_types) { if (std::holds_alternative(config)) { - const auto& [g,a] = std::get(config); + const auto& [g, a] = std::get(config); singular_forces.push_back( - std::move(std::make_unique(g,a))); + std::move(std::make_unique(g, a))); } else if (std::holds_alternative(config)) { const auto& [r, k] = std::get(config); singular_forces.push_back( @@ -147,8 +152,10 @@ int main(const int argc, char* argv[]) { Statistics statistics( arguments.statistics_config.x_bins, arguments.statistics_config.y_bins, *container, - outputDirectory + "/" + arguments.statistics_config.density_output_location, - outputDirectory + "/" + arguments.statistics_config.velocity_output_location); + outputDirectory + "/" + + arguments.statistics_config.density_output_location, + outputDirectory + "/" + + arguments.statistics_config.velocity_output_location); #endif @@ -156,7 +163,8 @@ int main(const int argc, char* argv[]) { verlet_integrator.step(*container); if (arguments.use_thermostat) { if (iteration % thermostat->n_thermostat == 0 && iteration > 0) { - //SpdWrapper::get()->info("Applying thermostat in iteration [{}] / time [{:.4}/{}]", iteration, current_time, arguments.t_end); + // SpdWrapper::get()->info("Applying thermostat in iteration [{}] / time + // [{:.4}/{}]", iteration, current_time, arguments.t_end); thermostat->setTemperature(*container); } } @@ -202,8 +210,8 @@ int main(const int argc, char* argv[]) { std::chrono::duration_cast( current_time_hrc - time_of_last_mups) .count(); - double mmups = particle_updates * - (1.0 / static_cast(microseconds)); + double mmups = + particle_updates * (1.0 / static_cast(microseconds)); time_of_last_mups = current_time_hrc; particle_updates = 0; diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index 412a09ff..d17c2338 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -55,6 +55,8 @@ struct HarmonicForceConfig { struct LennardJonesConfig {}; +struct TruncatedLennardJonesConfig {}; + struct GravityConfig {}; /** @@ -84,7 +86,8 @@ struct StatisticsConfig { struct Arguments { using SingularForceTypes = std::variant; - using InteractiveForceTypes = std::variant; + using InteractiveForceTypes = std::variant; double t_end; double delta_t; ThermostatConfig thermostat_config; diff --git a/src/forces/LennardJones.cpp b/src/forces/LennardJones.cpp index 72b9a961..6d47c250 100644 --- a/src/forces/LennardJones.cpp +++ b/src/forces/LennardJones.cpp @@ -9,9 +9,6 @@ dvec3 LennardJones::directionalForce(Particle& p1, Particle& p2) const { const dvec3 r = p2.getX() - p1.getX(); const double rsquared = r[0] * r[0] + r[1] * r[1] + r[2] * r[2]; - if (rsquared > sigma * 1.1225) { - return {0, 0, 0}; // TODO remove - } const double sigmasquareddivrsquared = std::pow(p1.getSigma() + p2.getSigma(), 2) / (4 * rsquared); const double epsilon = std::sqrt(p1.getEpsilon() * p2.getEpsilon()); diff --git a/src/forces/LennardJonesCutoff.h b/src/forces/LennardJonesCutoff.h deleted file mode 100644 index 5057cf12..00000000 --- a/src/forces/LennardJonesCutoff.h +++ /dev/null @@ -1,19 +0,0 @@ -// -// Created by jkr on 12/25/24. -// - -#ifndef LENNARDJONESCUTOFF_H -#define LENNARDJONESCUTOFF_H -#include "InteractiveForce.h" - -class LennardJonesCutoff final : public InteractiveForce { - private: - double r_cutoff{}; - - public: - explicit LennardJonesCutoff(const double r_cutoff) : r_cutoff(r_cutoff) {} - - dvec3 directionalForce(Particle& p1, Particle& p2) const override; -}; - -#endif // LENNARDJONESCUTOFF_H diff --git a/src/forces/LennardJonesCutoff.cpp b/src/forces/TruncatedLennardJones.cpp similarity index 73% rename from src/forces/LennardJonesCutoff.cpp rename to src/forces/TruncatedLennardJones.cpp index 99625a8e..22050952 100644 --- a/src/forces/LennardJonesCutoff.cpp +++ b/src/forces/TruncatedLennardJones.cpp @@ -2,15 +2,16 @@ // Created by jkr on 12/25/24. // -#include "LennardJonesCutoff.h" +#include "TruncatedLennardJones.h" #include "utils/ArrayUtils.h" -dvec3 LennardJonesCutoff::directionalForce(Particle& p1, Particle& p2) const { +dvec3 TruncatedLennardJones::directionalForce(Particle& p1, + Particle& p2) const { const dvec3 rv = p2.getX() - p1.getX(); const double r = ArrayUtils::L2Norm(rv); const double sigma = (p1.getSigma() + p2.getSigma()) / 2; - if (r > sigma * 1.1225) { + if (r >= sigma * 1.1225) { return {0, 0, 0}; } const double epsilon = std::sqrt(p1.getEpsilon() * p2.getEpsilon()); diff --git a/src/forces/TruncatedLennardJones.h b/src/forces/TruncatedLennardJones.h new file mode 100644 index 00000000..0ddeb829 --- /dev/null +++ b/src/forces/TruncatedLennardJones.h @@ -0,0 +1,16 @@ +// +// Created by jkr on 12/25/24. +// + +#ifndef TRUNCATEDLENNARDJONES_H +#define TRUNCATEDLENNARDJONES_H +#include "InteractiveForce.h" + +class TruncatedLennardJones final : public InteractiveForce { + public: + explicit TruncatedLennardJones() = default; + + dvec3 directionalForce(Particle& p1, Particle& p2) const override; +}; + +#endif // TRUNCATEDLENNARDJONES_H diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index d3ef8f52..bd0d2c31 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -72,9 +72,8 @@ void XmlReader::read(std::vector& particles, SpdWrapper::get()->info("Adding singular gravity on axis {}", singular_force.SingularGravity()->axis()); simulation_parameters.singular_force_types.emplace_back( - SingularGravityConfig{ - singular_force.SingularGravity()->g(), - singular_force.SingularGravity()->axis()}); + SingularGravityConfig{singular_force.SingularGravity()->g(), + singular_force.SingularGravity()->axis()}); } if (auto& singular_force = metadata.force(); singular_force.HarmonicForce().present()) { diff --git a/src/io/file/in/xml/input.cxx b/src/io/file/in/xml/input.cxx index 6d09504b..8b414ee8 100644 --- a/src/io/file/in/xml/input.cxx +++ b/src/io/file/in/xml/input.cxx @@ -816,12 +816,40 @@ void ForceType::IndexForce(::std::auto_ptr x) { this->IndexForce_.set(x); } +const ForceType::TruncatedLennardJonesForce_optional& +ForceType::TruncatedLennardJonesForce() const { + return this->TruncatedLennardJonesForce_; +} + +ForceType::TruncatedLennardJonesForce_optional& +ForceType::TruncatedLennardJonesForce() { + return this->TruncatedLennardJonesForce_; +} + +void ForceType::TruncatedLennardJonesForce( + const TruncatedLennardJonesForce_type& x) { + this->TruncatedLennardJonesForce_.set(x); +} + +void ForceType::TruncatedLennardJonesForce( + const TruncatedLennardJonesForce_optional& x) { + this->TruncatedLennardJonesForce_ = x; +} + +void ForceType::TruncatedLennardJonesForce( + ::std::auto_ptr x) { + this->TruncatedLennardJonesForce_.set(x); +} + // GravityType // // LennardJonesForce // +// TruncatedLennardJonesForceType +// + // SingularGravityType // @@ -2724,7 +2752,8 @@ ForceType::ForceType() LennardJones_(this), SingularGravity_(this), HarmonicForce_(this), - IndexForce_(this) {} + IndexForce_(this), + TruncatedLennardJonesForce_(this) {} ForceType::ForceType(const ForceType& x, ::xml_schema::flags f, ::xml_schema::container* c) @@ -2733,7 +2762,8 @@ ForceType::ForceType(const ForceType& x, ::xml_schema::flags f, LennardJones_(x.LennardJones_, f, this), SingularGravity_(x.SingularGravity_, f, this), HarmonicForce_(x.HarmonicForce_, f, this), - IndexForce_(x.IndexForce_, f, this) {} + IndexForce_(x.IndexForce_, f, this), + TruncatedLennardJonesForce_(x.TruncatedLennardJonesForce_, f, this) {} ForceType::ForceType(const ::xercesc::DOMElement& e, ::xml_schema::flags f, ::xml_schema::container* c) @@ -2742,7 +2772,8 @@ ForceType::ForceType(const ::xercesc::DOMElement& e, ::xml_schema::flags f, LennardJones_(this), SingularGravity_(this), HarmonicForce_(this), - IndexForce_(this) { + IndexForce_(this), + TruncatedLennardJonesForce_(this) { if ((f & ::xml_schema::flags::base) == 0) { ::xsd::cxx::xml::dom::parser p(e, true, false, false); this->parse(p, f); @@ -2814,6 +2845,18 @@ void ForceType::parse(::xsd::cxx::xml::dom::parser& p, } } + // TruncatedLennardJonesForce + // + if (n.name() == "TruncatedLennardJonesForce" && n.namespace_().empty()) { + ::std::auto_ptr r( + TruncatedLennardJonesForce_traits::create(i, f, this)); + + if (!this->TruncatedLennardJonesForce_) { + this->TruncatedLennardJonesForce_.set(r); + continue; + } + } + break; } } @@ -2831,6 +2874,7 @@ ForceType& ForceType::operator=(const ForceType& x) { this->SingularGravity_ = x.SingularGravity_; this->HarmonicForce_ = x.HarmonicForce_; this->IndexForce_ = x.IndexForce_; + this->TruncatedLennardJonesForce_ = x.TruncatedLennardJonesForce_; } return *this; @@ -2899,6 +2943,39 @@ LennardJonesForce* LennardJonesForce::_clone(::xml_schema::flags f, LennardJonesForce::~LennardJonesForce() {} +// TruncatedLennardJonesForceType +// + +TruncatedLennardJonesForceType::TruncatedLennardJonesForceType() + : ::xml_schema::type() {} + +TruncatedLennardJonesForceType::TruncatedLennardJonesForceType( + const TruncatedLennardJonesForceType& x, ::xml_schema::flags f, + ::xml_schema::container* c) + : ::xml_schema::type(x, f, c) {} + +TruncatedLennardJonesForceType::TruncatedLennardJonesForceType( + const ::xercesc::DOMElement& e, ::xml_schema::flags f, + ::xml_schema::container* c) + : ::xml_schema::type(e, f, c) {} + +TruncatedLennardJonesForceType::TruncatedLennardJonesForceType( + const ::xercesc::DOMAttr& a, ::xml_schema::flags f, + ::xml_schema::container* c) + : ::xml_schema::type(a, f, c) {} + +TruncatedLennardJonesForceType::TruncatedLennardJonesForceType( + const ::std::string& s, const ::xercesc::DOMElement* e, + ::xml_schema::flags f, ::xml_schema::container* c) + : ::xml_schema::type(s, e, f, c) {} + +TruncatedLennardJonesForceType* TruncatedLennardJonesForceType::_clone( + ::xml_schema::flags f, ::xml_schema::container* c) const { + return new class TruncatedLennardJonesForceType(*this, f, c); +} + +TruncatedLennardJonesForceType::~TruncatedLennardJonesForceType() {} + // SingularGravityType // @@ -4465,6 +4542,15 @@ void operator<<(::xercesc::DOMElement& e, const ForceType& i) { s << *i.IndexForce(); } + + // TruncatedLennardJonesForce + // + if (i.TruncatedLennardJonesForce()) { + ::xercesc::DOMElement& s( + ::xsd::cxx::xml::dom::create_element("TruncatedLennardJonesForce", e)); + + s << *i.TruncatedLennardJonesForce(); + } } void operator<<(::xercesc::DOMElement& e, const GravityType& i) { @@ -4483,6 +4569,16 @@ void operator<<(::xercesc::DOMAttr&, const LennardJonesForce&) {} void operator<<(::xml_schema::list_stream&, const LennardJonesForce&) {} +void operator<<(::xercesc::DOMElement& e, + const TruncatedLennardJonesForceType& i) { + e << static_cast(i); +} + +void operator<<(::xercesc::DOMAttr&, const TruncatedLennardJonesForceType&) {} + +void operator<<(::xml_schema::list_stream&, + const TruncatedLennardJonesForceType&) {} + void operator<<(::xercesc::DOMElement& e, const SingularGravityType& i) { e << static_cast(i); diff --git a/src/io/file/in/xml/input.hxx b/src/io/file/in/xml/input.hxx index 7c7a68d5..3083fc0a 100644 --- a/src/io/file/in/xml/input.hxx +++ b/src/io/file/in/xml/input.hxx @@ -255,6 +255,7 @@ class BoundaryConfigType; class ForceType; class GravityType; class LennardJonesForce; +class TruncatedLennardJonesForceType; class SingularGravityType; class HarmonicForceType; class IndexForceType; @@ -1513,6 +1514,25 @@ class ForceType : public ::xml_schema::type { void IndexForce(::std::auto_ptr p); + // TruncatedLennardJonesForce + // + typedef ::TruncatedLennardJonesForceType TruncatedLennardJonesForce_type; + typedef ::xsd::cxx::tree::optional + TruncatedLennardJonesForce_optional; + typedef ::xsd::cxx::tree::traits + TruncatedLennardJonesForce_traits; + + const TruncatedLennardJonesForce_optional& TruncatedLennardJonesForce() const; + + TruncatedLennardJonesForce_optional& TruncatedLennardJonesForce(); + + void TruncatedLennardJonesForce(const TruncatedLennardJonesForce_type& x); + + void TruncatedLennardJonesForce(const TruncatedLennardJonesForce_optional& x); + + void TruncatedLennardJonesForce( + ::std::auto_ptr p); + // Constructors. // ForceType(); @@ -1541,6 +1561,7 @@ class ForceType : public ::xml_schema::type { SingularGravity_optional SingularGravity_; HarmonicForce_optional HarmonicForce_; IndexForce_optional IndexForce_; + TruncatedLennardJonesForce_optional TruncatedLennardJonesForce_; }; class GravityType : public ::xml_schema::type { @@ -1591,6 +1612,35 @@ class LennardJonesForce : public ::xml_schema::type { virtual ~LennardJonesForce(); }; +class TruncatedLennardJonesForceType : public ::xml_schema::type { + public: + // Constructors. + // + TruncatedLennardJonesForceType(); + + TruncatedLennardJonesForceType(const ::xercesc::DOMElement& e, + ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + TruncatedLennardJonesForceType(const ::xercesc::DOMAttr& a, + ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + TruncatedLennardJonesForceType(const ::std::string& s, + const ::xercesc::DOMElement* e, + ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + TruncatedLennardJonesForceType(const TruncatedLennardJonesForceType& x, + ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + virtual TruncatedLennardJonesForceType* _clone( + ::xml_schema::flags f = 0, ::xml_schema::container* c = 0) const; + + virtual ~TruncatedLennardJonesForceType(); +}; + class SingularGravityType : public ::xml_schema::type { public: // g @@ -2297,6 +2347,13 @@ void operator<<(::xercesc::DOMAttr&, const LennardJonesForce&); void operator<<(::xml_schema::list_stream&, const LennardJonesForce&); +void operator<<(::xercesc::DOMElement&, const TruncatedLennardJonesForceType&); + +void operator<<(::xercesc::DOMAttr&, const TruncatedLennardJonesForceType&); + +void operator<<(::xml_schema::list_stream&, + const TruncatedLennardJonesForceType&); + void operator<<(::xercesc::DOMElement&, const SingularGravityType&); void operator<<(::xercesc::DOMElement&, const HarmonicForceType&); diff --git a/src/io/file/out/checkpoint-schema.hxx b/src/io/file/out/checkpoint-schema.hxx index 1269f18a..d962a1ed 100644 --- a/src/io/file/out/checkpoint-schema.hxx +++ b/src/io/file/out/checkpoint-schema.hxx @@ -50,7 +50,7 @@ #include #if (XSD_INT_VERSION != 4000000L) -//#error XSD runtime version mismatch +// #error XSD runtime version mismatch #endif #include From fb224f9b339b4e4600383ff2ca457f0e013a10b1 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sat, 25 Jan 2025 17:01:38 +0100 Subject: [PATCH 051/136] dont know what to do --- CMakeLists.txt | 1 + input/week51.xml | 4 +-- src/MolSim.cpp | 17 +++++++---- src/calc/VerletIntegrator.cpp | 16 +++++----- src/debug/debug_print.h | 12 +++++++- src/defs/Simulation.h | 8 ++--- src/forces/HarmonicForce.cpp | 27 +++++++---------- tests/CheckpointTest.cpp | 6 ++-- tests/MembraneTest.cpp | 56 ++++++++++++++++++----------------- tests/WallTest.cpp | 6 ++-- 10 files changed, 85 insertions(+), 68 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 56d78ac6..e43ffb79 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -37,6 +37,7 @@ endif () # Enable DEBUG macro if (CMAKE_BUILD_TYPE STREQUAL "Debug") + add_compile_options(-ggdb3) add_compile_definitions(DEBUG) message("Debug mode is enabled") endif () diff --git a/input/week51.xml b/input/week51.xml index 65735220..b8c0a91c 100644 --- a/input/week51.xml +++ b/input/week51.xml @@ -33,7 +33,6 @@ - -0.001 2 @@ -70,6 +69,7 @@ 0.8 + 0.01 500 @@ -85,7 +85,7 @@ 15 15 - 15 + 40 50 diff --git a/src/MolSim.cpp b/src/MolSim.cpp index ac96e5d5..a2ec278e 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -17,11 +17,13 @@ #include "io/file/out/VTKWriter.h" #include "io/file/out/XmlWriter.h" #include "spdlog/stopwatch.h" -#include "utils/ArrayUtils.h" #include "utils/SpdWrapper.h" #include "utils/Statistics.h" int main(const int argc, char* argv[]) { +#ifdef BENCHMARK // TODO for clion cant run currently +#undef BENCHMARK +#endif #ifndef BENCHMARK SpdWrapper::get()->info("Application started"); #endif @@ -98,6 +100,7 @@ int main(const int argc, char* argv[]) { } SpdWrapper::get()->info("{} particles", particles.size()); std::vector> interactive_forces; + for (auto& config : arguments.interactive_force_types) { if (std::holds_alternative(config)) { interactive_forces.push_back(std::make_unique()); @@ -149,6 +152,8 @@ int main(const int argc, char* argv[]) { double next_output_time = 0; spdlog::stopwatch stopwatch; auto time_of_last_mups = start_time; + // TODO breaks sometimes i think it has to do with paths? + /* Statistics statistics( arguments.statistics_config.x_bins, arguments.statistics_config.y_bins, *container, @@ -156,7 +161,7 @@ int main(const int argc, char* argv[]) { arguments.statistics_config.density_output_location, outputDirectory + "/" + arguments.statistics_config.velocity_output_location); - + */ #endif while (current_time <= arguments.t_end) { @@ -225,11 +230,12 @@ int main(const int argc, char* argv[]) { percentage++; } } - + // TODO breaks on membrane branch idk why + /* if (arguments.statistics_config.calc_stats && iteration % arguments.statistics_config.output_interval == 0) { statistics.writeStatistics(current_time); - } + }*/ #endif iteration++; current_time = arguments.delta_t * iteration; @@ -255,7 +261,8 @@ int main(const int argc, char* argv[]) { std::cout << "MMUPS: " << mmups << std::endl; #ifndef BENCHMARK - statistics.closeFiles(); + // TODO + // statistics.closeFiles(); #endif SpdWrapper::get()->info("Output written. Terminating..."); diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index 10357c81..62278f5b 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -18,14 +18,6 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { particle_container.imposeInvariant(); - particle_container.singleIterator([this](Particle& p) { - dvec3 f = {0, 0, 0}; - for (const auto& force : singular_forces) { - f = f + force->applyForce(p); - } - p.addF(f); - }); - // TODO: refactor in lower iterator? maybe pass time to all? just get the // global var? particle_container.singleIterator([this](Particle& p) { @@ -49,6 +41,14 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { p2.subF(f12); }); + particle_container.singleIterator([this](Particle& p) { + dvec3 f = {0, 0, 0}; + for (const auto& force : singular_forces) { + f = f + force->applyForce(p); + } + p.addF(f); + }); + particle_container.singleIterator([this](Particle& p) { if (p.getType() < 0) return; // ignore velocity update for walls, theoretically diff --git a/src/debug/debug_print.h b/src/debug/debug_print.h index 23a93af5..3536d36a 100644 --- a/src/debug/debug_print.h +++ b/src/debug/debug_print.h @@ -6,8 +6,9 @@ #ifndef DEBUG_H #define DEBUG_H +#ifdef DEBUG #include // Also careful here, when clion is not in debug mode it tells you to remove this - +#endif #include "utils/SpdWrapper.h" #ifdef DEBUG @@ -18,4 +19,13 @@ #define DEBUG_PRINT_FMT(msg, ...) #endif +#define INFO(msg) SpdWrapper::get()->info(msg); +#define INFO_FMT(msg, ...) SpdWrapper::get()->info(msg, __VA_ARGS__); + +// TODO: move or rename +template +inline void InfoVec(std::string msg, std::array vec) { + INFO_FMT("{} -- [{},{},{}]", msg, vec[0], vec[1], vec[2]); +} + #endif // DEBUG_H diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index d17c2338..cb89e3c7 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -83,11 +83,11 @@ struct StatisticsConfig { /** * @brief struct to hold command line arguments */ +using SingularForceTypes = + std::variant; +using InteractiveForceTypes = std::variant; struct Arguments { - using SingularForceTypes = - std::variant; - using InteractiveForceTypes = std::variant; double t_end; double delta_t; ThermostatConfig thermostat_config; diff --git a/src/forces/HarmonicForce.cpp b/src/forces/HarmonicForce.cpp index b605231b..f5c087c5 100644 --- a/src/forces/HarmonicForce.cpp +++ b/src/forces/HarmonicForce.cpp @@ -4,36 +4,31 @@ #include "HarmonicForce.h" +#include "debug/debug_print.h" #include "utils/ArrayUtils.h" #include "utils/SpdWrapper.h" dvec3 HarmonicForce::applyForce(const Particle& p) const { - SpdWrapper::get()->info("HarmonicForce::applyForce() on {} neighbours", - p.getNeighbours().size()); + //SpdWrapper::get()->info("HarmonicForce::applyForce() on {} neighbours", + // p.getNeighbours().size()); dvec3 force_acc = {0.0, 0.0, 0.0}; for (const auto& [fst, snd_ptr] : p.getNeighbours()) { if (snd_ptr) { const auto snd = snd_ptr; - SpdWrapper::get()->info( - "Harmonic force between Particle {} and neighbour particle {}", - p.getId(), snd->getId()); + // SpdWrapper::get()->info( + // "Harmonic force between {} Particle {} and neighbour particle {}", + // fst ? "diagonal" : "non-diagonal", p.getId(), snd->getId()); dvec3 rv = snd->getX() - p.getX(); - bool lower = false; - for (const double d : rv) { - if (d < 0.0) { - lower = true; - } - } - if (lower == false) { - continue; - } - const double r = ArrayUtils::L2Norm(rv); - force_acc = force_acc + k * (r - (fst ? sr_0 : r_0)) * ((1.0 / r) * rv); + // SpdWrapper::get()->info("With distance {}", r); + dvec3 f = (k * (r - (fst ? sr_0 : r_0))) * ((1.0 / r) * rv); + InfoVec("---", f); + force_acc = force_acc + f; } else { SpdWrapper::get()->error("Nullptr found"); } } + InfoVec("", force_acc); return force_acc; } diff --git a/tests/CheckpointTest.cpp b/tests/CheckpointTest.cpp index 1d1a67f4..9c53d82d 100644 --- a/tests/CheckpointTest.cpp +++ b/tests/CheckpointTest.cpp @@ -8,10 +8,8 @@ #include "calc/VerletIntegrator.h" #include "defs/Simulation.h" #include "defs/containers/DirectSumContainer.h" -// #include "defs/containers/LinkedCellsContainer.cpp" #include "defs/containers/LinkedCellsContainer.h" #include "defs/containers/ParticleContainer.h" -#include "defs/types.h" #include "forces/Gravity.h" #include "forces/LennardJones.h" #include "io/file/in/xml/XmlReader.h" @@ -56,8 +54,10 @@ TEST(Checkpoint, cuboid) { interactive_forces.push_back(std::make_unique()); std::vector> singular_forces; + std::vector> index_forces; - VerletIntegrator verlet_integrator(interactive_forces, singular_forces, 0.1); + VerletIntegrator verlet_integrator(interactive_forces, singular_forces, + index_forces, 0.1); if constexpr (true) { XmlWriter::writeFile(*container, "../../../input/checkpoint_test.xml"); diff --git a/tests/MembraneTest.cpp b/tests/MembraneTest.cpp index 85fc93ec..7c03a78e 100644 --- a/tests/MembraneTest.cpp +++ b/tests/MembraneTest.cpp @@ -6,11 +6,14 @@ #include #include +#include "debug/debug_print.h" #include "defs/Generators/MembraneGenerator.h" #include "defs/containers/LinkedCellsContainer.h" #include "forces/HarmonicForce.h" +#include "forces/InteractiveForce.h" +#include "forces/SingularGravity.h" +#include "forces/TruncatedLennardJones.h" #include "utils/ArrayUtils.h" - /** * Tests that each particle has the correct number of neighbours for the full * 3x3 case @@ -55,7 +58,7 @@ TEST(Membrane, LC3x3x3) { std::vector particles; std::vector> forces; - forces.push_back(std::make_unique(300, 2.2)); + forces.push_back(std::make_unique(3, 2.2)); MembraneGenerator membrane_generator({0, 0, 0}, {3, 3, 3}, 1.1225, 1.0, {0, 0, 0}, 0.0, 5.0, 1.0, 1, false, {}); @@ -97,7 +100,6 @@ TEST(Membrane, LC3x3x3) { }); } - /** * Test that neighbours get correctly translated to the linkedcellscontainer * (Technically this is fixed by default constructor) @@ -119,20 +121,21 @@ TEST(Membrane, LC3x3) { }; std::vector particles; - std::vector> forces; - forces.push_back(std::make_unique(300, 2.2)); + std::vector> singular_forces; + singular_forces.push_back(std::make_unique(-0.001, 2)); + singular_forces.push_back(std::make_unique(3, 2.2)); + + std::vector> interactive_forces; + interactive_forces.push_back(std::make_unique()); - MembraneGenerator membrane_generator({0, 0, 0}, {3, 3, 1}, 1.1225, 1.0, - {0, 0, 0}, 0.0, 5.0, 1.0, 1, true, {}); + MembraneGenerator membrane_generator({0, 0, 0}, {3, 3, 1}, 2.2, 1.0, + {0, 0, 0}, 0.0, 1.0, 1.0, 1, true, {}); membrane_generator.generate(particles); for (Particle& p : particles) { SpdWrapper::get()->info("Neighbours: {}", p.getNeighbours().size()); - for (auto& n : p.getNeighbours()) { - if (!n.second) { - SpdWrapper::get()->info("11111111111111 Expired pointer ---------"); - } else { - SpdWrapper::get()->info("+++++++++++++++++++++++++++"); - } + for (const auto& [fst, snd] : p.getNeighbours()) { + // check for expired pointer (legacy from weak_ptr impl, maybe we go back + ASSERT_TRUE(snd); } } LinkedCellsContainer linked_cells(linked_cells_config); @@ -142,22 +145,21 @@ TEST(Membrane, LC3x3) { for (Particle& particle : cell) { SpdWrapper::get()->info("Number of neighbours {}", particle.getNeighbours().size()); - for (auto& n : particle.getNeighbours()) { - if (!n.second) { - SpdWrapper::get()->info("Expired pointer ---------"); - } else { - SpdWrapper::get()->info("+++++++++++++++++++++++++++"); - } + for (const auto& [fst, snd] : particle.getNeighbours()) { + ASSERT_TRUE(snd); } } } double t = 0; - linked_cells.singleIterator([&](Particle& p) { - dvec3 f = {0, 0, 0}; - for (auto& force : forces) { - SpdWrapper::get()->info("Apply force"); - f = f + force->applyForce(p); - } - p.addF(f); - }); + for (int i = 0; i < 5; i++) { + linked_cells.singleIterator([&](Particle& p) { + dvec3 f = {0, 0, 0}; + for (const auto& force : singular_forces) { + SpdWrapper::get()->info("Apply force"); + f = f + force->applyForce(p); + } + InfoVec("total singular forces {}", f); + p.addF(f); + }); + } } \ No newline at end of file diff --git a/tests/WallTest.cpp b/tests/WallTest.cpp index 84b135f7..a658dee1 100644 --- a/tests/WallTest.cpp +++ b/tests/WallTest.cpp @@ -35,9 +35,11 @@ TEST(Wall, immovable) { interactive_forces.push_back(std::make_unique()); std::vector> singular_forces; - singular_forces.push_back(std::make_unique(1)); + singular_forces.push_back(std::make_unique(1,1)); - VerletIntegrator v(interactive_forces, singular_forces, 0.005); + std::vector> index_forces; + + VerletIntegrator v(interactive_forces, singular_forces, index_forces, 0.005); for (int i = 0; i < 3; i++) { v.step(container); } From 88f02c5829f03fb05de107af0ae89df8f02aebcf Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sat, 25 Jan 2025 21:07:45 +0100 Subject: [PATCH 052/136] push for bad compiler --- input/week51.xml | 2 +- input/week51ds.xml | 76 ++++++++ src/MolSim.cpp | 58 +++---- src/calc/VerletIntegrator.cpp | 42 ++++- src/defs/Generators/MembraneGenerator.cpp | 22 +-- src/defs/Simulation.h | 2 +- src/defs/containers/LinkedCellsContainer.cpp | 14 +- src/forces/HarmonicForce.cpp | 48 +++-- src/forces/HarmonicForce.h | 2 +- src/forces/IndexForce.cpp | 8 +- src/forces/LennardJones.cpp | 1 + src/forces/TruncatedLennardJones.cpp | 7 +- tests/MembraneTest.cpp | 173 +++++++++++++++++-- 13 files changed, 355 insertions(+), 100 deletions(-) create mode 100644 input/week51ds.xml diff --git a/input/week51.xml b/input/week51.xml index b8c0a91c..e529523a 100644 --- a/input/week51.xml +++ b/input/week51.xml @@ -85,7 +85,7 @@ 15 15 - 40 + 1.5 50 diff --git a/input/week51ds.xml b/input/week51ds.xml new file mode 100644 index 00000000..0fd0043f --- /dev/null +++ b/input/week51ds.xml @@ -0,0 +1,76 @@ + + + + + + + + + -0.001 + 2 + + + 2.2 + 300 + + + + 17 + 24 + 0 + + + 17 + 25 + 0 + + + 18 + 24 + 0 + + + 18 + 25 + 0 + + + + 0 + 0 + 0.8 + + + + + 0.01 + 500 + false + + + + + 0 + 0 + 0 + + + 15 + 15 + 1.5 + + + 50 + 50 + 1 + + 1 + 2.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + diff --git a/src/MolSim.cpp b/src/MolSim.cpp index a2ec278e..d0ac5621 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -2,6 +2,7 @@ #include #include "calc/VerletIntegrator.h" +#include "debug/debug_print.h" #include "defs/Thermostat.h" #include "defs/containers/DirectSumContainer.h" #include "defs/containers/LinkedCellsContainer.h" @@ -27,39 +28,7 @@ int main(const int argc, char* argv[]) { #ifndef BENCHMARK SpdWrapper::get()->info("Application started"); #endif - Arguments arguments = { - .t_end = 5, - .delta_t = 0.0002, - .thermostat_config = - { - .T_init = 0.5, - .T_target = 0.5, - .deltaT = 0.5, - .n_thermostat = 1000, - .use_relative = false, - }, - .container_data = - LinkedCellsConfig{.domain = {100, 100, 100}, - .cutoff_radius = 3.0, - .boundary_config = - { - .x_high = LinkedCellsConfig::Outflow, - .x_low = LinkedCellsConfig::Outflow, - .y_high = LinkedCellsConfig::Outflow, - .y_low = LinkedCellsConfig::Outflow, - .z_high = LinkedCellsConfig::Outflow, - .z_low = LinkedCellsConfig::Outflow, - }}, - .statistics_config = - StatisticsConfig{ - .calc_stats = false, - .x_bins = 0, - .y_bins = 0, - .output_interval = 0, - .velocity_output_location = "", - .density_output_location = "", - }, - }; + Arguments arguments = {}; auto [input_file, step_size, write_checkpoint] = CLArgumentParser::parse(argc, argv); @@ -124,7 +93,7 @@ int main(const int argc, char* argv[]) { } else if (std::holds_alternative(config)) { const auto& [r, k] = std::get(config); singular_forces.push_back( - std::move(std::make_unique(r, k))); + std::move(std::make_unique(k, r))); } else { SpdWrapper::get()->error("Unrecognized singular force"); } @@ -187,7 +156,28 @@ int main(const int argc, char* argv[]) { #endif particle_updates += container->getParticleCount(); + if (iteration % 100 == 0) { + container->singleIterator([](Particle& p) { + if (p.getId() == 0) { + InfoVec("0 Position", p.getX()); + InfoVec("0 Velocity", p.getV()); + InfoVec("0 Force", p.getF()); + } + if (p.getId() == 823) { + InfoVec("823 Position", p.getX()); + InfoVec("823 Velocity", p.getV()); + InfoVec("823 Force", p.getF()); + } + if (p.getId() == 874) { + InfoVec("874 Position", p.getX()); + InfoVec("874 Velocity", p.getV()); + InfoVec("874 Force", p.getF()); + SpdWrapper::get()->info( + "---------------------------------------------"); + } + }); + } #ifndef BENCHMARK if (current_time >= next_output_time) { plotParticles(outputDirectory, iteration, writer, *container); diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index 62278f5b..c043a560 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -4,34 +4,55 @@ #include "VerletIntegrator.h" #include "../utils/ArrayUtils.h" +#include "debug/debug_print.h" #include "utils/SpdWrapper.h" void VerletIntegrator::step(ParticleContainer& particle_container) { +// position update particle_container.singleIterator([this](Particle& p) { - if (p.getType() < 0) return; // ignore position update for walls + if (p.getType() < 0) { + SpdWrapper::get()->error("Particle {} has -1 type ", p.getId()); + + return; + } // ignore position update for walls + + dvec3 oldx = p.getX(); const dvec3 new_x = p.getX() + delta_t * p.getV() + (delta_t * delta_t / (2 * p.getM())) * (p.getF()); p.setX(new_x); + + if (p.getId() == 874) { + dvec3 deltapos = new_x - oldx; + SpdWrapper::get()->info("874 moved to [{}, {}, {}]", deltapos[0], deltapos[1], deltapos[2]); + SpdWrapper::get()->info(" with f = [{}, {}, {}]", p.getF()[0], p.getF()[1], p.getF()[2]); + } }); + // reset particle_container.singleIterator([](Particle& p) { p.updateForceInTime(); }); particle_container.imposeInvariant(); // TODO: refactor in lower iterator? maybe pass time to all? just get the // global var? + // Pull Up particle_container.singleIterator([this](Particle& p) { dvec3 f = {0, 0, 0}; for (const auto& index_force : index_forces) { for (const int id : index_force->getIndeces()) { if (p.getId() == id) { + //SpdWrapper::get()->info("Particle {}; -> [{}, {}, {}]", p.getId(), f[0], f[1], f[2]); f = f + index_force->applyForce(p, current_time); + //SpdWrapper::get()->info("Particle {} adding [{}, {}, {}]", p.getId(), f[0], f[1], f[2]); } } } p.addF(f); }); + SpdWrapper::get()->info("----------------- Iteration done"); + + // Lennard Jones (or truncated) particle_container.pairIterator([this](Particle& p1, Particle& p2) { dvec3 f12 = {0.0, 0.0, 0.0}; for (const auto& force : interactive_forces) { @@ -39,19 +60,36 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { } p1.addF(f12); p2.subF(f12); + + }); + + // TODO DELETE + particle_container.singleIterator([this](Particle& p) { + if (p.getId() == 874) { + SpdWrapper::get()->info(" current 874 f = [{}, {}, {}]", p.getF()[0], p.getF()[1], p.getF()[2]); + } }); + // Gravity and or Membrane particle_container.singleIterator([this](Particle& p) { dvec3 f = {0, 0, 0}; for (const auto& force : singular_forces) { f = f + force->applyForce(p); } + + if (p.getId() == 874) { + SpdWrapper::get()->info("874 membrane force: [{}, {}, {}]", f[0], f[1], f[2]); + } p.addF(f); }); + // Velocity Update particle_container.singleIterator([this](Particle& p) { - if (p.getType() < 0) + if (p.getType() < 0) { + SpdWrapper::get()->error("Particle {} has -1 type ", p.getId()); return; // ignore velocity update for walls, theoretically + } + const dvec3 new_v = p.getV() + (delta_t / (2 * p.getM()) * (p.getOldF() + p.getF())); p.setV(new_v); diff --git a/src/defs/Generators/MembraneGenerator.cpp b/src/defs/Generators/MembraneGenerator.cpp index bc2bce65..c4158ebb 100644 --- a/src/defs/Generators/MembraneGenerator.cpp +++ b/src/defs/Generators/MembraneGenerator.cpp @@ -82,12 +82,6 @@ void MembraneGenerator::generate(std::vector &particles) { } } - // Create shared_ptr for each particle for ownershipp - // std::vector> shared_particles; - // for (auto &particle : particles) { - // shared_particles.push_back(std::make_shared(particle)); - // } - for (int i = 0; i < dimensions[0]; i++) { for (int j = 0; j < dimensions[1]; j++) { for (int k = 0; k < dimensions[2]; k++) { @@ -112,6 +106,10 @@ void MembraneGenerator::generate(std::vector &particles) { nj * dimensions[2] + nk; const bool isDiagonal = (di != 0) + (dj != 0) + (dk != 0) > 1; const auto &neighbor_particle = particles[neighborIndex]; + // SpdWrapper::get()->info( + // "Particle {} is diagonal {} to Particle {}", + // neighbor_particle.getId(), isDiagonal, + // particles[currentIndex].getId()); particles[currentIndex].pushBackNeighbour( isDiagonal, std::make_shared(neighbor_particle)); } @@ -122,18 +120,6 @@ void MembraneGenerator::generate(std::vector &particles) { } } DEBUG_PRINT("particles: " + std::to_string(particles.size())); - - for (Particle &particle : particles) { - SpdWrapper::get()->info("Number of neighbours {}", - particle.getNeighbours().size()); - for (auto &n : particle.getNeighbours()) { - if (!n.second) { - SpdWrapper::get()->info("Expired pointer ---------"); - } else { - SpdWrapper::get()->info("+++++++++++++++++++++++++++"); - } - } - } } std::vector MembraneGenerator::getIndeces() const { return ids; } diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index cb89e3c7..4f7b6d00 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -15,7 +15,7 @@ struct IndexForceConfig { std::vector indeces{}; std::vector ids{}; - double ent_time{}; + double end_time{}; dvec3 force_values{}; }; diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index d8a61175..4e303311 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -107,8 +107,9 @@ void LinkedCellsContainer::addParticle(const Particle &p) { SpdWrapper::get()->error("Tried to add particle out of bounds"); exit(1); } - cells[index].emplace_back(p); - SpdWrapper::get()->info("Added new particle {}", cells[index].back().getId()); + cells[index].push_back(p); + // SpdWrapper::get()->info("Added new particle {}", + // cells[index].back().getId()); this->particle_count++; @@ -177,7 +178,7 @@ void LinkedCellsContainer::imposeInvariant() { ++it; continue; } - SpdWrapper::get()->info("Imposing on partice with id {}", it->getId()); + // SpdWrapper::get()->info("Imposing on partice with id {}", it->getId()); cells[shouldBeIndex].push_back(*it); it = cells[index].erase(it); } @@ -277,8 +278,8 @@ void LinkedCellsContainer::pairIterator( d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff * cutoff) continue; f(cellParticles[i], cellParticles[j]); - //SpdWrapper::get()->info("Index pair {}/{}", cellParticles[i].getId(), - // cellParticles[j].getId()); + // SpdWrapper::get()->info("Index pair {}/{}", cellParticles[i].getId(), + // cellParticles[j].getId()); DEBUG_PRINT_FMT("Intra cell pair: ({}, {})", cellParticles[i].getType(), cellParticles[j].getType()); } @@ -661,7 +662,8 @@ bool LinkedCellsContainer::isDoubleCorner( } if (edge_of_x_dimensions_counter < 2) { - // SpdWrapper::get()->info("[{}, {}, {}] is not a corner!", cell_coordinate[0], + // SpdWrapper::get()->info("[{}, {}, {}] is not a corner!", + // cell_coordinate[0], // cell_coordinate[1], cell_coordinate[2]); return false; } diff --git a/src/forces/HarmonicForce.cpp b/src/forces/HarmonicForce.cpp index f5c087c5..1ca42e70 100644 --- a/src/forces/HarmonicForce.cpp +++ b/src/forces/HarmonicForce.cpp @@ -9,26 +9,40 @@ #include "utils/SpdWrapper.h" dvec3 HarmonicForce::applyForce(const Particle& p) const { - //SpdWrapper::get()->info("HarmonicForce::applyForce() on {} neighbours", - // p.getNeighbours().size()); + // SpdWrapper::get()->info( + //"HarmonicForce::applyForce() with k : {} and r_0 : {}", k, r_0); dvec3 force_acc = {0.0, 0.0, 0.0}; - for (const auto& [fst, snd_ptr] : p.getNeighbours()) { - if (snd_ptr) { - const auto snd = snd_ptr; - // SpdWrapper::get()->info( - // "Harmonic force between {} Particle {} and neighbour particle {}", - // fst ? "diagonal" : "non-diagonal", p.getId(), snd->getId()); - dvec3 rv = snd->getX() - p.getX(); + for (const auto& [is_diagonal, particle_ptr] : p.getNeighbours()) { + const auto particle = particle_ptr; + // SpdWrapper::get()->info( + // "Harmonic force between Particle {} and {} neighbour particle {}", + // p.getId(), is_diagonal ? "diagonal" : "non-diagonal", + // particle->getId()); + dvec3 rv = particle->getX() - p.getX(); - const double r = ArrayUtils::L2Norm(rv); - // SpdWrapper::get()->info("With distance {}", r); - dvec3 f = (k * (r - (fst ? sr_0 : r_0))) * ((1.0 / r) * rv); - InfoVec("---", f); - force_acc = force_acc + f; - } else { - SpdWrapper::get()->error("Nullptr found"); + const double r = ArrayUtils::L2Norm(rv); + // SpdWrapper::get()->info("With distance {}", r); + dvec3 f = (k * (r - (is_diagonal ? sr_0 : r_0))) * ((1.0 / r) * rv); + // InfoVec("---", f); + force_acc = force_acc + f; + + if (p.getId() == 874) { + SpdWrapper::get()->info("\t874 membrane from {}: [{}, {}, {}]", particle->getId(), f[0], f[1], f[2]); + if (particle->getId() == 823) { + SpdWrapper::get()->info("\t\t874: [{}, {}, {}]", p.getX()[0], p.getX()[1], p.getX()[2]); + SpdWrapper::get()->info("\t\t823: [{}, {}, {}]", particle->getX()[0], particle->getX()[1], particle->getX()[2]); + + SpdWrapper::get()->info("\t\tstatus {} {}", is_diagonal, r); + } + } + + if (p.getId() == 823 && particle->getId() == 874) { + SpdWrapper::get()->info("\t823 membrane from {}: [{}, {}, {}]", particle->getId(), f[0], f[1], f[2]); + SpdWrapper::get()->info("\t\t823: [{}, {}, {}]", p.getX()[0], p.getX()[1], p.getX()[2]); + SpdWrapper::get()->info("\t\t874: [{}, {}, {}]", particle->getX()[0], particle->getX()[1], particle->getX()[2]); + SpdWrapper::get()->info("\t\tstatus {} {}", is_diagonal, r); } } - InfoVec("", force_acc); + // InfoVec("", force_acc); return force_acc; } diff --git a/src/forces/HarmonicForce.h b/src/forces/HarmonicForce.h index 3e5e48a9..1b42877f 100644 --- a/src/forces/HarmonicForce.h +++ b/src/forces/HarmonicForce.h @@ -10,7 +10,7 @@ class HarmonicForce final : public SingularForce { private: - double k{}; + int k{}; double r_0{}; double sr_0{}; diff --git a/src/forces/IndexForce.cpp b/src/forces/IndexForce.cpp index 8af19e7a..97b62261 100644 --- a/src/forces/IndexForce.cpp +++ b/src/forces/IndexForce.cpp @@ -4,9 +4,15 @@ #include "IndexForce.h" +#include "debug/debug_print.h" // TODO: time // Disgusting O(n * k * l) search dvec3 IndexForce::applyForce(Particle &p, double sim_time) const { - return force_values; + InfoVec("Force vals", force_values); + if (sim_time < time) { + return force_values; + } + + return {0.0, 0.0, 0.0}; } \ No newline at end of file diff --git a/src/forces/LennardJones.cpp b/src/forces/LennardJones.cpp index 6d47c250..ee0a93a7 100644 --- a/src/forces/LennardJones.cpp +++ b/src/forces/LennardJones.cpp @@ -7,6 +7,7 @@ #include "utils/SpdWrapper.h" dvec3 LennardJones::directionalForce(Particle& p1, Particle& p2) const { + //SpdWrapper::get()->error("huhu"); const dvec3 r = p2.getX() - p1.getX(); const double rsquared = r[0] * r[0] + r[1] * r[1] + r[2] * r[2]; const double sigmasquareddivrsquared = diff --git a/src/forces/TruncatedLennardJones.cpp b/src/forces/TruncatedLennardJones.cpp index 22050952..5a045df9 100644 --- a/src/forces/TruncatedLennardJones.cpp +++ b/src/forces/TruncatedLennardJones.cpp @@ -8,10 +8,15 @@ dvec3 TruncatedLennardJones::directionalForce(Particle& p1, Particle& p2) const { + for (auto [diag, ppt] : p1.getNeighbours()) { + if (ppt->getId() == p2.getId()) { + return {0, 0, 0}; + } + } const dvec3 rv = p2.getX() - p1.getX(); const double r = ArrayUtils::L2Norm(rv); const double sigma = (p1.getSigma() + p2.getSigma()) / 2; - if (r >= sigma * 1.1225) { + if (r >= sigma * 1.22462048309) { return {0, 0, 0}; } const double epsilon = std::sqrt(p1.getEpsilon() * p2.getEpsilon()); diff --git a/tests/MembraneTest.cpp b/tests/MembraneTest.cpp index 7c03a78e..be4887ed 100644 --- a/tests/MembraneTest.cpp +++ b/tests/MembraneTest.cpp @@ -13,6 +13,7 @@ #include "forces/InteractiveForce.h" #include "forces/SingularGravity.h" #include "forces/TruncatedLennardJones.h" +#include "testUtil.h" #include "utils/ArrayUtils.h" /** * Tests that each particle has the correct number of neighbours for the full @@ -63,16 +64,7 @@ TEST(Membrane, LC3x3x3) { MembraneGenerator membrane_generator({0, 0, 0}, {3, 3, 3}, 1.1225, 1.0, {0, 0, 0}, 0.0, 5.0, 1.0, 1, false, {}); membrane_generator.generate(particles); - for (Particle& p : particles) { - SpdWrapper::get()->info("Neighbours: {}", p.getNeighbours().size()); - for (auto& n : p.getNeighbours()) { - if (!n.second) { - SpdWrapper::get()->info("11111111111111 Expired pointer ---------"); - } else { - SpdWrapper::get()->info("+++++++++++++++++++++++++++"); - } - } - } + LinkedCellsContainer linked_cells(linked_cells_config); linked_cells.addParticles(particles); linked_cells.imposeInvariant(); @@ -80,13 +72,6 @@ TEST(Membrane, LC3x3x3) { for (Particle& particle : cell) { SpdWrapper::get()->info("Number of neighbours {}", particle.getNeighbours().size()); - for (auto& n : particle.getNeighbours()) { - if (!n.second) { - SpdWrapper::get()->info("Expired pointer ---------"); - } else { - SpdWrapper::get()->info("+++++++++++++++++++++++++++"); - } - } } } double t = 0; @@ -123,11 +108,19 @@ TEST(Membrane, LC3x3) { std::vector> singular_forces; singular_forces.push_back(std::make_unique(-0.001, 2)); - singular_forces.push_back(std::make_unique(3, 2.2)); + singular_forces.push_back(std::make_unique(300, 2.2)); std::vector> interactive_forces; interactive_forces.push_back(std::make_unique()); + std::vector> index_forces; + IndexForceConfig index_force_config = { + .ids = {5}, + .end_time = 15, + .force_values = {0, 0, 0.8}, + }; + index_forces.push_back(std::make_unique()); + MembraneGenerator membrane_generator({0, 0, 0}, {3, 3, 1}, 2.2, 1.0, {0, 0, 0}, 0.0, 1.0, 1.0, 1, true, {}); membrane_generator.generate(particles); @@ -162,4 +155,148 @@ TEST(Membrane, LC3x3) { p.addF(f); }); } +} + +TEST(Membrane, LC4x4) { + constexpr LinkedCellsConfig linked_cells_config = { + .domain = {20, 20, 20}, + .cutoff_radius = 4.0, + .boundary_config = + { + .x_high = LinkedCellsConfig::Outflow, + .x_low = LinkedCellsConfig::Outflow, + .y_high = LinkedCellsConfig::Outflow, + .y_low = LinkedCellsConfig::Outflow, + .z_high = LinkedCellsConfig::Outflow, + .z_low = LinkedCellsConfig::Outflow, + }, + + }; + std::vector particles; + + std::vector> singular_forces; + // singular_forces.push_back(std::make_unique(-0.001, 2)); + singular_forces.push_back(std::make_unique(300, 2.2)); + + // std::vector> interactive_forces; + // interactive_forces.push_back(std::make_unique()); + + // std::vector> index_forces; + // IndexForceConfig index_force_config = { + // .ids = {5}, + // .end_time = 15, + // .force_values = {0, 0, 0.8}, + // }; + // index_forces.push_back(std::make_unique()); + + MembraneGenerator membrane_generator({0, 0, 0}, {4, 4, 1}, 2.5, 1.0, + {0, 0, 0}, 0.0, 1.0, 1.0, 1, true, {}); + + membrane_generator.generate(particles); + + ASSERT_EQ(particles[3].getId(), 3) << "Particle 3 has wrong id"; + ASSERT_EQ(particles[3].getNeighbours().size(), 3) + << "Particle 3 has wrong amount of neighbours"; + + for (int i = 0; i < 3; ++i) { + int idN = particles[3].getNeighbours()[i].second->getId(); + bool diag = particles[3].getNeighbours()[i].first; + switch (idN) { + case 2: + EXPECT_FALSE(diag) + << "Particle 3 neighbour with id 2 has wrong directionality"; + break; + case 6: + EXPECT_TRUE(diag) + << "Particle 3 neighbour with id 6 has wrong directionality"; + break; + case 7: + EXPECT_FALSE(diag) + << "Particle 3 neighbour with id 7 has wrong directionality"; + break; + default: + FAIL(); + break; + } + } + + for (int i = 0; i < 3; i++) { + int idN = particles[5].getNeighbours()[i].second->getId(); + bool diag = particles[5].getNeighbours()[i].first; + switch (idN) { + case 0: + EXPECT_TRUE(diag) + << "Particle 3 neighbour with id 2 has wrong directionality"; + break; + case 1: + EXPECT_FALSE(diag) + << "Particle 3 neighbour with id 6 has wrong directionality"; + break; + case 2: + EXPECT_TRUE(diag) + << "Particle 3 neighbour with id 7 has wrong directionality"; + break; + case 6: + EXPECT_FALSE(diag) + << "Particle 3 neighbour with id 7 has wrong directionality"; + break; + case 10: + EXPECT_TRUE(diag) + << "Particle 3 neighbour with id 7 has wrong directionality"; + break; + case 9: + EXPECT_FALSE(diag) + << "Particle 3 neighbour with id 7 has wrong directionality"; + break; + case 8: + EXPECT_TRUE(diag) + << "Particle 3 neighbour with id 7 has wrong directionality"; + break; + case 4: + EXPECT_FALSE(diag) + << "Particle 3 neighbour with id 4 has wrong directionality"; + break; + default: + FAIL(); + break; + } + } + + DVEC3_NEAR(particles[3].getX(), {0, 7.5, 0}, "Position is wrong", 0.00001); + DVEC3_NEAR(particles[5].getX(), {2.5, 2.5, 0}, "Position o 5 is wrong", + 0.00001); + + dvec3 p1harmonic_force = singular_forces[0]->applyForce(particles[0]); + // [0] -> [1] == (0,90,0) + // [0] -> [4] == (90,0,0) + // [0] -> [5] == (90,90,0) + DVEC3_NEAR(p1harmonic_force, {180, 180, 0}, "Force", 1e-8); + + LinkedCellsContainer linked_cells(linked_cells_config); + linked_cells.addParticles(particles); + linked_cells.singleIterator( + [&](Particle& p) { p.addF(singular_forces[0]->applyForce(p)); }); + /* + // linked_cells.imposeInvariant(); + + for (auto& cell : linked_cells.getCells()) { + for (Particle& particle : cell) { + SpdWrapper::get()->info("Number of neighbours {}", + particle.getNeighbours().size()); + for (const auto& [fst, snd] : particle.getNeighbours()) { + ASSERT_TRUE(snd); + } + } + } + + + linked_cells.singleIterator([&](Particle& p) { + dvec3 f = {0, 0, 0}; + for (const auto& force : singular_forces) { + f = f + force->applyForce(p); + } + InfoVec("total singular forces {}", f); + p.addF(f); + }); + */ } \ No newline at end of file From 613e6ea38e8abd4823e2385556e45067e880d06c Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sun, 26 Jan 2025 14:06:42 +0100 Subject: [PATCH 053/136] new paths in build script --- README.md | 9 +++++++++ scripts/build | 19 ++++++++++--------- tests/CMakeLists.txt | 1 + tests/CheckpointTest.cpp | 11 ++++------- 4 files changed, 24 insertions(+), 16 deletions(-) diff --git a/README.md b/README.md index 70e86e4f..4a0fb05c 100644 --- a/README.md +++ b/README.md @@ -16,7 +16,16 @@ Final Assignment - Install ```bash git clone https://github.com/jkr11/MolSim.git + ``` +- manual build + ```bash + mkdir build + cd build + cmake .. + ``` + + - Build the project using the provided build script by using source, add `-t` to also build and run tests, add `-b` to enable the BENCHMARK cmake macro ```bash diff --git a/scripts/build b/scripts/build index 8a16f2ea..0b8a8f6e 100755 --- a/scripts/build +++ b/scripts/build @@ -1,7 +1,7 @@ #!/bin/bash help() { - echo "builds the project in /buildDir/ and exports the path to the executable in \$BUILD" + echo "builds the project in /build and exports the path to the executable in \$BUILD" printf "predefined s are:\t Release (default)\n" printf "\t\t\t\t\t Debug\n" printf "\t\t\t\t\t asan\n" @@ -38,12 +38,13 @@ done printf "\033[32mbuilding '%s'\033[0m\n" "$RELEASE_TYPE" # create buildDir if needed -if [ -d "../buildDir/$RELEASE_TYPE" ] +BUILD_DIR="../build${RELEASE_TYPE}" +if [ -d "$BUILD_DIR" ] then printf "\033[32mdetected existing 'buildDir/%s'\033[0m\n" "$RELEASE_TYPE" else - mkdir -p ../buildDir/"$RELEASE_TYPE" - echo "created 'buildDir/$RELEASE_TYPE'" + mkdir -p "$BUILD_DIR" + echo "created 'build${RELEASE_TYPE}'" fi echo "" @@ -52,8 +53,8 @@ echo "" # setup cmake start_time=$(date +%s%N) -cd ../buildDir/"$RELEASE_TYPE" || exit 1 -cmake ../../CMakeLists.txt +cd "$BUILD_DIR" || exit 1 +cmake ../CMakeLists.txt cmake -DCMAKE_BUILD_TYPE="$RELEASE_TYPE" -DBUILD_TESTS="$RUN_TESTS" -DENABLE_BENCHMARK="$ENABLE_BENCHMARK" . echo "" @@ -63,7 +64,7 @@ echo "" # build with cmake and all cores if ! cmake --build . -- -"j$(nproc)"; then printf "\033[31mbuild failed!\033[0m\n" - cd ../../scripts || return 127 # navigate back + cd ../scripts || return 127 # navigate back return 127 fi @@ -78,7 +79,7 @@ then echo "" if ! ctest; then printf "\033[31mtests failed!\033[0m\n" - cd ../../../scripts || return 127 # navigate back + cd ../../scripts || return 127 # navigate back return 127 fi cd .. @@ -112,7 +113,7 @@ BUILD_FILE=$(dirname "$(realpath "$0")")"/src/MolSim" export BUILD="$BUILD_FILE" # navigate back since this is should have been executed with the same shell -cd ../../scripts || return 127 +cd ../scripts || return 127 echo "" printf "\033[32mpath to executable is stored in \$BUILD:\033[0m\n" diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index 85f498ce..3c3169bd 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -12,6 +12,7 @@ file(GLOB_RECURSE MOLSIM_TEST option(BUILD_TESTS "Build tests executable" OFF) if (BUILD_TESTS) + message("BUILD_TESTS is enabled") add_executable(MolSimTest ${MOLSIM_TEST} CLArgumentParserTest.cpp DirectSumContainerTest.cpp diff --git a/tests/CheckpointTest.cpp b/tests/CheckpointTest.cpp index 1d1a67f4..fb0967ae 100644 --- a/tests/CheckpointTest.cpp +++ b/tests/CheckpointTest.cpp @@ -8,10 +8,8 @@ #include "calc/VerletIntegrator.h" #include "defs/Simulation.h" #include "defs/containers/DirectSumContainer.h" -// #include "defs/containers/LinkedCellsContainer.cpp" #include "defs/containers/LinkedCellsContainer.h" #include "defs/containers/ParticleContainer.h" -#include "defs/types.h" #include "forces/Gravity.h" #include "forces/LennardJones.h" #include "io/file/in/xml/XmlReader.h" @@ -25,7 +23,7 @@ TEST(Checkpoint, cuboid) { char arg0[] = "./MolSim"; char arg1[] = "-f"; - char arg2[] = "../../../tests/checkpoint_input_test.xml"; + char arg2[] = "../../tests/checkpoint_input_test.xml"; char* argv[] = {arg0, arg1, arg2}; auto [name, step, write_checkpoint] = CLArgumentParser::parse(3, argv); // const char * name = arg2; @@ -59,13 +57,12 @@ TEST(Checkpoint, cuboid) { VerletIntegrator verlet_integrator(interactive_forces, singular_forces, 0.1); - if constexpr (true) { - XmlWriter::writeFile(*container, "../../../input/checkpoint_test.xml"); - } + XmlWriter::writeFile(*container, "../../input/checkpoint_test.xml"); + std::cout << "New file trying .... " << std::endl; char arg01[] = "MolSim"; char arg11[] = "-f"; - char arg21[] = "../../../tests/checkpoint_output_test.xml"; + char arg21[] = "../../tests/checkpoint_output_test.xml"; char arg31[] = "-c"; char* argv1[] = {arg01, arg11, arg21, arg31}; auto [name1, step1, write_checkpoint1] = CLArgumentParser::parse(4, argv1); From efb5e6c124a420cd3f8f0fb7856640c321be152e Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sun, 26 Jan 2025 14:14:27 +0100 Subject: [PATCH 054/136] fix test paths --- scripts/build | 2 +- tests/ThermostatTest.cpp | 8 ++++---- tests/XmlReaderTest.cpp | 4 ++-- tests/checkpoint_output_test.xml | 2 +- 4 files changed, 8 insertions(+), 8 deletions(-) diff --git a/scripts/build b/scripts/build index 0b8a8f6e..9b52f385 100755 --- a/scripts/build +++ b/scripts/build @@ -41,7 +41,7 @@ printf "\033[32mbuilding '%s'\033[0m\n" "$RELEASE_TYPE" BUILD_DIR="../build${RELEASE_TYPE}" if [ -d "$BUILD_DIR" ] then - printf "\033[32mdetected existing 'buildDir/%s'\033[0m\n" "$RELEASE_TYPE" + printf "\033[32mdetected existing 'build%s'\033[0m\n" "$RELEASE_TYPE" else mkdir -p "$BUILD_DIR" echo "created 'build${RELEASE_TYPE}'" diff --git a/tests/ThermostatTest.cpp b/tests/ThermostatTest.cpp index f01c77f5..c1a16f7c 100644 --- a/tests/ThermostatTest.cpp +++ b/tests/ThermostatTest.cpp @@ -19,7 +19,7 @@ TEST(Thermostat, holding) { char arg0[] = "MolSim"; char arg1[] = "-f"; - char arg2[] = "../../../tests/test_cuboid.xml"; + char arg2[] = "../../tests/test_cuboid.xml"; char* argv[] = {arg0, arg1, arg2}; auto [name, step, checkpoint] = CLArgumentParser::parse(3, argv); @@ -101,7 +101,7 @@ TEST(Thermostat, holding) { TEST(Thermostat, cooling) { char arg0[] = "MolSim"; char arg1[] = "-f"; - char arg2[] = "../../../tests/test_cuboid_cooling.xml"; + char arg2[] = "../../tests/test_cuboid_cooling.xml"; char* argv[] = {arg0, arg1, arg2}; auto [name, step, checkpoint] = CLArgumentParser::parse(3, argv); @@ -175,7 +175,7 @@ TEST(Thermostat, cooling) { TEST(Thermostat, heating) { char arg0[] = "MolSim"; char arg1[] = "-f"; - char arg2[] = "../../../tests/test_cuboid_heating.xml"; + char arg2[] = "../../tests/test_cuboid_heating.xml"; char* argv[] = {arg0, arg1, arg2}; auto [name, step, checkpoint] = CLArgumentParser::parse(3, argv); @@ -251,7 +251,7 @@ TEST(Thermostat, heating) { TEST(Thermostat, gradual) { char arg0[] = "MolSim"; char arg1[] = "-f"; - char arg2[] = "../../../tests/test_cuboid_gradual.xml"; + char arg2[] = "../../tests/test_cuboid_gradual.xml"; char* argv[] = {arg0, arg1, arg2}; auto [name, step, checkpoint] = CLArgumentParser::parse(3, argv); diff --git a/tests/XmlReaderTest.cpp b/tests/XmlReaderTest.cpp index 2578d284..63e32a0b 100644 --- a/tests/XmlReaderTest.cpp +++ b/tests/XmlReaderTest.cpp @@ -50,7 +50,7 @@ TEST(XmlReader, failOnNonXml) { TEST(XmlReader, testCuboid) { std::vector particles; - XmlReader::read(particles, "../../../tests/test_cuboid.xml", arguments); + XmlReader::read(particles, "../../tests/test_cuboid.xml", arguments); EXPECT_EQ(particles.size(), 20); EXPECT_EQ(arguments.t_end, 15); @@ -66,7 +66,7 @@ TEST(XmlReader, testCuboid) { */ TEST(XmlReader, testCuboidSpheroidLinkedCells) { std::vector particles; - XmlReader::read(particles, "../../../tests/test_cuboid_spheroid.xml", arguments); + XmlReader::read(particles, "../../tests/test_cuboid_spheroid.xml", arguments); EXPECT_EQ(particles.size(), 1257); EXPECT_EQ(arguments.t_end, 15); EXPECT_EQ(arguments.delta_t, 0.015); diff --git a/tests/checkpoint_output_test.xml b/tests/checkpoint_output_test.xml index 5b5c80b7..5e7f79f1 100644 --- a/tests/checkpoint_output_test.xml +++ b/tests/checkpoint_output_test.xml @@ -38,6 +38,6 @@ 0.0005 0 true - ../../../input/checkpoint_test.xml + ../../input/checkpoint_test.xml From 77d44c9406bf353e6d4490f9f8b0869b38d79c91 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sun, 26 Jan 2025 14:56:00 +0100 Subject: [PATCH 055/136] test all inputs not failing --- tests/XmlReaderTest.cpp | 63 +++++++++++++++++++++++----- {input => tests}/checkpoint_test.xml | 0 {input => tests}/particles.xml | 0 {input => tests}/test_small.xml | 0 4 files changed, 52 insertions(+), 11 deletions(-) rename {input => tests}/checkpoint_test.xml (100%) rename {input => tests}/particles.xml (100%) rename {input => tests}/test_small.xml (100%) diff --git a/tests/XmlReaderTest.cpp b/tests/XmlReaderTest.cpp index 63e32a0b..56f6874f 100644 --- a/tests/XmlReaderTest.cpp +++ b/tests/XmlReaderTest.cpp @@ -3,14 +3,12 @@ #include #include "../src/io/file/in/xml/XmlReader.h" -#if 1 -#include "../src/io/file/in/xml/input.cxx" // It wants this idk why -#include "../src/io/file/in/xml/input.hxx" - +#include "io/file/in/xml/input.cxx" +#include "io/file/in/xml/input.hxx" +#include "io/file/out/checkpoint-schema.cxx" +#include "io/file/out/checkpoint-schema.hxx" #include "spdlog/fmt/bundled/os.h" #include "testUtil.h" -#include "io/file/out/checkpoint-schema.hxx" -#include "io/file/out/checkpoint-schema.cxx" Arguments arguments = { .t_end = 5, @@ -45,10 +43,10 @@ TEST(XmlReader, failOnNonXml) { /** * @brief checks if cuboids and DirectSum containers are read correctly - * this test will only pass if it is executed via our build script due to hardcoded file paths + * this test will only pass if it is executed via our build script due to + * hardcoded file paths */ TEST(XmlReader, testCuboid) { - std::vector particles; XmlReader::read(particles, "../../tests/test_cuboid.xml", arguments); @@ -62,7 +60,8 @@ TEST(XmlReader, testCuboid) { /** * @brief checks if both cuboids and spheroids are correct, LinkedCellsConfig - * this test will only pass if it is executed via our build script due to hardcoded file paths + * this test will only pass if it is executed via our build script due to + * hardcoded file paths */ TEST(XmlReader, testCuboidSpheroidLinkedCells) { std::vector particles; @@ -73,7 +72,7 @@ TEST(XmlReader, testCuboidSpheroidLinkedCells) { EXPECT_EQ(arguments.force_type, Arguments::LennardJones); EXPECT_TRUE( std::holds_alternative(arguments.container_data)); - const auto &config = std::get(arguments.container_data); + const auto& config = std::get(arguments.container_data); constexpr auto comp = ivec3{400, 400, 1}; EXPECT_IVEC3_EQ(config.domain, comp); EXPECT_EQ(config.cutoff_radius, 3.0); @@ -84,4 +83,46 @@ TEST(XmlReader, testCuboidSpheroidLinkedCells) { EXPECT_EQ(config.boundary_config.z_high, LinkedCellsConfig::Outflow); EXPECT_EQ(config.boundary_config.z_low, LinkedCellsConfig::Outflow); } -#endif \ No newline at end of file + +namespace fs = std::filesystem; + +[[nodiscard]] bool isXMLFile(const fs::path& filePath) noexcept { + return filePath.extension() == ".xml"; +} + +void processXMLFilesInInput(std::vector& paths) { + const std::string inputDir = "../../input"; + + try { + if (!fs::exists(inputDir)) { + std::cerr << "Input directory does not exist: " << inputDir << std::endl; + return; + } + for (const auto& entry : fs::directory_iterator(inputDir)) { + if (entry.is_regular_file() && isXMLFile(entry.path()) && + !fs::is_directory(entry.path())) { + paths.emplace_back(entry.path()); + } + } + } catch (const fs::filesystem_error& e) { + std::cerr << "Filesystem error: " << e.what() << std::endl; + } catch (const std::exception& e) { + std::cerr << "Error: " << e.what() << std::endl; + } +} +TEST(XmlReader, all_inputs_no_error) { + std::vector paths; + processXMLFilesInInput(paths); + + for (const auto& path : paths) { + if (path != "../../input/week43.xml" && + path != "../../input/week43periodic.xml" && + path != "../../input/checkpoint_test.xml") { // because this requires + // checkpoint + SpdWrapper::get()->info("Path {}", path.c_str()); + // that isnt written yet + std::vector particles; + EXPECT_NO_FATAL_FAILURE(XmlReader::read(particles, path, arguments)); + } + } +} \ No newline at end of file diff --git a/input/checkpoint_test.xml b/tests/checkpoint_test.xml similarity index 100% rename from input/checkpoint_test.xml rename to tests/checkpoint_test.xml diff --git a/input/particles.xml b/tests/particles.xml similarity index 100% rename from input/particles.xml rename to tests/particles.xml diff --git a/input/test_small.xml b/tests/test_small.xml similarity index 100% rename from input/test_small.xml rename to tests/test_small.xml From cfbc724dcdbc779da7c9d58cd59b34ca694fe95c Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sun, 26 Jan 2025 15:55:49 +0100 Subject: [PATCH 056/136] mostly tests, some formatting, cases in linkedcells container --- input/checkpoint_test.xml | 421 +++++++++++++++++++ src/calc/VerletIntegrator.h | 1 - src/debug/debug_print.h | 3 + src/defs/Generators/CuboidGenerator.cpp | 14 +- src/defs/Generators/CuboidGenerator.h | 10 +- src/defs/Generators/SpheroidGenerator.cpp | 22 +- src/defs/Generators/SpheroidGenerator.h | 8 +- src/defs/containers/DirectSumContainer.cpp | 8 +- src/defs/containers/LinkedCellsContainer.cpp | 160 +++---- src/defs/containers/LinkedCellsContainer.h | 52 +-- src/forces/Gravity.cpp | 4 +- src/io/CLArgumentParser.cpp | 10 +- src/io/CLArgumentParser.h | 8 +- src/io/file/in/xml/XmlReader.cpp | 44 +- src/io/file/in/xml/XmlReader.h | 26 +- tests/BoundaryConditionsTest.cpp | 36 +- tests/PeriodicBoundaryTest.cpp | 80 ++-- 17 files changed, 671 insertions(+), 236 deletions(-) create mode 100644 input/checkpoint_test.xml diff --git a/input/checkpoint_test.xml b/input/checkpoint_test.xml new file mode 100644 index 00000000..beae10b6 --- /dev/null +++ b/input/checkpoint_test.xml @@ -0,0 +1,421 @@ + + + + + + 0 + 0 + 0 + + + -0.171411273958766 + 0.017805682714513 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 0 + 1.1225 + 0 + + + 0.005717886769296 + -0.14097969926348 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 0 + 2.245 + 0 + + + 0.075628398756773 + -0.058227370160875 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 1.1225 + 0 + 0 + + + 0.101671523409665 + -0.058440003785361 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 1.1225 + 1.1225 + 0 + + + -0.010449378899789 + -0.108907912123567 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 1.1225 + 2.245 + 0 + + + -0.02793671721514 + -0.002863948544169 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 2.245 + 0 + 0 + + + 0.080745488421505 + -0.133418314783138 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 2.245 + 1.1225 + 0 + + + -0.048231620436432 + -0.018917515111695 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 2.245 + 2.245 + 0 + + + 0.019038195229484 + 0.001778663250887 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 0 + 3.3675 + 0 + + + -0.160245069741753 + -0.030433177632549 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 1.1225 + 3.3675 + 0 + + + -0.069003056789251 + 0.119263761036313 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 2.245 + 3.3675 + 0 + + + 0.039878898022719 + 0.183932001456814 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 3.3675 + 0 + 0 + + + -0.040381539473182 + -0.124431204741395 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 3.3675 + 1.1225 + 0 + + + 0.075198966907333 + 0.059770937404545 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 3.3675 + 2.245 + 0 + + + 0.01341068438439 + -0.238647772309973 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + + 3.3675 + 3.3675 + 0 + + + -0.028889381162795 + -0.075648394479965 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 5 + 1 + 1 + + + diff --git a/src/calc/VerletIntegrator.h b/src/calc/VerletIntegrator.h index bfb6801d..50767aae 100644 --- a/src/calc/VerletIntegrator.h +++ b/src/calc/VerletIntegrator.h @@ -5,7 +5,6 @@ #ifndef VERLET_H #define VERLET_H #pragma once -#include #include "Integrator.h" diff --git a/src/debug/debug_print.h b/src/debug/debug_print.h index 23a93af5..df962270 100644 --- a/src/debug/debug_print.h +++ b/src/debug/debug_print.h @@ -18,4 +18,7 @@ #define DEBUG_PRINT_FMT(msg, ...) #endif +#define INFO(msg) SpdWrapper::get()->info(msg); +#define INFO_FMT(msg, ...) SpdWrapper::get()->info(msg, __VA_ARGS__); + #endif // DEBUG_H diff --git a/src/defs/Generators/CuboidGenerator.cpp b/src/defs/Generators/CuboidGenerator.cpp index f241f9a6..add84eb4 100644 --- a/src/defs/Generators/CuboidGenerator.cpp +++ b/src/defs/Generators/CuboidGenerator.cpp @@ -11,20 +11,20 @@ CuboidGenerator::CuboidGenerator(const dvec3 &corner, const std::array &dimensions, const double h, const double m, - const std::array &initialVelocity, + const std::array &initial_velocity, const double mv, const double epsilon, const double sigma, const int type, - const bool twoD) + const bool two_d) : corner(corner), dimensions(dimensions), h(h), m(m), - initialVelocity(initialVelocity), + initialVelocity(initial_velocity), mv(mv), epsilon(epsilon), sigma(sigma), type(type), - twoD(twoD) { + two_d(two_d) { DEBUG_PRINT_FMT("CuboidGenerator of dim {} created with parameters:", twoD ? 2 : 3); DEBUG_PRINT_FMT("corner: ({}, {}, {})", corner[0], corner[1], corner[2]); @@ -51,10 +51,10 @@ void CuboidGenerator::generate(std::vector &particles) { dvec3 position = {corner[0] + i * h, corner[1] + j * h, corner[2] + k * h}; - std::array V = + std::array v = initialVelocity + - maxwellBoltzmannDistributedVelocity(mv, twoD ? 2 : 3); - particles.emplace_back(position, V, m, epsilon, sigma, type); + maxwellBoltzmannDistributedVelocity(mv, two_d ? 2 : 3); + particles.emplace_back(position, v, m, epsilon, sigma, type); } } } diff --git a/src/defs/Generators/CuboidGenerator.h b/src/defs/Generators/CuboidGenerator.h index 7ca7b348..9e0643c3 100644 --- a/src/defs/Generators/CuboidGenerator.h +++ b/src/defs/Generators/CuboidGenerator.h @@ -29,7 +29,7 @@ class CuboidGenerator final : public ParticleGenerator { * here this just describes the behaviour of the brownian motion * initialization */ - const bool twoD{}; + const bool two_d{}; public: /** @@ -38,18 +38,18 @@ class CuboidGenerator final : public ParticleGenerator { * @param dimensions number of particles in each unit direction * @param h distance between pairwise particles * @param m mass of the particles in the cuboid - * @param initialVelocity velocity (imagine this as a net-zero movement of all + * @param initial_velocity velocity (imagine this as a net-zero movement of all * particles) given by the predefined maxwell-boltzmann generator * @param epsilon lj - epsilon * @param sigma lj - sigma * @param mv temperature of our system * @param type type of the particle in the system - * @param twoD dimension of velocity vector of brownian motion + * @param two_d dimension of velocity vector of brownian motion */ CuboidGenerator(const dvec3 &corner, const std::array &dimensions, double h, double m, - const std::array &initialVelocity, double mv, - double epsilon, double sigma, int type, bool twoD); + const std::array &initial_velocity, double mv, + double epsilon, double sigma, int type, bool two_d); /** * @brief generates particles in the shape of a cuboid diff --git a/src/defs/Generators/SpheroidGenerator.cpp b/src/defs/Generators/SpheroidGenerator.cpp index a8b3d789..6d3884ef 100644 --- a/src/defs/Generators/SpheroidGenerator.cpp +++ b/src/defs/Generators/SpheroidGenerator.cpp @@ -11,21 +11,21 @@ SpheroidGenerator::SpheroidGenerator(const dvec3& origin, const int radius, const double h, const double m, - const dvec3& initialVelocity, + const dvec3& initial_velocity, const double epsilon, const double sigma, const int type, const double mv, - const bool twoD) + const bool two_d) : origin(origin), radius(radius - 1), // needs to be minus one because we consider the origin as one h(h), m(m), - initialVelocity(initialVelocity), + initial_velocity(initial_velocity), epsilon(epsilon), sigma(sigma), type(type), mv(mv), - twoD(twoD) { + two_d(two_d) { DEBUG_PRINT_FMT("SpheroidGenerator of dim {} created with parameters:", twoD ? 2 : 3); DEBUG_PRINT_FMT("origin: ({}, {}, {})", origin[0], origin[1], origin[2]); @@ -45,7 +45,7 @@ void SpheroidGenerator::generate(std::vector& particles) { // Approximate the size by area of disk and volume of sphere // There are between (r-h)/h, (r+h)/h particles on one bisector, so we // overestimate with (r+h) - if (twoD) { + if (two_d) { size = static_cast(M_PI * std::pow((radius + h) / h, 2)); } else { size = static_cast((4.0 / 3.0) * M_PI * std::pow((radius + h) / h, 3)); @@ -55,17 +55,17 @@ void SpheroidGenerator::generate(std::vector& particles) { for (int i = -radius; i <= radius; i++) { for (int j = -radius; j <= radius; j++) { for (int k = -radius; k <= radius; k++) { - if (twoD && k != 0) { + if (two_d && k != 0) { continue; } - const double spaceRadius = radius * h; + const double space_radius = radius * h; dvec3 point = {i * h, j * h, k * h}; - if (const double dist = ArrayUtils::L2Norm(1 / spaceRadius * point); + if (const double dist = ArrayUtils::L2Norm(1 / space_radius * point); dist <= 1.0) { dvec3 position = origin + point; - dvec3 V = initialVelocity + - maxwellBoltzmannDistributedVelocity(mv, twoD ? 2 : 3); - particles.emplace_back(position, V, m, epsilon, sigma, type); + dvec3 v = initial_velocity + + maxwellBoltzmannDistributedVelocity(mv, two_d ? 2 : 3); + particles.emplace_back(position, v, m, epsilon, sigma, type); } } } diff --git a/src/defs/Generators/SpheroidGenerator.h b/src/defs/Generators/SpheroidGenerator.h index be54e025..b3188041 100644 --- a/src/defs/Generators/SpheroidGenerator.h +++ b/src/defs/Generators/SpheroidGenerator.h @@ -19,7 +19,7 @@ class SpheroidGenerator final : public ParticleGenerator { const int radius; double h{}; double m{}; - const dvec3 initialVelocity; + const dvec3 initial_velocity; double epsilon{}; double sigma{}; const int type{}; @@ -27,12 +27,12 @@ class SpheroidGenerator final : public ParticleGenerator { /** * only if this is passed with true, spheres will be two Dimensional */ - const bool twoD{}; + const bool two_d{}; public: SpheroidGenerator(const dvec3 &origin, int radius, double h, double m, - const dvec3 &initialVelocity, double epsilon, double sigma, - int type, double mv, bool twoD); + const dvec3 &initial_velocity, double epsilon, double sigma, + int type, double mv, bool two_d); /** * @brief generates a 1 or 2 sphere of particles, vector size is approximated diff --git a/src/defs/containers/DirectSumContainer.cpp b/src/defs/containers/DirectSumContainer.cpp index df2daf00..4bf3b21b 100644 --- a/src/defs/containers/DirectSumContainer.cpp +++ b/src/defs/containers/DirectSumContainer.cpp @@ -86,11 +86,11 @@ void DirectSumContainer::pairIterator( } double DirectSumContainer::getKineticEnergy() { - double E_kin = 0.0; - singleIterator([&E_kin](const Particle& p) { - E_kin += 0.5 * p.getM() * ArrayUtils::L2InnerProduct(p.getV()); + double e_kin = 0.0; + singleIterator([&e_kin](const Particle& p) { + e_kin += 0.5 * p.getM() * ArrayUtils::L2InnerProduct(p.getV()); }); - return E_kin; + return e_kin; } void DirectSumContainer::imposeInvariant() { diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index b620718c..53333ab6 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -60,10 +60,10 @@ LinkedCellsContainer::LinkedCellsContainer( boundary_direction_cells = {}; // precalculate special cells for (std::size_t cell_index = 0; cell_index < cells.size(); ++cell_index) { - auto halo_directions = special_cell_direction( + auto halo_directions = specialCellDirection( cell_index, [this](const std::size_t index) { return isHalo(index); }, -1, 2); - auto boundary_directions = special_cell_direction( + auto boundary_directions = specialCellDirection( cell_index, [this](const std::size_t index) { return isBoundary(index); }, 0, 3); @@ -149,13 +149,13 @@ void LinkedCellsContainer::imposeInvariant() { // register in corresponding cell for (std::size_t index = 0; index < cells.size(); index++) { for (auto it = cells[index].begin(); it < cells[index].end();) { - const std::size_t shouldBeIndex = dvec3ToCellIndex(it->getX()); - if (shouldBeIndex == index) { + const std::size_t should_be_index = dvec3ToCellIndex(it->getX()); + if (should_be_index == index) { ++it; continue; } - cells[shouldBeIndex].push_back(*it); + cells[should_be_index].push_back(*it); it = cells[index].erase(it); } } @@ -176,7 +176,7 @@ void LinkedCellsContainer::imposeInvariant() { break; } case LinkedCellsConfig::BoundaryType::Reflective: { - apply_reflective_boundary(dimension); + applyReflectiveBoundary(dimension); break; } case LinkedCellsConfig::Periodic: { @@ -195,10 +195,10 @@ void LinkedCellsContainer::imposeInvariant() { new_pos[problematic_dimension] += domain[problematic_dimension] * (problematic_dimension_direction % 2 == 0 ? 1 : -1); - const std::size_t shouldBeIndex = dvec3ToCellIndex(new_pos); + const std::size_t should_be_index = dvec3ToCellIndex(new_pos); it->setX(new_pos); - cells[shouldBeIndex].push_back(*it); + cells[should_be_index].push_back(*it); } cells[cell_index].clear(); @@ -226,7 +226,7 @@ void LinkedCellsContainer::imposeInvariant() { std::tie(is_adjacent_cell, adjacent_cell_coordinates, particle_distance_offset) = - reflective_warp_around(cell_to_check, dimension); + reflectiveWarpAround(cell_to_check, dimension); if (!is_adjacent_cell) { continue; @@ -303,25 +303,25 @@ void LinkedCellsContainer::pairIterator( }}; // go over all cell indices - for (std::size_t cellIndex = 0; cellIndex < cells.size(); cellIndex++) { - std::vector &cellParticles = cells[cellIndex]; + for (std::size_t cell_index = 0; cell_index < cells.size(); cell_index++) { + std::vector &cell_particles = cells[cell_index]; - if (cellParticles.empty()) continue; + if (cell_particles.empty()) continue; - ivec3 cellCoordinate = cellIndexToCoord(cellIndex); + ivec3 cellCoordinate = cellIndexToCoord(cell_index); DEBUG_PRINT_FMT("cell index: {}; coord = ({}, {}, {}); halo? = {}", cellIndex, cellCoordinate[0], cellCoordinate[1], cellCoordinate[2], isHalo(cellIndex)); // iterate over particles inside cell - for (std::size_t i = 0; i < cellParticles.size(); ++i) { - for (std::size_t j = i + 1; j < cellParticles.size(); ++j) { - const dvec3 p = cellParticles[i].getX(); - const dvec3 q = cellParticles[j].getX(); + for (std::size_t i = 0; i < cell_particles.size(); ++i) { + for (std::size_t j = i + 1; j < cell_particles.size(); ++j) { + const dvec3 p = cell_particles[i].getX(); + const dvec3 q = cell_particles[j].getX(); if (dvec3 d = {p[0] - q[0], p[1] - q[1], p[2] - q[2]}; d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff * cutoff) continue; - f(cellParticles[i], cellParticles[j]); + f(cell_particles[i], cell_particles[j]); DEBUG_PRINT_FMT("Intra cell pair: ({}, {})", cellParticles[i].getType(), cellParticles[j].getType()); } @@ -330,17 +330,17 @@ void LinkedCellsContainer::pairIterator( // iterate over neighbouring particles for (auto &offset : offsets) { // compute neighbourIndex and check if it is valid - const ivec3 neighbourCoord = {cellCoordinate[0] + offset[0], + const ivec3 neighbour_coord = {cellCoordinate[0] + offset[0], cellCoordinate[1] + offset[1], cellCoordinate[2] + offset[2]}; - if (!isValidCellCoordinate(neighbourCoord)) { + if (!isValidCellCoordinate(neighbour_coord)) { DEBUG_PRINT_FMT("Invalid coord: ({}, {}, {})", neighbourCoord[0], neighbourCoord[1], neighbourCoord[2]) continue; } - const size_t neighbourIndex = cellCoordToIndex(neighbourCoord); + const size_t neighbour_index = cellCoordToIndex(neighbour_coord); DEBUG_PRINT_FMT( "Checking cell i={}; c=({}, {}, {}) for pairs (offset = ({}, {}, " "{}))", @@ -348,19 +348,19 @@ void LinkedCellsContainer::pairIterator( neighbourCoord[2], offset[0], offset[1], offset[2]); // go over all pairs with neighbour particles - std::vector &neighbourParticles = cells[neighbourIndex]; - if (neighbourParticles.empty()) continue; + std::vector &neighbour_particles = cells[neighbour_index]; + if (neighbour_particles.empty()) continue; - for (auto &cellParticle : cellParticles) { - for (auto &neighbourParticle : neighbourParticles) { - auto p = cellParticle.getX(); - auto q = neighbourParticle.getX(); + for (auto &cell_particle : cell_particles) { + for (auto &neighbour_particle : neighbour_particles) { + auto p = cell_particle.getX(); + auto q = neighbour_particle.getX(); if (dvec3 d = {p[0] - q[0], p[1] - q[1], p[2] - q[2]}; d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff * cutoff) continue; - f(cellParticle, neighbourParticle); + f(cell_particle, neighbour_particle); DEBUG_PRINT_FMT("Cross cell pair: ({}, {})", cellParticle.getType(), neighbourParticle.getType()) } @@ -393,12 +393,12 @@ void LinkedCellsContainer::haloIterator( inline std::size_t LinkedCellsContainer::dvec3ToCellIndex( const dvec3 &position) const { - const std::array cellCoords = { + const std::array cell_coords = { static_cast(std::floor(position[0] / cell_dim[0])), static_cast(std::floor(position[1] / cell_dim[1])), static_cast(std::floor(position[2] / cell_dim[2]))}; - return cellCoordToIndex(cellCoords); + return cellCoordToIndex(cell_coords); } inline std::size_t LinkedCellsContainer::cellCoordToIndex( @@ -408,12 +408,12 @@ inline std::size_t LinkedCellsContainer::cellCoordToIndex( } inline ivec3 LinkedCellsContainer::cellIndexToCoord( - std::size_t cellIndex) const { - const int x = static_cast(cellIndex / (cell_count[1] * cell_count[2])); - cellIndex = cellIndex - (x * cell_count[1] * cell_count[2]); + std::size_t cell_index) const { + const int x = static_cast(cell_index / (cell_count[1] * cell_count[2])); + cell_index = cell_index - (x * cell_count[1] * cell_count[2]); - const int y = static_cast(cellIndex / cell_count[2]); - const int z = static_cast(cellIndex - (y * cell_count[2])); + const int y = static_cast(cell_index / cell_count[2]); + const int z = static_cast(cell_index - (y * cell_count[2])); return {x - 1, y - 1, z - 1}; } @@ -425,69 +425,69 @@ inline bool LinkedCellsContainer::isValidCellCoordinate( (-1 <= coordinate[2] && coordinate[2] <= (cell_count[2] - 2)); } -inline bool LinkedCellsContainer::isHalo(const ivec3 cellCoord) const { - return cellCoord[0] == -1 || cellCoord[1] == -1 || cellCoord[2] == -1 || - cellCoord[0] == (cell_count[0] - 2) || - cellCoord[1] == (cell_count[1] - 2) || - cellCoord[2] == (cell_count[2] - 2); +inline bool LinkedCellsContainer::isHalo(const ivec3 cell_coord) const { + return cell_coord[0] == -1 || cell_coord[1] == -1 || cell_coord[2] == -1 || + cell_coord[0] == (cell_count[0] - 2) || + cell_coord[1] == (cell_count[1] - 2) || + cell_coord[2] == (cell_count[2] - 2); } -inline bool LinkedCellsContainer::isHalo(const std::size_t cellIndex) const { - const ivec3 cellCoord = cellIndexToCoord(cellIndex); - return isHalo(cellCoord); +inline bool LinkedCellsContainer::isHalo(const std::size_t cell_index) const { + const ivec3 cell_coord = cellIndexToCoord(cell_index); + return isHalo(cell_coord); } -inline bool LinkedCellsContainer::isBoundary(const ivec3 cellCoord) const { - return (cellCoord[0] == 0 || cellCoord[1] == 0 || cellCoord[2] == 0 || - cellCoord[0] == (cell_count[0] - 3) || - cellCoord[1] == (cell_count[1] - 3) || - cellCoord[2] == (cell_count[2] - 3)) && - !isHalo(cellCoord); +inline bool LinkedCellsContainer::isBoundary(const ivec3 cell_coord) const { + return (cell_coord[0] == 0 || cell_coord[1] == 0 || cell_coord[2] == 0 || + cell_coord[0] == (cell_count[0] - 3) || + cell_coord[1] == (cell_count[1] - 3) || + cell_coord[2] == (cell_count[2] - 3)) && + !isHalo(cell_coord); } inline bool LinkedCellsContainer::isBoundary( - const std::size_t cellIndex) const { - const ivec3 cellCoord = cellIndexToCoord(cellIndex); - return isBoundary(cellCoord); + const std::size_t cell_index) const { + const ivec3 cell_coord = cellIndexToCoord(cell_index); + return isBoundary(cell_coord); } -std::vector LinkedCellsContainer::special_cell_direction( - const std::size_t cellIndex, const std::function &f, - const int lowerMagicNumber, const int upperMagicNumber) const { - if (!f(cellIndex)) return {}; +std::vector LinkedCellsContainer::specialCellDirection( + const std::size_t cell_index, const std::function &f, + const int lower_magic_number, const int upper_magic_number) const { + if (!f(cell_index)) return {}; std::vector directions = {}; - const ivec3 cellCoord = cellIndexToCoord(cellIndex); + const ivec3 cell_coord = cellIndexToCoord(cell_index); - if (cellCoord[0] == lowerMagicNumber) { + if (cell_coord[0] == lower_magic_number) { directions.push_back(xlow); // west } - if (cellCoord[0] == (cell_count[0] - upperMagicNumber)) { + if (cell_coord[0] == (cell_count[0] - upper_magic_number)) { directions.push_back(xhigh); // east } - if (cellCoord[1] == lowerMagicNumber) { + if (cell_coord[1] == lower_magic_number) { directions.push_back(ylow); // down } - if (cellCoord[1] == (cell_count[1] - upperMagicNumber)) { + if (cell_coord[1] == (cell_count[1] - upper_magic_number)) { directions.push_back(yhigh); // up } - if (cellCoord[2] == lowerMagicNumber) { + if (cell_coord[2] == lower_magic_number) { directions.push_back(zlow); // south } - if (cellCoord[2] == (cell_count[2] - upperMagicNumber)) { + if (cell_coord[2] == (cell_count[2] - upper_magic_number)) { directions.push_back(zhigh); // north } return directions; } -bool LinkedCellsContainer::isBoundary_testing( - const std::size_t cellIndex) const { - return isBoundary(cellIndex); +bool LinkedCellsContainer::isBoundaryTesting( + const std::size_t cell_index) const { + return isBoundary(cell_index); } -bool LinkedCellsContainer::isHalo_testing(const std::size_t cellIndex) const { - return isHalo(cellIndex); +bool LinkedCellsContainer::isHaloTesting(const std::size_t cell_index) const { + return isHalo(cell_index); } std::size_t LinkedCellsContainer::dvec3ToCellIndex_testing( @@ -495,7 +495,7 @@ std::size_t LinkedCellsContainer::dvec3ToCellIndex_testing( return dvec3ToCellIndex(position); } -void LinkedCellsContainer::apply_reflective_boundary(const size_t dimension) { +void LinkedCellsContainer::applyReflectiveBoundary(const size_t dimension) { const std::size_t problematic_dimension = dimension / 2; const std::size_t problematic_dimension_direction = dimension % 2; // ensure that GhostParticle only interacts with specific particle @@ -535,7 +535,7 @@ void LinkedCellsContainer::apply_reflective_boundary(const size_t dimension) { } } -std::tuple LinkedCellsContainer::reflective_warp_around( +std::tuple LinkedCellsContainer::reflectiveWarpAround( const ivec3 cell_coordinate, const std::size_t raw_dimension) const { dvec3 offset = {0, 0, 0}; @@ -581,25 +581,25 @@ std::tuple LinkedCellsContainer::reflective_warp_around( } std::tuple -LinkedCellsContainer::reflective_warp_around_testing( +LinkedCellsContainer::reflectiveWarpAroundTesting( const ivec3 cell_coordinate, const std::size_t raw_dimension) const { - return reflective_warp_around(cell_coordinate, raw_dimension); + return reflectiveWarpAround(cell_coordinate, raw_dimension); } -std::size_t LinkedCellsContainer::cellCoordToIndex_testing( +std::size_t LinkedCellsContainer::cellCoordToIndexTesting( const ivec3 position) const { return cellCoordToIndex(position); } -ivec3 LinkedCellsContainer::cellIndexToCoord_testing( - const std::size_t cellIndex) const { - return cellIndexToCoord(cellIndex); +ivec3 LinkedCellsContainer::cellIndexToCoordTesting( + const std::size_t cell_index) const { + return cellIndexToCoord(cell_index); } double LinkedCellsContainer::getKineticEnergy() { - double E_kin = 0.0; - singleIterator([&E_kin](const Particle &p) { - E_kin += p.getM() * ArrayUtils::L2InnerProduct(p.getV()); + double e_kin = 0.0; + singleIterator([&e_kin](const Particle &p) { + e_kin += p.getM() * ArrayUtils::L2InnerProduct(p.getV()); }); - return E_kin * 0.5; + return e_kin * 0.5; } diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index 24d8539a..3c177ca0 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -77,7 +77,7 @@ class LinkedCellsContainer final : public ParticleContainer { * @brief apply reflective boundary condition to a dimension * @param dimension the problematic dimension */ - inline void apply_reflective_boundary(size_t dimension); + inline void applyReflectiveBoundary(size_t dimension); /** *@brief index offsets orthogonal to a cell for each dimension, optimized for @@ -257,21 +257,21 @@ class LinkedCellsContainer final : public ParticleContainer { * @param position Cell coordinate in 3 dimensions * @return Associated cell index */ - [[nodiscard]] std::size_t cellCoordToIndex_testing(ivec3 position) const; + [[nodiscard]] std::size_t cellCoordToIndexTesting(ivec3 position) const; /** * @brief Gets the cell coordinate from the cell index - * @param cellIndex Index of the cell + * @param cell_index Index of the cell * @return Cell coodinate in 3 dimensions */ - [[nodiscard]] inline ivec3 cellIndexToCoord(std::size_t cellIndex) const; + [[nodiscard]] inline ivec3 cellIndexToCoord(std::size_t cell_index) const; /** * @brief API for testing - * @param cellIndex Index of the cell + * @param cell_index Index of the cell * @return Cell coodinate in 3 dimensions */ - [[nodiscard]] ivec3 cellIndexToCoord_testing(std::size_t cellIndex) const; + [[nodiscard]] ivec3 cellIndexToCoordTesting(std::size_t cell_index) const; /** * @brief Checks if a cell coordinate exists in the container @@ -282,45 +282,45 @@ class LinkedCellsContainer final : public ParticleContainer { /** * @brief Checks if a cell coordinate is in the halo of the container - * @param cellCoord Cell coordinate to be checked + * @param cell_coord Cell coordinate to be checked * @return If cell is part of the halo */ - [[nodiscard]] inline bool isHalo(ivec3 cellCoord) const; + [[nodiscard]] inline bool isHalo(ivec3 cell_coord) const; /** * @brief Checks if a cell index is in the halo of the container - * @param cellIndex cell index to be checked + * @param cell_index cell index to be checked * @return If cell is part of the halo */ - [[nodiscard]] inline bool isHalo(std::size_t cellIndex) const; + [[nodiscard]] inline bool isHalo(std::size_t cell_index) const; /** * @brief API for testing - * @param cellIndex cell index to be checked + * @param cell_index cell index to be checked * @return If cell is part of the halo */ - [[nodiscard]] bool isHalo_testing(std::size_t cellIndex) const; + [[nodiscard]] bool isHaloTesting(std::size_t cell_index) const; /** * @brief Checks if a cell coordinate is in the boundary of the container - * @param cellCoord Cell coordinate to be checked + * @param cell_coord Cell coordinate to be checked * @return cell is part of the boundary */ - [[nodiscard]] inline bool isBoundary(ivec3 cellCoord) const; + [[nodiscard]] inline bool isBoundary(ivec3 cell_coord) const; /** * @brief Checks if a cell index is in the boundary of the container - * @param cellIndex cell index to be checked + * @param cell_index cell index to be checked * @return If cell is part of the boundary */ - [[nodiscard]] inline bool isBoundary(std::size_t cellIndex) const; + [[nodiscard]] inline bool isBoundary(std::size_t cell_index) const; /** * @brief API for testing, because gtest does not like inline - * @param cellIndex cell index to be checked + * @param cell_index cell index to be checked * @return If cell is part of the boundary */ - [[nodiscard]] bool isBoundary_testing(std::size_t cellIndex) const; + [[nodiscard]] bool isBoundaryTesting(std::size_t cell_index) const; /** * @brief calculates all directions of the boundary cell @@ -332,15 +332,15 @@ class LinkedCellsContainer final : public ParticleContainer { * 3: up * 4: south * 5: north - * @param cellIndex cell index to be checked + * @param cell_index cell index to be checked * @param f function to check if it is a special cell - * @param lowerMagicNumber lower bound index - * @param upperMagicNumber upper bound index + * @param lower_magic_number lower bound index + * @param upper_magic_number upper bound index * @return the directions of the boundary cell */ - [[nodiscard]] std::vector special_cell_direction( - std::size_t cellIndex, const std::function& f, - int lowerMagicNumber, int upperMagicNumber) const; + [[nodiscard]] std::vector specialCellDirection( + std::size_t cell_index, const std::function& f, + int lower_magic_number, int upper_magic_number) const; /** * @brief Debug method to get direct access to the cells vector @@ -356,7 +356,7 @@ class LinkedCellsContainer final : public ParticleContainer { * @return bool: whether it is a valid cell to be checked, ivec3: real cell, * dvec3: offset to be applied */ - [[nodiscard]] inline std::tuple reflective_warp_around( + [[nodiscard]] inline std::tuple reflectiveWarpAround( ivec3 cell_coordinate, std::size_t raw_dimension) const; /** @@ -366,7 +366,7 @@ class LinkedCellsContainer final : public ParticleContainer { * @return bool: whether it is a valid cell to be checked, ivec3: real cell, * dvec3: offset to be applied */ - [[nodiscard]] std::tuple reflective_warp_around_testing( + [[nodiscard]] std::tuple reflectiveWarpAroundTesting( ivec3 cell_coordinate, std::size_t raw_dimension) const; double getKineticEnergy() override; diff --git a/src/forces/Gravity.cpp b/src/forces/Gravity.cpp index 17491a73..18b8b585 100644 --- a/src/forces/Gravity.cpp +++ b/src/forces/Gravity.cpp @@ -6,8 +6,8 @@ dvec3 Gravity::directionalForce(Particle& p1, Particle& p2) const { const dvec3 r = p2.getX() - p1.getX(); const double dist = ArrayUtils::L2Norm(r); - const double F = (p1.getM() * p2.getM()) / std::pow(dist, 2); - return F / dist * (p2.getX() - p1.getX()); + const double f = (p1.getM() * p2.getM()) / std::pow(dist, 2); + return f / dist * (p2.getX() - p1.getX()); } double Gravity::simpleForce(Particle& p, double distance) { return 0; } diff --git a/src/io/CLArgumentParser.cpp b/src/io/CLArgumentParser.cpp index 19fd3e2e..7f49c056 100644 --- a/src/io/CLArgumentParser.cpp +++ b/src/io/CLArgumentParser.cpp @@ -87,7 +87,7 @@ std::tuple CLArgumentParser::parse( void CLArgumentParser::validateInputFile( const std::filesystem::path &file_path) { - SpdWrapper::get()->warn("Validating: {}", file_path.string()); + SpdWrapper::get()->info("Validating: {}", file_path.string()); if (!exists(file_path) || is_directory(file_path)) { printUsage("File does not exist", file_path); throw std::invalid_argument("Input file '" + std::string(file_path) + @@ -101,10 +101,10 @@ void CLArgumentParser::validateInputFile( } } -void CLArgumentParser::printUsage(const std::string &additionalNote, - const std::string &programName) { +void CLArgumentParser::printUsage(const std::string &additional_note, + const std::string &program_name) { SpdWrapper::get()->set_level(spdlog::level::err); - SpdWrapper::get()->error(additionalNote); + SpdWrapper::get()->error(additional_note); SpdWrapper::get()->error( "Usage: {} [options]\n" "Options:\n" @@ -123,5 +123,5 @@ void CLArgumentParser::printUsage(const std::string &additionalNote, "Example:\n" " {} -f .xml --loglevel info --step_size " "0.01\n", - programName, programName); + program_name, program_name); } diff --git a/src/io/CLArgumentParser.h b/src/io/CLArgumentParser.h index 37a0fe3d..45423284 100644 --- a/src/io/CLArgumentParser.h +++ b/src/io/CLArgumentParser.h @@ -30,11 +30,11 @@ class CLArgumentParser { /** * @brief print usage - * @param additionalNote additional info to customize printout - * @param programName name of the program (argv[0]) + * @param additional_note additional info to customize printout + * @param program_name name of the program (argv[0]) */ - static void printUsage(const std::string &additionalNote, - const std::string &programName); + static void printUsage(const std::string &additional_note, + const std::string &program_name); /** * @brief Validates the existence and validity of an input file. diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 60bd2aba..1fe567e0 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -23,8 +23,9 @@ void XmlReader::read(std::vector& particles, validate_path(path, ".xml", "Simulation input"); try { const std::unique_ptr<::simulation> config = simulation_(filepath); - SpdWrapper::get()->info("Reading XML file {}", filepath); + INFO_FMT("Reading XML file {}", filepath); auto& metadata = config->metadata(); + INFO("Reading containers ...") if (auto& container = metadata.container(); container.directSum().present()) { DirectSumConfig direct_sum_config; @@ -55,6 +56,7 @@ void XmlReader::read(std::vector& particles, SpdWrapper::get()->warn( "No container provided, using default LinkedCells"); } + INFO("Reading interactive forces ...") if (auto& force = metadata.force(); force.LennardJones().present()) { simulation_parameters.interactive_force_types.emplace_back( LennardJonesConfig{}); @@ -66,14 +68,18 @@ void XmlReader::read(std::vector& particles, } else { SpdWrapper::get()->warn("No force provided, using default LennardJones"); } + INFO("Reading singular foces ...") if (auto& singular_force = metadata.force(); singular_force.SingularGravity().present()) { + INFO("Read SingularGravity") simulation_parameters.singular_force_types.emplace_back( SingularGravityConfig{singular_force.SingularGravity()->g().get()}); } + INFO("Checking if checkpoint is present ...") if (metadata.checkpoint().present()) { loadCheckpoint(metadata.checkpoint().get(), particles); } + INFO("Checking for thermostat ...") if (config->thermostat().present()) { auto thermostat = config->thermostat(); ThermostatConfig thermostat_config = { @@ -96,8 +102,6 @@ void XmlReader::read(std::vector& particles, thermostat_config.T_target = thermostat->T_target().get(); } - SpdWrapper::get()->info("Checkpoint thermostat deltaT {}", - thermostat_config.deltaT); simulation_parameters.thermostat_config = thermostat_config; simulation_parameters.use_thermostat = true; } else { @@ -105,8 +109,10 @@ void XmlReader::read(std::vector& particles, } simulation_parameters.delta_t = metadata.delta_t(); simulation_parameters.t_end = metadata.t_end(); - const auto& twoD = metadata.twoD(); + const auto& twoD = metadata.twoD(); + INFO_FMT("Simulation has dimension {}", twoD ? 2 : 3) + INFO("Reading in particle shape configurations ...") if (config->cuboids() != nullptr) { for (const auto& cubes : config->cuboids()->cuboid()) { const auto& _corner = cubes.corner(); @@ -125,7 +131,7 @@ void XmlReader::read(std::vector& particles, } else { mv = cubes.mv(); } - + // These info print themselves CuboidGenerator cg(corner, dimensions, cubes.h(), cubes.mass(), velocity, mv, cubes.epsilon(), cubes.sigma(), cubes.type(), twoD); @@ -133,7 +139,6 @@ void XmlReader::read(std::vector& particles, cg.generate(particles); } } - if (config->spheroids() != nullptr) { for (const auto& spheres : config->spheroids()->spheroid()) { const auto& _origin = spheres.origin(); @@ -164,13 +169,12 @@ void XmlReader::read(std::vector& particles, void XmlReader::loadCheckpoint(const std::string& _filepath, std::vector& particles) { - SpdWrapper::get()->info("Looking and for checkpoint file"); const std::filesystem::path filepath(_filepath); validate_path(filepath, ".xml", "checkpoint"); try { DEBUG_PRINT("Found checkpoint file"); const std::unique_ptr<::CheckpointType> checkpoint = Checkpoint(filepath); - SpdWrapper::get()->info("Reading checkpoint particles"); + INFO("Reading checkpoint particles"); std::vector temp_particles; for (const auto& p : checkpoint->Particles().Particle()) { auto position = @@ -187,8 +191,7 @@ void XmlReader::loadCheckpoint(const std::string& _filepath, temp_particles.emplace_back(position, velocity, force, old_force, mass, type, epsilon, sigma); } - SpdWrapper::get()->info("Read {} particles from checkpoint", - temp_particles.size()); + INFO_FMT("Read {} particles from checkpoint", temp_particles.size()); particles.reserve(particles.size() + temp_particles.size()); particles.insert(particles.end(), temp_particles.begin(), temp_particles.end()); @@ -197,6 +200,27 @@ void XmlReader::loadCheckpoint(const std::string& _filepath, } } +void XmlReader::validateBoundaries( + const LinkedCellsConfig::BoundaryConfig& boundary) { + if (boundary.x_high != boundary.x_low && + (boundary.x_high == LinkedCellsConfig::Periodic || + boundary.x_low == LinkedCellsConfig::Periodic)) { + throw std::runtime_error("x dimension has incompatible boundaries"); + } + + if (boundary.y_high != boundary.y_low && + (boundary.y_high == LinkedCellsConfig::Periodic || + boundary.y_low == LinkedCellsConfig::Periodic)) { + throw std::runtime_error("y dimension has incompatible boundaries"); + } + + if (boundary.z_high != boundary.z_low && + (boundary.z_high == LinkedCellsConfig::Periodic || + boundary.z_low == LinkedCellsConfig::Periodic)) { + throw std::runtime_error("z dimension has incompatible boundaries"); + } +} + using LBoundaryType = LinkedCellsConfig::BoundaryType; // BoundaryType is double used by the // xsd config files so be careful diff --git a/src/io/file/in/xml/XmlReader.h b/src/io/file/in/xml/XmlReader.h index 3edbe444..30c0ebfa 100644 --- a/src/io/file/in/xml/XmlReader.h +++ b/src/io/file/in/xml/XmlReader.h @@ -33,26 +33,14 @@ class XmlReader { * @param boundary the boundary configuration */ static inline void validateBoundaries( - const LinkedCellsConfig::BoundaryConfig& boundary) { - if (boundary.x_high != boundary.x_low && - (boundary.x_high == LinkedCellsConfig::Periodic || - boundary.x_low == LinkedCellsConfig::Periodic)) { - throw std::runtime_error("x dimension has incompatible boundaries"); - } - - if (boundary.y_high != boundary.y_low && - (boundary.y_high == LinkedCellsConfig::Periodic || - boundary.y_low == LinkedCellsConfig::Periodic)) { - throw std::runtime_error("y dimension has incompatible boundaries"); - } - - if (boundary.z_high != boundary.z_low && - (boundary.z_high == LinkedCellsConfig::Periodic || - boundary.z_low == LinkedCellsConfig::Periodic)) { - throw std::runtime_error("z dimension has incompatible boundaries"); - } - } + const LinkedCellsConfig::BoundaryConfig& boundary); + /** + * @brief Reads a xml checkpoint file as specified in + * MolSim/src/io/file/out/checkpoint-schema.xsd + * @param filepath path pointing to checkpoint // TODO default location + * @param particles particles to which the checkpoint is read + */ static void loadCheckpoint(const std::string& filepath, std::vector& particles); }; diff --git a/tests/BoundaryConditionsTest.cpp b/tests/BoundaryConditionsTest.cpp index e1c84320..8808fedc 100644 --- a/tests/BoundaryConditionsTest.cpp +++ b/tests/BoundaryConditionsTest.cpp @@ -44,67 +44,67 @@ TEST(BoundaryConditions, Precalculations) { dvec3 left_center = {-2, -2, 1}; dvec3 left_bottom = {-2, -2, 1}; - EXPECT_EQ(container.isBoundary_testing( + EXPECT_EQ(container.isBoundaryTesting( container.dvec3ToCellIndex_testing(center_center)), true); - EXPECT_EQ(container.isHalo_testing( + EXPECT_EQ(container.isHaloTesting( container.dvec3ToCellIndex_testing(center_center)), false); - EXPECT_EQ(container.isBoundary_testing( + EXPECT_EQ(container.isBoundaryTesting( container.dvec3ToCellIndex_testing(center_top)), false); EXPECT_EQ( - container.isHalo_testing(container.dvec3ToCellIndex_testing(center_top)), + container.isHaloTesting(container.dvec3ToCellIndex_testing(center_top)), true); - EXPECT_EQ(container.isBoundary_testing( + EXPECT_EQ(container.isBoundaryTesting( container.dvec3ToCellIndex_testing(center_bottom)), false); - EXPECT_EQ(container.isHalo_testing( + EXPECT_EQ(container.isHaloTesting( container.dvec3ToCellIndex_testing(center_bottom)), true); - EXPECT_EQ(container.isBoundary_testing( + EXPECT_EQ(container.isBoundaryTesting( container.dvec3ToCellIndex_testing(right_top)), false); EXPECT_EQ( - container.isHalo_testing(container.dvec3ToCellIndex_testing(right_top)), + container.isHaloTesting(container.dvec3ToCellIndex_testing(right_top)), true); - EXPECT_EQ(container.isBoundary_testing( + EXPECT_EQ(container.isBoundaryTesting( container.dvec3ToCellIndex_testing(right_center)), false); - EXPECT_EQ(container.isHalo_testing( + EXPECT_EQ(container.isHaloTesting( container.dvec3ToCellIndex_testing(right_center)), true); - EXPECT_EQ(container.isBoundary_testing( + EXPECT_EQ(container.isBoundaryTesting( container.dvec3ToCellIndex_testing(right_bottom)), false); - EXPECT_EQ(container.isHalo_testing( + EXPECT_EQ(container.isHaloTesting( container.dvec3ToCellIndex_testing(right_bottom)), true); - EXPECT_EQ(container.isBoundary_testing( + EXPECT_EQ(container.isBoundaryTesting( container.dvec3ToCellIndex_testing(left_top)), false); EXPECT_EQ( - container.isHalo_testing(container.dvec3ToCellIndex_testing(left_top)), + container.isHaloTesting(container.dvec3ToCellIndex_testing(left_top)), true); - EXPECT_EQ(container.isBoundary_testing( + EXPECT_EQ(container.isBoundaryTesting( container.dvec3ToCellIndex_testing(left_center)), false); EXPECT_EQ( - container.isHalo_testing(container.dvec3ToCellIndex_testing(left_center)), + container.isHaloTesting(container.dvec3ToCellIndex_testing(left_center)), true); - EXPECT_EQ(container.isBoundary_testing( + EXPECT_EQ(container.isBoundaryTesting( container.dvec3ToCellIndex_testing(left_bottom)), false); EXPECT_EQ( - container.isHalo_testing(container.dvec3ToCellIndex_testing(left_bottom)), + container.isHaloTesting(container.dvec3ToCellIndex_testing(left_bottom)), true); } diff --git a/tests/PeriodicBoundaryTest.cpp b/tests/PeriodicBoundaryTest.cpp index 26598eb0..bcced7b4 100644 --- a/tests/PeriodicBoundaryTest.cpp +++ b/tests/PeriodicBoundaryTest.cpp @@ -73,7 +73,7 @@ TEST(PeriodicBoundary, warpingBothPeriodicForX) { // ee std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(ee, xhigh); + container.reflectiveWarpAroundTesting(ee, xhigh); constexpr dvec3 expected_offset1 = {9, 9, 0}; EXPECT_EQ(is_adjacent, true); EXPECT_IVEC3_EQ(new_coordinates, bb); @@ -81,7 +81,7 @@ TEST(PeriodicBoundary, warpingBothPeriodicForX) { // de std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(de, xhigh); + container.reflectiveWarpAroundTesting(de, xhigh); constexpr dvec3 expected_offset2 = {9, 0, 0}; EXPECT_EQ(is_adjacent, true); EXPECT_IVEC3_EQ(new_coordinates, db); @@ -89,7 +89,7 @@ TEST(PeriodicBoundary, warpingBothPeriodicForX) { // ce std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(ce, xhigh); + container.reflectiveWarpAroundTesting(ce, xhigh); constexpr dvec3 expected_offset3 = {9, 0, 0}; EXPECT_EQ(is_adjacent, true); EXPECT_IVEC3_EQ(new_coordinates, cb); @@ -97,7 +97,7 @@ TEST(PeriodicBoundary, warpingBothPeriodicForX) { // be std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(be, xhigh); + container.reflectiveWarpAroundTesting(be, xhigh); constexpr dvec3 expected_offset4 = {9, 0, 0}; EXPECT_EQ(is_adjacent, true); EXPECT_IVEC3_EQ(new_coordinates, bb); @@ -105,7 +105,7 @@ TEST(PeriodicBoundary, warpingBothPeriodicForX) { // ae std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(ae, xhigh); + container.reflectiveWarpAroundTesting(ae, xhigh); constexpr dvec3 expected_offset5 = {9, -9, 0}; EXPECT_EQ(is_adjacent, true); EXPECT_IVEC3_EQ(new_coordinates, db); @@ -134,12 +134,12 @@ TEST(PeriodicBoundary, warpingBothPeriodicForY) { // ea std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(ea, yhigh); + container.reflectiveWarpAroundTesting(ea, yhigh); EXPECT_EQ(is_adjacent, false) << "wrong adjacency1"; // eb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(eb, yhigh); + container.reflectiveWarpAroundTesting(eb, yhigh); constexpr dvec3 expected_offset2 = {0, 9, 0}; EXPECT_EQ(is_adjacent, true) << "wrong adjacency2"; EXPECT_IVEC3_EQ(new_coordinates, bb); @@ -147,7 +147,7 @@ TEST(PeriodicBoundary, warpingBothPeriodicForY) { // ec std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(ec, yhigh); + container.reflectiveWarpAroundTesting(ec, yhigh); constexpr dvec3 expected_offset3 = {0, 9, 0}; EXPECT_EQ(is_adjacent, true) << "wrong adjacency3"; EXPECT_IVEC3_EQ(new_coordinates, bc); @@ -155,7 +155,7 @@ TEST(PeriodicBoundary, warpingBothPeriodicForY) { // ed std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(ed, yhigh); + container.reflectiveWarpAroundTesting(ed, yhigh); constexpr dvec3 expected_offset4 = {0, 9, 0}; EXPECT_EQ(is_adjacent, true) << "wrong adjacency4"; EXPECT_IVEC3_EQ(new_coordinates, bd); @@ -163,7 +163,7 @@ TEST(PeriodicBoundary, warpingBothPeriodicForY) { // ee std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(ee, yhigh); + container.reflectiveWarpAroundTesting(ee, yhigh); EXPECT_EQ(is_adjacent, false) << "wrong adjacency5"; } @@ -189,12 +189,12 @@ TEST(PeriodicBoundary, warpingXPeriodicForX) { // ee std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(ee, xhigh); + container.reflectiveWarpAroundTesting(ee, xhigh); EXPECT_EQ(is_adjacent, false); // de std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(de, xhigh); + container.reflectiveWarpAroundTesting(de, xhigh); constexpr dvec3 expected_offset2 = {9, 0, 0}; EXPECT_EQ(is_adjacent, true); EXPECT_IVEC3_EQ(new_coordinates, db); @@ -202,7 +202,7 @@ TEST(PeriodicBoundary, warpingXPeriodicForX) { // ce std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(ce, xhigh); + container.reflectiveWarpAroundTesting(ce, xhigh); constexpr dvec3 expected_offset3 = {9, 0, 0}; EXPECT_EQ(is_adjacent, true); EXPECT_IVEC3_EQ(new_coordinates, cb); @@ -210,7 +210,7 @@ TEST(PeriodicBoundary, warpingXPeriodicForX) { // be std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(be, xhigh); + container.reflectiveWarpAroundTesting(be, xhigh); constexpr dvec3 expected_offset4 = {9, 0, 0}; EXPECT_EQ(is_adjacent, true); EXPECT_IVEC3_EQ(new_coordinates, bb); @@ -218,7 +218,7 @@ TEST(PeriodicBoundary, warpingXPeriodicForX) { // ae std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(ae, xhigh); + container.reflectiveWarpAroundTesting(ae, xhigh); EXPECT_EQ(is_adjacent, false); } @@ -244,12 +244,12 @@ TEST(PeriodicBoundary, warpingYPeriodicForY) { // ea std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(ea, yhigh); + container.reflectiveWarpAroundTesting(ea, yhigh); EXPECT_EQ(is_adjacent, false) << "wrong adjacency1"; // eb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(eb, yhigh); + container.reflectiveWarpAroundTesting(eb, yhigh); constexpr dvec3 expected_offset2 = {0, 9, 0}; EXPECT_EQ(is_adjacent, true) << "wrong adjacency2"; EXPECT_IVEC3_EQ(new_coordinates, bb); @@ -257,7 +257,7 @@ TEST(PeriodicBoundary, warpingYPeriodicForY) { // ec std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(ec, yhigh); + container.reflectiveWarpAroundTesting(ec, yhigh); constexpr dvec3 expected_offset3 = {0, 9, 0}; EXPECT_EQ(is_adjacent, true) << "wrong adjacency3"; EXPECT_IVEC3_EQ(new_coordinates, bc); @@ -265,7 +265,7 @@ TEST(PeriodicBoundary, warpingYPeriodicForY) { // ed std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(ed, yhigh); + container.reflectiveWarpAroundTesting(ed, yhigh); constexpr dvec3 expected_offset4 = {0, 9, 0}; EXPECT_EQ(is_adjacent, true) << "wrong adjacency4"; EXPECT_IVEC3_EQ(new_coordinates, bd); @@ -273,7 +273,7 @@ TEST(PeriodicBoundary, warpingYPeriodicForY) { // ee std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing(ee, yhigh); + container.reflectiveWarpAroundTesting(ee, yhigh); EXPECT_EQ(is_adjacent, false) << "wrong adjacency5"; } @@ -304,7 +304,7 @@ TEST(PeriodicBoundaryForce, offsetX) { const auto test = new Particle({-1, 1, 1}, {0, 0, 0}, 1, 5.0, 1); auto [is_adjacent, new_coordinates, particle_offset] = - container.reflective_warp_around_testing(be, xhigh); + container.reflectiveWarpAroundTesting(be, xhigh); constexpr dvec3 expected_offset = {9, 0, 0}; EXPECT_EQ(is_adjacent, true) << "wrong adjacency"; EXPECT_IVEC3_EQ(new_coordinates, bb); @@ -343,7 +343,7 @@ TEST(PeriodicBoundaryForce, offsetY) { const auto test = new Particle({1, -1, 1}, {0, 0, 0}, 1, 5.0, 1); auto [is_adjacent, new_coordinates, particle_offset] = - container.reflective_warp_around_testing(eb, yhigh); + container.reflectiveWarpAroundTesting(eb, yhigh); constexpr dvec3 expected_offset = {0, 9, 0}; EXPECT_EQ(is_adjacent, true) << "wrong adjacency"; EXPECT_IVEC3_EQ(new_coordinates, bb); @@ -382,7 +382,7 @@ TEST(PeriodicBoundaryForce, offsetXY1) { const auto test = new Particle({-1, -1, 1}, {0, 0, 0}, 1, 5.0, 1); auto [is_adjacent, new_coordinates, particle_offset] = - container.reflective_warp_around_testing( + container.reflectiveWarpAroundTesting( ee, xhigh); // xhigh and not yhigh because corners are invalid for yhigh // if both boundaries are periodic to avoid double matching @@ -424,7 +424,7 @@ TEST(PeriodicBoundaryForce, offsetXY2) { const auto test = new Particle({-1, 10, 1}, {0, 0, 0}, 1, 5.0, 1); auto [is_adjacent, new_coordinates, particle_offset] = - container.reflective_warp_around_testing( + container.reflectiveWarpAroundTesting( ae, xhigh); // xhigh and not yhigh because corners are invalid for yhigh // if both boundaries are periodic to avoid double matching @@ -490,9 +490,9 @@ TEST(PeriodicBoundaryMoving, moveXLeft) { // test that particle is registered in its true cell const auto old_cell = - container.getCells()[container.cellCoordToIndex_testing({0, 0, 0})]; + container.getCells()[container.cellCoordToIndexTesting({0, 0, 0})]; const auto new_cell = - container.getCells()[container.cellCoordToIndex_testing({2, 0, 0})]; + container.getCells()[container.cellCoordToIndexTesting({2, 0, 0})]; EXPECT_EQ(old_cell.size(), 0); EXPECT_EQ(new_cell.size(), 1); @@ -545,9 +545,9 @@ TEST(PeriodicBoundaryMoving, moveXRight) { // test that particle is registered in its true cell const auto old_cell = - container.getCells()[container.cellCoordToIndex_testing({2, 0, 0})]; + container.getCells()[container.cellCoordToIndexTesting({2, 0, 0})]; const auto new_cell = - container.getCells()[container.cellCoordToIndex_testing({0, 0, 0})]; + container.getCells()[container.cellCoordToIndexTesting({0, 0, 0})]; EXPECT_EQ(old_cell.size(), 0); EXPECT_EQ(new_cell.size(), 1); @@ -784,9 +784,9 @@ TEST(PeriodicBoundaryMoving, moveYDown) { // test that particle is registered in its true cell const auto old_cell = - container.getCells()[container.cellCoordToIndex_testing({0, 0, 0})]; + container.getCells()[container.cellCoordToIndexTesting({0, 0, 0})]; const auto new_cell = - container.getCells()[container.cellCoordToIndex_testing({0, 2, 0})]; + container.getCells()[container.cellCoordToIndexTesting({0, 2, 0})]; EXPECT_EQ(old_cell.size(), 0); EXPECT_EQ(new_cell.size(), 1); @@ -839,9 +839,9 @@ TEST(PeriodicBoundaryMoving, moveYUp) { // test that particle is registered in its true cell const auto old_cell = - container.getCells()[container.cellCoordToIndex_testing({0, 2, 0})]; + container.getCells()[container.cellCoordToIndexTesting({0, 2, 0})]; const auto new_cell = - container.getCells()[container.cellCoordToIndex_testing({0, 0, 0})]; + container.getCells()[container.cellCoordToIndexTesting({0, 0, 0})]; EXPECT_EQ(old_cell.size(), 0); EXPECT_EQ(new_cell.size(), 1); @@ -894,9 +894,9 @@ TEST(PeriodicBoundaryMoving, moveXYDiagonal1) { // test that particle is registered in its true cell const auto old_cell = - container.getCells()[container.cellCoordToIndex_testing({0, 0, 0})]; + container.getCells()[container.cellCoordToIndexTesting({0, 0, 0})]; const auto new_cell = - container.getCells()[container.cellCoordToIndex_testing({2, 2, 0})]; + container.getCells()[container.cellCoordToIndexTesting({2, 2, 0})]; EXPECT_EQ(old_cell.size(), 0); EXPECT_EQ(new_cell.size(), 1); @@ -949,9 +949,9 @@ TEST(PeriodicBoundaryMoving, moveXYDiagonal2) { // test that particle is registered in its true cell const auto old_cell = - container.getCells()[container.cellCoordToIndex_testing({2, 0, 0})]; + container.getCells()[container.cellCoordToIndexTesting({2, 0, 0})]; const auto new_cell = - container.getCells()[container.cellCoordToIndex_testing({0, 2, 0})]; + container.getCells()[container.cellCoordToIndexTesting({0, 2, 0})]; EXPECT_EQ(old_cell.size(), 0); EXPECT_EQ(new_cell.size(), 1); @@ -1004,9 +1004,9 @@ TEST(PeriodicBoundaryMoving, moveXYDiagonal3) { // test that particle is registered in its true cell const auto old_cell = - container.getCells()[container.cellCoordToIndex_testing({0, 2, 0})]; + container.getCells()[container.cellCoordToIndexTesting({0, 2, 0})]; const auto new_cell = - container.getCells()[container.cellCoordToIndex_testing({2, 0, 0})]; + container.getCells()[container.cellCoordToIndexTesting({2, 0, 0})]; EXPECT_EQ(old_cell.size(), 0); EXPECT_EQ(new_cell.size(), 1); @@ -1059,9 +1059,9 @@ TEST(PeriodicBoundaryMoving, moveXYDiagonal4) { // test that particle is registered in its true cell const auto old_cell = - container.getCells()[container.cellCoordToIndex_testing({2, 2, 0})]; + container.getCells()[container.cellCoordToIndexTesting({2, 2, 0})]; const auto new_cell = - container.getCells()[container.cellCoordToIndex_testing({0, 0, 0})]; + container.getCells()[container.cellCoordToIndexTesting({0, 0, 0})]; EXPECT_EQ(old_cell.size(), 0); EXPECT_EQ(new_cell.size(), 1); From ae8626f610ef3d03eb7e0bb3496a84610e401a79 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sun, 26 Jan 2025 16:08:52 +0100 Subject: [PATCH 057/136] all tests passing after merge --- src/defs/containers/LinkedCellsContainer.cpp | 4 +- src/defs/containers/LinkedCellsContainer.h | 2 +- tests/PeriodicAndReflectiveCornerTest.cpp | 4 +- tests/PeriodicBoundary3DTest.cpp | 600 +++++++++---------- tests/PeriodicBoundaryTest.cpp | 16 +- 5 files changed, 313 insertions(+), 313 deletions(-) diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 0b52a6da..79a8d627 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -521,7 +521,7 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { std::tie(is_adjacent_cell, adjacent_cell_coordinates, particle_distance_offset) = - reflective_warp_around(cell_to_check, dimension); + reflectiveWarpAround(cell_to_check, dimension); if (!is_adjacent_cell) { continue; @@ -557,7 +557,7 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { } } -std::tuple LinkedCellsContainer::reflective_warp_around( +std::tuple LinkedCellsContainer::reflectiveWarpAround( const ivec3 cell_coordinate, const std::size_t raw_dimension) const { dvec3 offset = {0, 0, 0}; diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index d0ec3939..7d6e43e4 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -433,7 +433,7 @@ class LinkedCellsContainer final : public ParticleContainer { * @param raw_dimension the evaluated dimension * @return if cell should be ignored */ - inline bool isDoubleCorner(ivec3 cell_coordinate, std::size_t raw_dimension) const; + [[nodiscard]] inline bool isDoubleCorner(ivec3 cell_coordinate, std::size_t raw_dimension) const; }; /** diff --git a/tests/PeriodicAndReflectiveCornerTest.cpp b/tests/PeriodicAndReflectiveCornerTest.cpp index 59ba40d7..8b16a141 100644 --- a/tests/PeriodicAndReflectiveCornerTest.cpp +++ b/tests/PeriodicAndReflectiveCornerTest.cpp @@ -63,9 +63,9 @@ TEST(PeriodicAndReflective, XPeriodicYReflective) { // test that particle is registered in its true cell const auto old_cell = - container.getCells()[container.cellCoordToIndex_testing({2, 2, 0})]; + container.getCells()[container.cellCoordToIndexTesting({2, 2, 0})]; const auto new_cell = - container.getCells()[container.cellCoordToIndex_testing({0, 2, 0})]; + container.getCells()[container.cellCoordToIndexTesting({0, 2, 0})]; EXPECT_EQ(old_cell.size(), 0); EXPECT_EQ(new_cell.size(), 1); diff --git a/tests/PeriodicBoundary3DTest.cpp b/tests/PeriodicBoundary3DTest.cpp index deb9d92b..b0724722 100644 --- a/tests/PeriodicBoundary3DTest.cpp +++ b/tests/PeriodicBoundary3DTest.cpp @@ -54,39 +54,39 @@ TEST(PeriodicBoundary3D, warpingX) { // row 3 // ea std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, -1}, xhigh); EXPECT_EQ(is_adjacent, false) << "ea"; // eb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, 0}, xhigh); EXPECT_EQ(is_adjacent, false) << "eb"; // ec std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, 1}, xhigh); EXPECT_EQ(is_adjacent, false) << "ec"; // ed std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, 2}, xhigh); EXPECT_EQ(is_adjacent, false) << "ed"; // ee std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, 3}, xhigh); EXPECT_EQ(is_adjacent, false) << "ee"; //----------------------------------------// // row2 // da std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, -1}, xhigh); EXPECT_EQ(is_adjacent, false) << "da"; // db std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, 0}, xhigh); constexpr dvec3 expected_offset11 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "db"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); @@ -94,7 +94,7 @@ TEST(PeriodicBoundary3D, warpingX) { // dc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, 1}, xhigh); constexpr dvec3 expected_offset12 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "dc"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 1}); @@ -102,7 +102,7 @@ TEST(PeriodicBoundary3D, warpingX) { // dd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, 2}, xhigh); constexpr dvec3 expected_offset13 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "dd"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 2}); @@ -110,19 +110,19 @@ TEST(PeriodicBoundary3D, warpingX) { // de std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, 3}, xhigh); EXPECT_EQ(is_adjacent, false) << "de"; //----------------------------------------// // row1 // ca std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, -1}, xhigh); EXPECT_EQ(is_adjacent, false) << "ca"; // cb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, 0}, xhigh); constexpr dvec3 expected_offset21 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "cb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); @@ -130,7 +130,7 @@ TEST(PeriodicBoundary3D, warpingX) { // cc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, 1}, xhigh); constexpr dvec3 expected_offset22 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "cc"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 1}); @@ -138,7 +138,7 @@ TEST(PeriodicBoundary3D, warpingX) { // cd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, 2}, xhigh); constexpr dvec3 expected_offset23 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "cd"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 2}); @@ -146,19 +146,19 @@ TEST(PeriodicBoundary3D, warpingX) { // ce std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, 3}, xhigh); EXPECT_EQ(is_adjacent, false) << "ce"; //----------------------------------------// // row0 // ba std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, -1}, xhigh); EXPECT_EQ(is_adjacent, false) << "ba"; // bb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, 0}, xhigh); constexpr dvec3 expected_offset31 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "bb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -166,7 +166,7 @@ TEST(PeriodicBoundary3D, warpingX) { // bc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, 1}, xhigh); constexpr dvec3 expected_offset32 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "bc"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); @@ -174,7 +174,7 @@ TEST(PeriodicBoundary3D, warpingX) { // bd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, 2}, xhigh); constexpr dvec3 expected_offset33 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "bd"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); @@ -182,34 +182,34 @@ TEST(PeriodicBoundary3D, warpingX) { // be std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, 3}, xhigh); EXPECT_EQ(is_adjacent, false) << "be"; //----------------------------------------// // row-1 // aa std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, -1}, xhigh); EXPECT_EQ(is_adjacent, false) << "aa"; // ab std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, 0}, xhigh); EXPECT_EQ(is_adjacent, false) << "ab"; // ac std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, 1}, xhigh); EXPECT_EQ(is_adjacent, false) << "ac"; // ad std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, 2}, xhigh); EXPECT_EQ(is_adjacent, false) << "ad"; // ae std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, 3}, xhigh); EXPECT_EQ(is_adjacent, false) << "ae"; } @@ -235,39 +235,39 @@ TEST(PeriodicBoundary3D, warpingY) { // row 3 // ea std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, 3}, yhigh); EXPECT_EQ(is_adjacent, false) << "ea"; // eb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, 3}, yhigh); EXPECT_EQ(is_adjacent, false) << "eb"; // ec std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, 3}, yhigh); EXPECT_EQ(is_adjacent, false) << "ec"; // ed std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, 3}, yhigh); EXPECT_EQ(is_adjacent, false) << "ed"; // ee std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, 3}, yhigh); EXPECT_EQ(is_adjacent, false) << "ee"; //----------------------------------------// // row2 // da std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, 2}, yhigh); EXPECT_EQ(is_adjacent, false) << "da"; // db std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, 2}, yhigh); constexpr dvec3 expected_offset11 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "db"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); @@ -275,7 +275,7 @@ TEST(PeriodicBoundary3D, warpingY) { // dc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, 2}, yhigh); constexpr dvec3 expected_offset12 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "dc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 2}); @@ -283,7 +283,7 @@ TEST(PeriodicBoundary3D, warpingY) { // dd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, 2}, yhigh); constexpr dvec3 expected_offset13 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "dd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 2}); @@ -291,19 +291,19 @@ TEST(PeriodicBoundary3D, warpingY) { // de std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, 2}, yhigh); EXPECT_EQ(is_adjacent, false) << "de"; //----------------------------------------// // row1 // ca std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, 1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ca"; // cb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, 1}, yhigh); constexpr dvec3 expected_offset21 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "cb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); @@ -311,7 +311,7 @@ TEST(PeriodicBoundary3D, warpingY) { // cc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, 1}, yhigh); constexpr dvec3 expected_offset22 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "cc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 1}); @@ -319,7 +319,7 @@ TEST(PeriodicBoundary3D, warpingY) { // cd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, 1}, yhigh); constexpr dvec3 expected_offset23 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "cd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 1}); @@ -327,19 +327,19 @@ TEST(PeriodicBoundary3D, warpingY) { // ce std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, 1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ce"; //----------------------------------------// // row0 // ba std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, 0}, yhigh); EXPECT_EQ(is_adjacent, false) << "ba"; // bb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, 0}, yhigh); constexpr dvec3 expected_offset31 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "bb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -347,7 +347,7 @@ TEST(PeriodicBoundary3D, warpingY) { // bc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, 0}, yhigh); constexpr dvec3 expected_offset32 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "bc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); @@ -355,7 +355,7 @@ TEST(PeriodicBoundary3D, warpingY) { // bd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, 0}, yhigh); constexpr dvec3 expected_offset33 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "bd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); @@ -363,34 +363,34 @@ TEST(PeriodicBoundary3D, warpingY) { // be std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, 0}, yhigh); EXPECT_EQ(is_adjacent, false) << "be"; //----------------------------------------// // row-1 // aa std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, -1}, yhigh); EXPECT_EQ(is_adjacent, false) << "aa"; // ab std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, -1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ab"; // ac std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, -1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ac"; // ad std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, -1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ad"; // ae std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, -1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ae"; } @@ -416,39 +416,39 @@ TEST(PeriodicBoundary3D, warpingZ) { // row 3 // ea std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, 2, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ea"; // eb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, 3, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "eb"; // ec std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, 3, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ec"; // ed std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, 3, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ed"; // ee std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, 3, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ee"; //----------------------------------------// // row2 // da std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, 2, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "da"; // db std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, 2, 3}, zhigh); constexpr dvec3 expected_offset11 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "db"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); @@ -456,7 +456,7 @@ TEST(PeriodicBoundary3D, warpingZ) { // dc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, 2, 3}, zhigh); constexpr dvec3 expected_offset12 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "dc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 2, 0}); @@ -464,7 +464,7 @@ TEST(PeriodicBoundary3D, warpingZ) { // dd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, 2, 3}, zhigh); constexpr dvec3 expected_offset13 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "dd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 2, 0}); @@ -472,19 +472,19 @@ TEST(PeriodicBoundary3D, warpingZ) { // de std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, 2, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "de"; //----------------------------------------// // row1 // ca std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, 1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ca"; // cb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, 1, 3}, zhigh); constexpr dvec3 expected_offset21 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "cb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); @@ -492,7 +492,7 @@ TEST(PeriodicBoundary3D, warpingZ) { // cc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, 1, 3}, zhigh); constexpr dvec3 expected_offset22 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "cc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 1, 0}); @@ -500,7 +500,7 @@ TEST(PeriodicBoundary3D, warpingZ) { // cd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, 1, 3}, zhigh); constexpr dvec3 expected_offset23 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "cd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 1, 0}); @@ -508,19 +508,19 @@ TEST(PeriodicBoundary3D, warpingZ) { // ce std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, 1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ce"; //----------------------------------------// // row0 // ba std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, 0, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ba"; // bb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, 0, 3}, zhigh); constexpr dvec3 expected_offset31 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "bb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -528,7 +528,7 @@ TEST(PeriodicBoundary3D, warpingZ) { // bc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, 0, 3}, zhigh); constexpr dvec3 expected_offset32 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "bc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); @@ -536,7 +536,7 @@ TEST(PeriodicBoundary3D, warpingZ) { // bd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, 0, 3}, zhigh); constexpr dvec3 expected_offset33 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "bd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); @@ -544,34 +544,34 @@ TEST(PeriodicBoundary3D, warpingZ) { // be std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, 0, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "be"; //----------------------------------------// // row-1 // aa std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "aa"; // ab std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ab"; // ac std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ac"; // ad std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ad"; // ae std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ae"; } @@ -599,12 +599,12 @@ TEST(PeriodicBoundary3D, warpingXY) { // row 3 // ea std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, -1}, xhigh); EXPECT_EQ(is_adjacent, false) << "ea"; // eb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, 0}, xhigh); constexpr dvec3 expected_offset01 = {3, 3, 0}; EXPECT_EQ(is_adjacent, true) << "eb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -612,7 +612,7 @@ TEST(PeriodicBoundary3D, warpingXY) { // ec std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, 1}, xhigh); constexpr dvec3 expected_offset02 = {3, 3, 0}; EXPECT_EQ(is_adjacent, true) << "ec"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); @@ -620,7 +620,7 @@ TEST(PeriodicBoundary3D, warpingXY) { // ed std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, 2}, xhigh); constexpr dvec3 expected_offset03 = {3, 3, 0}; EXPECT_EQ(is_adjacent, true) << "ed"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); @@ -628,19 +628,19 @@ TEST(PeriodicBoundary3D, warpingXY) { // ee std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, 3}, xhigh); EXPECT_EQ(is_adjacent, false) << "ee"; //----------------------------------------// // row2 // da std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, -1}, xhigh); EXPECT_EQ(is_adjacent, false) << "da"; // db std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, 0}, xhigh); constexpr dvec3 expected_offset11 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "db"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); @@ -648,7 +648,7 @@ TEST(PeriodicBoundary3D, warpingXY) { // dc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, 1}, xhigh); constexpr dvec3 expected_offset12 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "dc"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 1}); @@ -656,7 +656,7 @@ TEST(PeriodicBoundary3D, warpingXY) { // dd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, 2}, xhigh); constexpr dvec3 expected_offset13 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "dd"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 2}); @@ -664,19 +664,19 @@ TEST(PeriodicBoundary3D, warpingXY) { // de std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, 3}, xhigh); EXPECT_EQ(is_adjacent, false) << "de"; //----------------------------------------// // row1 // ca std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, -1}, xhigh); EXPECT_EQ(is_adjacent, false) << "ca"; // cb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, 0}, xhigh); constexpr dvec3 expected_offset21 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "cb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); @@ -684,7 +684,7 @@ TEST(PeriodicBoundary3D, warpingXY) { // cc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, 1}, xhigh); constexpr dvec3 expected_offset22 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "cc"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 1}); @@ -692,7 +692,7 @@ TEST(PeriodicBoundary3D, warpingXY) { // cd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, 2}, xhigh); constexpr dvec3 expected_offset23 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "cd"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 2}); @@ -700,19 +700,19 @@ TEST(PeriodicBoundary3D, warpingXY) { // ce std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, 3}, xhigh); EXPECT_EQ(is_adjacent, false) << "ce"; //----------------------------------------// // row0 // ba std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, -1}, xhigh); EXPECT_EQ(is_adjacent, false) << "ba"; // bb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, 0}, xhigh); constexpr dvec3 expected_offset31 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "bb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -720,7 +720,7 @@ TEST(PeriodicBoundary3D, warpingXY) { // bc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, 1}, xhigh); constexpr dvec3 expected_offset32 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "bc"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); @@ -728,7 +728,7 @@ TEST(PeriodicBoundary3D, warpingXY) { // bd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, 2}, xhigh); constexpr dvec3 expected_offset33 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "bd"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); @@ -736,19 +736,19 @@ TEST(PeriodicBoundary3D, warpingXY) { // be std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, 3}, xhigh); EXPECT_EQ(is_adjacent, false) << "be"; //----------------------------------------// // row-1 // aa std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, -1}, xhigh); EXPECT_EQ(is_adjacent, false) << "aa"; // ab std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, 0}, xhigh); constexpr dvec3 expected_offset41 = {3, -3, 0}; EXPECT_EQ(is_adjacent, true) << "ab"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); @@ -756,7 +756,7 @@ TEST(PeriodicBoundary3D, warpingXY) { // ac std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, 1}, xhigh); constexpr dvec3 expected_offset42 = {3, -3, 0}; EXPECT_EQ(is_adjacent, true) << "ac"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 1}); @@ -764,7 +764,7 @@ TEST(PeriodicBoundary3D, warpingXY) { // ad std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, 2}, xhigh); constexpr dvec3 expected_offset43 = {3, -3, 0}; EXPECT_EQ(is_adjacent, true) << "ad"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 2}); @@ -772,7 +772,7 @@ TEST(PeriodicBoundary3D, warpingXY) { // ae std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, 3}, xhigh); EXPECT_EQ(is_adjacent, false) << "ae"; // --------------------------------------------------------------------------- @@ -780,39 +780,39 @@ TEST(PeriodicBoundary3D, warpingXY) { // row 3 // ea std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, 3}, yhigh); EXPECT_EQ(is_adjacent, false) << "ea"; // eb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, 3}, yhigh); EXPECT_EQ(is_adjacent, false) << "eb"; // ec std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, 3}, yhigh); EXPECT_EQ(is_adjacent, false) << "ec"; // ed std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, 3}, yhigh); EXPECT_EQ(is_adjacent, false) << "ed"; // ee std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, 3}, yhigh); EXPECT_EQ(is_adjacent, false) << "ee"; //----------------------------------------// // row2 // da std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, 2}, yhigh); EXPECT_EQ(is_adjacent, false) << "da"; // db std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, 2}, yhigh); constexpr dvec3 expected_offset111 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "db"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); @@ -820,7 +820,7 @@ TEST(PeriodicBoundary3D, warpingXY) { // dc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, 2}, yhigh); constexpr dvec3 expected_offset112 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "dc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 2}); @@ -828,7 +828,7 @@ TEST(PeriodicBoundary3D, warpingXY) { // dd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, 2}, yhigh); constexpr dvec3 expected_offset113 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "dd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 2}); @@ -836,19 +836,19 @@ TEST(PeriodicBoundary3D, warpingXY) { // de std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, 2}, yhigh); EXPECT_EQ(is_adjacent, false) << "de"; //----------------------------------------// // row1 // ca std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, 1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ca"; // cb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, 1}, yhigh); constexpr dvec3 expected_offset121 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "cb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); @@ -856,7 +856,7 @@ TEST(PeriodicBoundary3D, warpingXY) { // cc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, 1}, yhigh); constexpr dvec3 expected_offset122 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "cc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 1}); @@ -864,7 +864,7 @@ TEST(PeriodicBoundary3D, warpingXY) { // cd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, 1}, yhigh); constexpr dvec3 expected_offset123 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "cd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 1}); @@ -872,19 +872,19 @@ TEST(PeriodicBoundary3D, warpingXY) { // ce std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, 1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ce"; //----------------------------------------// // row0 // ba std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, 0}, yhigh); EXPECT_EQ(is_adjacent, false) << "ba"; // bb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, 0}, yhigh); constexpr dvec3 expected_offset131 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "bb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -892,7 +892,7 @@ TEST(PeriodicBoundary3D, warpingXY) { // bc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, 0}, yhigh); constexpr dvec3 expected_offset132 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "bc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); @@ -900,7 +900,7 @@ TEST(PeriodicBoundary3D, warpingXY) { // bd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, 0}, yhigh); constexpr dvec3 expected_offset133 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "bd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); @@ -908,34 +908,34 @@ TEST(PeriodicBoundary3D, warpingXY) { // be std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, 0}, yhigh); EXPECT_EQ(is_adjacent, false) << "be"; //----------------------------------------// // row-1 // aa std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, -1}, yhigh); EXPECT_EQ(is_adjacent, false) << "aa"; // ab std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, -1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ab"; // ac std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, -1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ac"; // ad std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, -1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ad"; // ae std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, -1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ae"; } @@ -962,34 +962,34 @@ TEST(PeriodicBoundary3D, warpingXZ) { // row 3 // ea std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, -1}, xhigh); EXPECT_EQ(is_adjacent, false) << "ea"; // eb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, 0}, xhigh); EXPECT_EQ(is_adjacent, false) << "eb"; // ec std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, 1}, xhigh); EXPECT_EQ(is_adjacent, false) << "ec"; // ed std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, 2}, xhigh); EXPECT_EQ(is_adjacent, false) << "ed"; // ee std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, 3}, xhigh); EXPECT_EQ(is_adjacent, false) << "ee"; //----------------------------------------// // row2 // da std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, -1}, xhigh); constexpr dvec3 expected_offset10 = {3, 0, -3}; EXPECT_EQ(is_adjacent, true) << "da"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 2}); @@ -997,7 +997,7 @@ TEST(PeriodicBoundary3D, warpingXZ) { // db std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, 0}, xhigh); constexpr dvec3 expected_offset11 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "db"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); @@ -1005,7 +1005,7 @@ TEST(PeriodicBoundary3D, warpingXZ) { // dc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, 1}, xhigh); constexpr dvec3 expected_offset12 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "dc"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 1}); @@ -1013,7 +1013,7 @@ TEST(PeriodicBoundary3D, warpingXZ) { // dd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, 2}, xhigh); constexpr dvec3 expected_offset13 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "dd"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 2}); @@ -1021,7 +1021,7 @@ TEST(PeriodicBoundary3D, warpingXZ) { // de std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, 3}, xhigh); constexpr dvec3 expected_offset14 = {3, 0, 3}; EXPECT_EQ(is_adjacent, true) << "de"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); @@ -1031,7 +1031,7 @@ TEST(PeriodicBoundary3D, warpingXZ) { // row1 // ca std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, -1}, xhigh); constexpr dvec3 expected_offset20 = {3, 0, -3}; EXPECT_EQ(is_adjacent, true) << "ca"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 2}); @@ -1039,7 +1039,7 @@ TEST(PeriodicBoundary3D, warpingXZ) { // cb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, 0}, xhigh); constexpr dvec3 expected_offset21 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "cb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); @@ -1047,7 +1047,7 @@ TEST(PeriodicBoundary3D, warpingXZ) { // cc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, 1}, xhigh); constexpr dvec3 expected_offset22 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "cc"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 1}); @@ -1055,7 +1055,7 @@ TEST(PeriodicBoundary3D, warpingXZ) { // cd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, 2}, xhigh); constexpr dvec3 expected_offset23 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "cd"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 2}); @@ -1063,7 +1063,7 @@ TEST(PeriodicBoundary3D, warpingXZ) { // ce std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, 3}, xhigh); constexpr dvec3 expected_offset24 = {3, 0, 3}; EXPECT_EQ(is_adjacent, true) << "ce"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); @@ -1073,14 +1073,14 @@ TEST(PeriodicBoundary3D, warpingXZ) { // row0 // ba std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, -1}, xhigh); constexpr dvec3 expected_offset30 = {3, 0, -3}; EXPECT_EQ(is_adjacent, true) << "ba"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); DVEC3_NEAR(offset, expected_offset30, "Offset wrong", 1e-5); // bb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, 0}, xhigh); constexpr dvec3 expected_offset31 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "bb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -1088,7 +1088,7 @@ TEST(PeriodicBoundary3D, warpingXZ) { // bc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, 1}, xhigh); constexpr dvec3 expected_offset32 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "bc"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); @@ -1096,7 +1096,7 @@ TEST(PeriodicBoundary3D, warpingXZ) { // bd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, 2}, xhigh); constexpr dvec3 expected_offset33 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "bd"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); @@ -1104,7 +1104,7 @@ TEST(PeriodicBoundary3D, warpingXZ) { // be std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, 3}, xhigh); constexpr dvec3 expected_offset34 = {3, 0, 3}; EXPECT_EQ(is_adjacent, true) << "be"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -1114,27 +1114,27 @@ TEST(PeriodicBoundary3D, warpingXZ) { // row-1 // aa std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, -1}, xhigh); EXPECT_EQ(is_adjacent, false) << "aa"; // ab std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, 0}, xhigh); EXPECT_EQ(is_adjacent, false) << "ab"; // ac std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, 1}, xhigh); EXPECT_EQ(is_adjacent, false) << "ac"; // ad std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, 2}, xhigh); EXPECT_EQ(is_adjacent, false) << "ad"; // ae std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, 3}, xhigh); EXPECT_EQ(is_adjacent, false) << "ae"; // --------------------------------------------------------------------------- @@ -1142,39 +1142,39 @@ TEST(PeriodicBoundary3D, warpingXZ) { // row 3 // ea std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, 2, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ea"; // eb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, 3, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "eb"; // ec std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, 3, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ec"; // ed std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, 3, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ed"; // ee std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, 3, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ee"; //----------------------------------------// // row2 // da std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, 2, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "da"; // db std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, 2, 3}, zhigh); constexpr dvec3 expected_offset111 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "db"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); @@ -1182,7 +1182,7 @@ TEST(PeriodicBoundary3D, warpingXZ) { // dc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, 2, 3}, zhigh); constexpr dvec3 expected_offset112 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "dc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 2, 0}); @@ -1190,7 +1190,7 @@ TEST(PeriodicBoundary3D, warpingXZ) { // dd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, 2, 3}, zhigh); constexpr dvec3 expected_offset113 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "dd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 2, 0}); @@ -1198,19 +1198,19 @@ TEST(PeriodicBoundary3D, warpingXZ) { // de std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, 2, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "de"; //----------------------------------------// // row1 // ca std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, 1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ca"; // cb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, 1, 3}, zhigh); constexpr dvec3 expected_offset121 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "cb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); @@ -1218,7 +1218,7 @@ TEST(PeriodicBoundary3D, warpingXZ) { // cc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, 1, 3}, zhigh); constexpr dvec3 expected_offset122 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "cc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 1, 0}); @@ -1226,7 +1226,7 @@ TEST(PeriodicBoundary3D, warpingXZ) { // cd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, 1, 3}, zhigh); constexpr dvec3 expected_offset123 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "cd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 1, 0}); @@ -1234,19 +1234,19 @@ TEST(PeriodicBoundary3D, warpingXZ) { // ce std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, 1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ce"; //----------------------------------------// // row0 // ba std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, 0, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ba"; // bb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, 0, 3}, zhigh); constexpr dvec3 expected_offset131 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "bb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -1254,7 +1254,7 @@ TEST(PeriodicBoundary3D, warpingXZ) { // bc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, 0, 3}, zhigh); constexpr dvec3 expected_offset132 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "bc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); @@ -1262,7 +1262,7 @@ TEST(PeriodicBoundary3D, warpingXZ) { // bd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, 0, 3}, zhigh); constexpr dvec3 expected_offset133 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "bd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); @@ -1270,34 +1270,34 @@ TEST(PeriodicBoundary3D, warpingXZ) { // be std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, 0, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "be"; //----------------------------------------// // row-1 // aa std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "aa"; // ab std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ab"; // ac std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ac"; // ad std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ad"; // ae std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ae"; } @@ -1324,12 +1324,12 @@ TEST(PeriodicBoundary3D, warpingYZ) { // row 3 // ea std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, 3}, yhigh); EXPECT_EQ(is_adjacent, false) << "ea"; // eb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, 3}, yhigh); constexpr dvec3 expected_offset00011 = {0, 3, 3}; EXPECT_EQ(is_adjacent, true) << "eb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -1337,7 +1337,7 @@ TEST(PeriodicBoundary3D, warpingYZ) { // ec std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, 3}, yhigh); constexpr dvec3 expected_offset011 = {0, 3, 3}; EXPECT_EQ(is_adjacent, true) << "ec"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); @@ -1345,7 +1345,7 @@ TEST(PeriodicBoundary3D, warpingYZ) { // ed std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, 3}, yhigh); constexpr dvec3 expected_offset0011 = {0, 3, 3}; EXPECT_EQ(is_adjacent, true) << "ed"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); @@ -1353,19 +1353,19 @@ TEST(PeriodicBoundary3D, warpingYZ) { // ee std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, 3}, yhigh); EXPECT_EQ(is_adjacent, false) << "ee"; //----------------------------------------// // row2 // da std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, 2}, yhigh); EXPECT_EQ(is_adjacent, false) << "da"; // db std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, 2}, yhigh); constexpr dvec3 expected_offset11 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "db"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); @@ -1373,7 +1373,7 @@ TEST(PeriodicBoundary3D, warpingYZ) { // dc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, 2}, yhigh); constexpr dvec3 expected_offset12 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "dc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 2}); @@ -1381,7 +1381,7 @@ TEST(PeriodicBoundary3D, warpingYZ) { // dd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, 2}, yhigh); constexpr dvec3 expected_offset13 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "dd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 2}); @@ -1389,19 +1389,19 @@ TEST(PeriodicBoundary3D, warpingYZ) { // de std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, 2}, yhigh); EXPECT_EQ(is_adjacent, false) << "de"; //----------------------------------------// // row1 // ca std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, 1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ca"; // cb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, 1}, yhigh); constexpr dvec3 expected_offset21 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "cb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); @@ -1409,7 +1409,7 @@ TEST(PeriodicBoundary3D, warpingYZ) { // cc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, 1}, yhigh); constexpr dvec3 expected_offset22 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "cc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 1}); @@ -1417,7 +1417,7 @@ TEST(PeriodicBoundary3D, warpingYZ) { // cd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, 1}, yhigh); constexpr dvec3 expected_offset23 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "cd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 1}); @@ -1425,19 +1425,19 @@ TEST(PeriodicBoundary3D, warpingYZ) { // ce std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, 1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ce"; //----------------------------------------// // row0 // ba std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, 0}, yhigh); EXPECT_EQ(is_adjacent, false) << "ba"; // bb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, 0}, yhigh); constexpr dvec3 expected_offset31 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "bb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -1445,7 +1445,7 @@ TEST(PeriodicBoundary3D, warpingYZ) { // bc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, 0}, yhigh); constexpr dvec3 expected_offset32 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "bc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); @@ -1453,7 +1453,7 @@ TEST(PeriodicBoundary3D, warpingYZ) { // bd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, 0}, yhigh); constexpr dvec3 expected_offset33 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "bd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); @@ -1461,19 +1461,19 @@ TEST(PeriodicBoundary3D, warpingYZ) { // be std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, 0}, yhigh); EXPECT_EQ(is_adjacent, false) << "be"; //----------------------------------------// // row-1 // aa std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, -1}, yhigh); EXPECT_EQ(is_adjacent, false) << "aa"; // ab std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, -1}, yhigh); constexpr dvec3 expected_offset110000 = {0, 3, -3}; EXPECT_EQ(is_adjacent, true) << "ab"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); @@ -1481,7 +1481,7 @@ TEST(PeriodicBoundary3D, warpingYZ) { // ac std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, -1}, yhigh); constexpr dvec3 expected_offset11200 = {0, 3, -3}; EXPECT_EQ(is_adjacent, true) << "ac"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 2}); @@ -1489,7 +1489,7 @@ TEST(PeriodicBoundary3D, warpingYZ) { // ad std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, -1}, yhigh); constexpr dvec3 expected_offset111000 = {0, 3, -3}; EXPECT_EQ(is_adjacent, true) << "ad"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 2}); @@ -1497,7 +1497,7 @@ TEST(PeriodicBoundary3D, warpingYZ) { // ae std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, -1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ae"; // --------------------------------------------------------------------------- @@ -1505,39 +1505,39 @@ TEST(PeriodicBoundary3D, warpingYZ) { // row 3 // ea std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, 2, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ea"; // eb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, 3, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "eb"; // ec std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, 3, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ec"; // ed std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, 3, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ed"; // ee std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, 3, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ee"; //----------------------------------------// // row2 // da std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, 2, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "da"; // db std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, 2, 3}, zhigh); constexpr dvec3 expected_offset111 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "db"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); @@ -1545,7 +1545,7 @@ TEST(PeriodicBoundary3D, warpingYZ) { // dc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, 2, 3}, zhigh); constexpr dvec3 expected_offset112 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "dc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 2, 0}); @@ -1553,7 +1553,7 @@ TEST(PeriodicBoundary3D, warpingYZ) { // dd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, 2, 3}, zhigh); constexpr dvec3 expected_offset113 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "dd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 2, 0}); @@ -1561,19 +1561,19 @@ TEST(PeriodicBoundary3D, warpingYZ) { // de std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, 2, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "de"; //----------------------------------------// // row1 // ca std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, 1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ca"; // cb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, 1, 3}, zhigh); constexpr dvec3 expected_offset121 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "cb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); @@ -1581,7 +1581,7 @@ TEST(PeriodicBoundary3D, warpingYZ) { // cc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, 1, 3}, zhigh); constexpr dvec3 expected_offset122 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "cc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 1, 0}); @@ -1589,7 +1589,7 @@ TEST(PeriodicBoundary3D, warpingYZ) { // cd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, 1, 3}, zhigh); constexpr dvec3 expected_offset123 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "cd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 1, 0}); @@ -1597,19 +1597,19 @@ TEST(PeriodicBoundary3D, warpingYZ) { // ce std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, 1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ce"; //----------------------------------------// // row0 // ba std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, 0, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ba"; // bb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, 0, 3}, zhigh); constexpr dvec3 expected_offset131 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "bb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -1617,7 +1617,7 @@ TEST(PeriodicBoundary3D, warpingYZ) { // bc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, 0, 3}, zhigh); constexpr dvec3 expected_offset132 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "bc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); @@ -1625,7 +1625,7 @@ TEST(PeriodicBoundary3D, warpingYZ) { // bd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, 0, 3}, zhigh); constexpr dvec3 expected_offset133 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "bd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); @@ -1633,34 +1633,34 @@ TEST(PeriodicBoundary3D, warpingYZ) { // be std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, 0, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "be"; //----------------------------------------// // row-1 // aa std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "aa"; // ab std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ab"; // ac std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ac"; // ad std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ad"; // ae std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ae"; } @@ -1687,7 +1687,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // row 3 // ea std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, -1}, xhigh); constexpr dvec3 expected_offset801 = {3, 3, -3}; EXPECT_EQ(is_adjacent, true) << "ea"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); @@ -1695,7 +1695,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // eb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, 0}, xhigh); constexpr dvec3 expected_offset01 = {3, 3, 0}; EXPECT_EQ(is_adjacent, true) << "eb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -1703,7 +1703,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // ec std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, 1}, xhigh); constexpr dvec3 expected_offset02 = {3, 3, 0}; EXPECT_EQ(is_adjacent, true) << "ec"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); @@ -1711,7 +1711,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // ed std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, 2}, xhigh); constexpr dvec3 expected_offset03 = {3, 3, 0}; EXPECT_EQ(is_adjacent, true) << "ed"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); @@ -1719,7 +1719,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // ee std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, 3, 3}, xhigh); constexpr dvec3 expected_offset803 = {3, 3, 3}; EXPECT_EQ(is_adjacent, true) << "ee"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -1729,7 +1729,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // row2 // da std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, -1}, xhigh); constexpr dvec3 expected_offset811 = {3, 0, -3}; EXPECT_EQ(is_adjacent, true) << "da"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 2}); @@ -1737,7 +1737,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // db std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, 0}, xhigh); constexpr dvec3 expected_offset11 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "db"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); @@ -1745,7 +1745,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // dc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, 1}, xhigh); constexpr dvec3 expected_offset12 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "dc"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 1}); @@ -1753,7 +1753,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // dd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, 2}, xhigh); constexpr dvec3 expected_offset13 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "dd"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 2}); @@ -1761,7 +1761,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // de std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, 2, 3}, xhigh); constexpr dvec3 expected_offset813 = {3, 0, 3}; EXPECT_EQ(is_adjacent, true) << "de"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); @@ -1771,7 +1771,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // row1 // ca std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, -1}, xhigh); constexpr dvec3 expected_offset821 = {3, 0, -3}; EXPECT_EQ(is_adjacent, true) << "ca"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 2}); @@ -1779,7 +1779,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // cb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, 0}, xhigh); constexpr dvec3 expected_offset21 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "cb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); @@ -1787,7 +1787,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // cc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, 1}, xhigh); constexpr dvec3 expected_offset22 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "cc"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 1}); @@ -1795,7 +1795,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // cd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, 2}, xhigh); constexpr dvec3 expected_offset23 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "cd"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 2}); @@ -1803,7 +1803,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // ce std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, 1, 3}, xhigh); constexpr dvec3 expected_offset823 = {3, 0, 3}; EXPECT_EQ(is_adjacent, true) << "ce"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); @@ -1813,7 +1813,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // row0 // ba std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, -1}, xhigh); constexpr dvec3 expected_offset831 = {3, 0, -3}; EXPECT_EQ(is_adjacent, true) << "bb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); @@ -1821,7 +1821,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // bb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, 0}, xhigh); constexpr dvec3 expected_offset31 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "bb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -1829,7 +1829,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // bc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, 1}, xhigh); constexpr dvec3 expected_offset32 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "bc"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); @@ -1837,7 +1837,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // bd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, 2}, xhigh); constexpr dvec3 expected_offset33 = {3, 0, 0}; EXPECT_EQ(is_adjacent, true) << "bd"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); @@ -1845,7 +1845,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // be std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, 0, 3}, xhigh); constexpr dvec3 expected_offset833 = {3, 0, 3}; EXPECT_EQ(is_adjacent, true) << "be"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -1855,7 +1855,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // row-1 // aa std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, -1}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, -1}, xhigh); constexpr dvec3 expected_offset841 = {3, -3, -3}; EXPECT_EQ(is_adjacent, true) << "aa"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 2}); @@ -1863,7 +1863,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // ab std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 0}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, 0}, xhigh); constexpr dvec3 expected_offset41 = {3, -3, 0}; EXPECT_EQ(is_adjacent, true) << "ab"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); @@ -1871,7 +1871,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // ac std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 1}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, 1}, xhigh); constexpr dvec3 expected_offset42 = {3, -3, 0}; EXPECT_EQ(is_adjacent, true) << "ac"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 1}); @@ -1879,7 +1879,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // ad std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 2}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, 2}, xhigh); constexpr dvec3 expected_offset43 = {3, -3, 0}; EXPECT_EQ(is_adjacent, true) << "ad"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 2}); @@ -1887,7 +1887,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // ae std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 3}, xhigh); + container.reflectiveWarpAroundTesting({3, -1, 3}, xhigh); constexpr dvec3 expected_offset843 = {3, -3, 3}; EXPECT_EQ(is_adjacent, true) << "ae"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); @@ -1897,12 +1897,12 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // row 3 // ea std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, 3}, yhigh); EXPECT_EQ(is_adjacent, false) << "ea"; // eb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, 3}, yhigh); constexpr dvec3 expected_offset00011 = {0, 3, 3}; EXPECT_EQ(is_adjacent, true) << "eb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -1910,7 +1910,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // ec std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, 3}, yhigh); constexpr dvec3 expected_offset011 = {0, 3, 3}; EXPECT_EQ(is_adjacent, true) << "ec"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); @@ -1918,7 +1918,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // ed std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, 3}, yhigh); constexpr dvec3 expected_offset0011 = {0, 3, 3}; EXPECT_EQ(is_adjacent, true) << "ed"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); @@ -1926,19 +1926,19 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // ee std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 3}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, 3}, yhigh); EXPECT_EQ(is_adjacent, false) << "ee"; //----------------------------------------// // row2 // da std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, 2}, yhigh); EXPECT_EQ(is_adjacent, false) << "da"; // db std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, 2}, yhigh); constexpr dvec3 expected_offset911 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "db"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); @@ -1946,7 +1946,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // dc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, 2}, yhigh); constexpr dvec3 expected_offset912 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "dc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 2}); @@ -1954,7 +1954,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // dd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, 2}, yhigh); constexpr dvec3 expected_offset913 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "dd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 2}); @@ -1962,19 +1962,19 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // de std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 2}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, 2}, yhigh); EXPECT_EQ(is_adjacent, false) << "de"; //----------------------------------------// // row1 // ca std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, 1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ca"; // cb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, 1}, yhigh); constexpr dvec3 expected_offset921 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "cb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 1}); @@ -1982,7 +1982,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // cc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, 1}, yhigh); constexpr dvec3 expected_offset922 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "cc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 1}); @@ -1990,7 +1990,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // cd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, 1}, yhigh); constexpr dvec3 expected_offset923 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "cd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 1}); @@ -1998,19 +1998,19 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // ce std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 1}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, 1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ce"; //----------------------------------------// // row0 // ba std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, 0}, yhigh); EXPECT_EQ(is_adjacent, false) << "ba"; // bb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, 0}, yhigh); constexpr dvec3 expected_offset931 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "bb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -2018,7 +2018,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // bc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, 0}, yhigh); constexpr dvec3 expected_offset932 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "bc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); @@ -2026,7 +2026,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // bd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, 0}, yhigh); constexpr dvec3 expected_offset933 = {0, 3, 0}; EXPECT_EQ(is_adjacent, true) << "bd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); @@ -2034,19 +2034,19 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // be std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 0}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, 0}, yhigh); EXPECT_EQ(is_adjacent, false) << "be"; //----------------------------------------// // row-1 // aa std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({-1, 3, -1}, yhigh); EXPECT_EQ(is_adjacent, false) << "aa"; // ab std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({0, 3, -1}, yhigh); constexpr dvec3 expected_offset110000 = {0, 3, -3}; EXPECT_EQ(is_adjacent, true) << "ab"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 2}); @@ -2054,7 +2054,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // ac std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({1, 3, -1}, yhigh); constexpr dvec3 expected_offset11200 = {0, 3, -3}; EXPECT_EQ(is_adjacent, true) << "ac"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 2}); @@ -2062,7 +2062,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // ad std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({2, 3, -1}, yhigh); constexpr dvec3 expected_offset111000 = {0, 3, -3}; EXPECT_EQ(is_adjacent, true) << "ad"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 2}); @@ -2070,7 +2070,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // ae std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, -1}, yhigh); + container.reflectiveWarpAroundTesting({3, 3, -1}, yhigh); EXPECT_EQ(is_adjacent, false) << "ae"; // --------------------------------------------------------------------------- @@ -2078,39 +2078,39 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // row 3 // ea std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, 2, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ea"; // eb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 3, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, 3, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "eb"; // ec std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 3, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, 3, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ec"; // ed std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 3, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, 3, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ed"; // ee std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 3, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, 3, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ee"; //----------------------------------------// // row2 // da std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, 2, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "da"; // db std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, 2, 3}, zhigh); constexpr dvec3 expected_offset111 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "db"; EXPECT_IVEC3_EQ(new_coordinates, {0, 2, 0}); @@ -2118,7 +2118,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // dc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, 2, 3}, zhigh); constexpr dvec3 expected_offset112 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "dc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 2, 0}); @@ -2126,7 +2126,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // dd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, 2, 3}, zhigh); constexpr dvec3 expected_offset113 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "dd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 2, 0}); @@ -2134,19 +2134,19 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // de std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 2, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, 2, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "de"; //----------------------------------------// // row1 // ca std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, 1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ca"; // cb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, 1, 3}, zhigh); constexpr dvec3 expected_offset121 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "cb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 1, 0}); @@ -2154,7 +2154,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // cc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, 1, 3}, zhigh); constexpr dvec3 expected_offset122 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "cc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 1, 0}); @@ -2162,7 +2162,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // cd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, 1, 3}, zhigh); constexpr dvec3 expected_offset123 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "cd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 1, 0}); @@ -2170,19 +2170,19 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // ce std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 1, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, 1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ce"; //----------------------------------------// // row0 // ba std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, 0, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ba"; // bb std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, 0, 3}, zhigh); constexpr dvec3 expected_offset131 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "bb"; EXPECT_IVEC3_EQ(new_coordinates, {0, 0, 0}); @@ -2190,7 +2190,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // bc std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, 0, 3}, zhigh); constexpr dvec3 expected_offset132 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "bc"; EXPECT_IVEC3_EQ(new_coordinates, {1, 0, 0}); @@ -2198,7 +2198,7 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // bd std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, 0, 3}, zhigh); constexpr dvec3 expected_offset133 = {0, 0, 3}; EXPECT_EQ(is_adjacent, true) << "bd"; EXPECT_IVEC3_EQ(new_coordinates, {2, 0, 0}); @@ -2206,33 +2206,33 @@ TEST(PeriodicBoundary3D, warpingXYZ) { // be std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, 0, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "be"; //----------------------------------------// // row-1 // aa std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({-1, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({-1, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "aa"; // ab std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({0, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ab"; // ac std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({1, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({1, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ac"; // ad std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({2, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({2, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ad"; // ae std::tie(is_adjacent, new_coordinates, offset) = - container.reflective_warp_around_testing({3, -1, 3}, zhigh); + container.reflectiveWarpAroundTesting({3, -1, 3}, zhigh); EXPECT_EQ(is_adjacent, false) << "ae"; } \ No newline at end of file diff --git a/tests/PeriodicBoundaryTest.cpp b/tests/PeriodicBoundaryTest.cpp index a83aabbd..20f319c8 100644 --- a/tests/PeriodicBoundaryTest.cpp +++ b/tests/PeriodicBoundaryTest.cpp @@ -382,7 +382,7 @@ TEST(PeriodicBoundaryForce, offsetZ) { const auto test = new Particle({1, 1, -1}, {0, 0, 0}, 1, 5.0, 1); auto [is_adjacent, new_coordinates, particle_offset] = - container.reflective_warp_around_testing({0, 0, 3}, zhigh); + container.reflectiveWarpAroundTesting({0, 0, 3}, zhigh); constexpr dvec3 expected_offset = {0, 0, 9}; SpdWrapper::get()->info("{}, [{}, {}, {}], [{}, {}, {}]", is_adjacent, @@ -519,7 +519,7 @@ TEST(PeriodicBoundaryForce, offsetXYZ) { const auto test = new Particle({-1, -1, -1}, {0, 0, 0}, 1, 5.0, 1); auto [is_adjacent, new_coordinates, particle_offset] = - container.reflective_warp_around_testing( + container.reflectiveWarpAroundTesting( {3, 3, 3}, xhigh); // xhigh and not yhigh or zhigh because corners are invalid // for yhigh and zhigh @@ -1211,9 +1211,9 @@ TEST(PeriodicBoundaryMoving, moveZForward) { // test that particle is registered in its true cell const auto old_cell = - container.getCells()[container.cellCoordToIndex_testing({0, 0, 0})]; + container.getCells()[container.cellCoordToIndexTesting({0, 0, 0})]; const auto new_cell = - container.getCells()[container.cellCoordToIndex_testing({0, 0, 2})]; + container.getCells()[container.cellCoordToIndexTesting({0, 0, 2})]; EXPECT_EQ(old_cell.size(), 0); EXPECT_EQ(new_cell.size(), 1); @@ -1266,9 +1266,9 @@ TEST(PeriodicBoundaryMoving, moveZBackward) { // test that particle is registered in its true cell const auto old_cell = - container.getCells()[container.cellCoordToIndex_testing({0, 0, 2})]; + container.getCells()[container.cellCoordToIndexTesting({0, 0, 2})]; const auto new_cell = - container.getCells()[container.cellCoordToIndex_testing({0, 0, 0})]; + container.getCells()[container.cellCoordToIndexTesting({0, 0, 0})]; EXPECT_EQ(old_cell.size(), 0); EXPECT_EQ(new_cell.size(), 1); @@ -1321,9 +1321,9 @@ TEST(PeriodicBoundaryMoving, moveXYZDiagonal) { // test that particle is registered in its true cell const auto old_cell = - container.getCells()[container.cellCoordToIndex_testing({2, 2, 2})]; + container.getCells()[container.cellCoordToIndexTesting({2, 2, 2})]; const auto new_cell = - container.getCells()[container.cellCoordToIndex_testing({0, 0, 0})]; + container.getCells()[container.cellCoordToIndexTesting({0, 0, 0})]; EXPECT_EQ(old_cell.size(), 0); EXPECT_EQ(new_cell.size(), 1); From e2b3b4846aed31a6872b8367cd91e716432dca7d Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sun, 26 Jan 2025 16:20:59 +0100 Subject: [PATCH 058/136] finish docs --- README.md | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 4a0fb05c..34462d43 100644 --- a/README.md +++ b/README.md @@ -20,11 +20,16 @@ Final Assignment - manual build ```bash mkdir build + cmake -S . -B build - cd build - cmake .. - + make + ``` +- testing: use option -DBUILD_TESTS=ON + ```bash + cd build/tests + make + ctest ``` - - Build the project using the provided build script by using source, add `-t` to also build and run tests, add `-b` to enable the BENCHMARK cmake macro From 6b37316bf88cad4a2b7ac97794fb3d658ee2c77b Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sun, 26 Jan 2025 16:25:55 +0100 Subject: [PATCH 059/136] update to only use toplevel buildDir --- .github/workflows/cmake-build.yml | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/.github/workflows/cmake-build.yml b/.github/workflows/cmake-build.yml index 802a2446..f7dd7897 100644 --- a/.github/workflows/cmake-build.yml +++ b/.github/workflows/cmake-build.yml @@ -31,14 +31,14 @@ jobs: run: sudo apt install libxerces-c-dev - name: Setup buildDir - run: mkdir buildDir && cd buildDir && mkdir Release && cd Release + run: mkdir buildDir && cd buildDir - name: Configure CMake - run: cd buildDir/Release && cmake ../../CMakeLists.txt && cmake -DCMAKE_BUILD_TYPE=Release -DBUILD_TESTS=ON . + run: cd buildDir && cmake ../CMakeLists.txt && cmake -DCMAKE_BUILD_TYPE=Release -DBUILD_TESTS=ON . - name: Build - run: cd buildDir/Release && cmake --build . -- -"j$(nproc)" + run: cd buildDir && cmake --build . -- -"j$(nproc)" - name: Test - run: cd buildDir/Release/tests && ctest + run: cd buildDir/tests && ctest From 71cb7e3f5ff9776611087f10da875026e10c864f Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sun, 26 Jan 2025 16:30:26 +0100 Subject: [PATCH 060/136] update to reflect changes from main --- .github/workflows/cmake-build.yml | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/.github/workflows/cmake-build.yml b/.github/workflows/cmake-build.yml index 802a2446..10bc55f0 100644 --- a/.github/workflows/cmake-build.yml +++ b/.github/workflows/cmake-build.yml @@ -31,14 +31,13 @@ jobs: run: sudo apt install libxerces-c-dev - name: Setup buildDir - run: mkdir buildDir && cd buildDir && mkdir Release && cd Release + run: mkdir buildDir && cd buildDir - name: Configure CMake - run: cd buildDir/Release && cmake ../../CMakeLists.txt && cmake -DCMAKE_BUILD_TYPE=Release -DBUILD_TESTS=ON . + run: cd buildDir && cmake ../CMakeLists.txt && cmake -DCMAKE_BUILD_TYPE=Release -DBUILD_TESTS=ON . - name: Build - run: cd buildDir/Release && cmake --build . -- -"j$(nproc)" + run: cd buildDir && cmake --build . -- -"j$(nproc)" - name: Test - run: cd buildDir/Release/tests && ctest - + run: cd buildDir/tests && ctest From aab406959da3a8452061a79c8b484d4c05deb807 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sun, 26 Jan 2025 17:40:05 +0100 Subject: [PATCH 061/136] renamed to fit with clang format, prevent erros like in harmonic force (not even in here) --- src/MolSim.cpp | 52 +++-- src/calc/Integrator.h | 12 +- src/calc/VerletIntegrator.cpp | 10 +- src/defs/Particle.cpp | 73 +++--- src/defs/Particle.h | 56 ++--- src/defs/Simulation.h | 24 +- src/defs/Thermostat.cpp | 45 ++-- src/defs/Thermostat.h | 14 +- src/defs/containers/DirectSumContainer.cpp | 28 +-- src/defs/containers/DirectSumContainer.h | 4 +- src/defs/containers/LinkedCellsContainer.cpp | 222 +++++++++---------- src/defs/containers/LinkedCellsContainer.h | 40 ++-- src/forces/Gravity.h | 2 +- src/forces/LennardJones.cpp | 10 +- src/forces/SingularGravity.cpp | 4 +- src/forces/SingularGravity.h | 2 +- src/io/file/in/xml/XmlReader.cpp | 14 +- src/io/file/out/CSVWriter.h | 20 +- src/io/file/out/OutputHelper.h | 30 +-- src/io/file/out/VTKWriter.cpp | 16 +- src/io/file/out/VTKWriter.h | 4 +- src/io/file/out/XmlWriter.cpp | 6 +- src/utils/MaxwellBoltzmannDistribution.h | 12 +- src/utils/SpdWrapper.cpp | 41 ++-- src/utils/SpdWrapper.h | 2 +- src/utils/Statistics.h | 58 ++--- tests/DirectSumContainerTest.cpp | 2 +- tests/StatisticsTest.cpp | 22 +- tests/ThermostatTest.cpp | 6 +- tests/XmlReaderTest.cpp | 2 +- 30 files changed, 428 insertions(+), 405 deletions(-) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 173566f7..989d7286 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -2,6 +2,7 @@ #include #include "calc/VerletIntegrator.h" +#include "debug/debug_print.h" #include "defs/Thermostat.h" #include "defs/containers/DirectSumContainer.h" #include "defs/containers/LinkedCellsContainer.h" @@ -14,23 +15,19 @@ #include "io/file/out/VTKWriter.h" #include "io/file/out/XmlWriter.h" #include "spdlog/stopwatch.h" -#include "utils/ArrayUtils.h" #include "utils/SpdWrapper.h" #include "utils/Statistics.h" int main(const int argc, char* argv[]) { -#ifndef BENCHMARK - SpdWrapper::get()->info("Application started"); -#endif Arguments arguments = { .t_end = 5, .delta_t = 0.0002, .force_type = Arguments::LennardJones, .thermostat_config = { - .T_init = 0.5, - .T_target = 0.5, - .deltaT = 0.5, + .t_init = 0.5, + .t_target = 0.5, + .delta_t = 0.5, .n_thermostat = 1000, .use_relative = false, }, @@ -70,6 +67,7 @@ int main(const int argc, char* argv[]) { if (std::holds_alternative(arguments.container_data)) { auto& linked_cells_data = std::get(arguments.container_data); + // TODO what is this is it necessary? // linked_cells_data.particle_count = particles.size(); // linked_cells_data.special_particle_count = // std::count_if(particles.begin(), particles.end(), @@ -85,8 +83,14 @@ int main(const int argc, char* argv[]) { SpdWrapper::get()->error("Unrecognized container type"); throw std::runtime_error("Unrecognized container type"); } - SpdWrapper::get()->info("{} particles", particles.size()); + INFO_FMT("Simulation is using {} particles", particles.size()); + + // assign all forces from the configs + std::vector> interactive_forces; + std::vector> singular_forces; + + // Assign interactive forces for (auto& config : arguments.interactive_force_types) { if (std::holds_alternative(config)) { interactive_forces.push_back(std::make_unique()); @@ -97,12 +101,12 @@ int main(const int argc, char* argv[]) { } } - std::vector> singular_forces; + // Assign singular forces + for (auto config : arguments.singular_force_types) { if (std::holds_alternative(config)) { const auto& [g] = std::get(config); - singular_forces.push_back( - std::move(std::make_unique(g))); + singular_forces.push_back(std::make_unique(g)); } else { SpdWrapper::get()->error("Unrecognized singular force"); } @@ -112,12 +116,13 @@ int main(const int argc, char* argv[]) { arguments.delta_t); outputWriter::VTKWriter writer; std::unique_ptr thermostat; - const std::string outputDirectory = - createOutputDirectory("./output/", argc, argv); if (arguments.use_thermostat) { thermostat = std::make_unique(arguments.thermostat_config); } + const std::string output_directory = + createOutputDirectory("./output/", argc, argv); + double current_time = 0; int iteration = 0; auto number_of_particles = particles.size(); @@ -128,13 +133,15 @@ int main(const int argc, char* argv[]) { int writes = 0; int percentage = 0; double next_output_time = 0; - spdlog::stopwatch stopwatch; + spdlog::stopwatch stopwatch; // TODO whats up with this? auto time_of_last_mups = start_time; Statistics statistics( arguments.statistics_config.x_bins, arguments.statistics_config.y_bins, *container, - outputDirectory + "/" + arguments.statistics_config.density_output_location, - outputDirectory + "/" + arguments.statistics_config.velocity_output_location); + output_directory + "/" + + arguments.statistics_config.density_output_location, + output_directory + "/" + + arguments.statistics_config.velocity_output_location); #endif @@ -142,14 +149,13 @@ int main(const int argc, char* argv[]) { verlet_integrator.step(*container); if (arguments.use_thermostat) { if (iteration % thermostat->n_thermostat == 0 && iteration > 0) { - //SpdWrapper::get()->info("Applying thermostat in iteration [{}] / time [{:.4}/{}]", iteration, current_time, arguments.t_end); thermostat->setTemperature(*container); } } #ifdef BENCHMARK // these are the first 1000 iterations for the contest if (iteration == 1000) { - const auto first_1k = std::chrono::high_resolution_clock::now(); - const std::chrono::duration elapsed = first_1k - start_time; + const auto first_1_k = std::chrono::high_resolution_clock::now(); + const std::chrono::duration elapsed = first_1_k - start_time; std::cout << "First 1k iterations took: " << elapsed.count() << " seconds" << std::endl; const auto mups = static_cast(number_of_particles) * 1000 * @@ -160,10 +166,9 @@ int main(const int argc, char* argv[]) { #endif particle_updates += container->getParticleCount(); - #ifndef BENCHMARK if (current_time >= next_output_time) { - plotParticles(outputDirectory, iteration, writer, *container); + plotParticles(output_directory, iteration, writer, *container); writes++; next_output_time = writes * step_size; // check if next percentage complete @@ -188,8 +193,9 @@ int main(const int argc, char* argv[]) { std::chrono::duration_cast( current_time_hrc - time_of_last_mups) .count(); - double mmups = particle_updates * - (1.0 / static_cast(microseconds)); + // TODO can we solve narrowing conversion? i dont think so + double mmups = + particle_updates * (1.0 / static_cast(microseconds)); time_of_last_mups = current_time_hrc; particle_updates = 0; diff --git a/src/calc/Integrator.h b/src/calc/Integrator.h index 4aa8929f..37d4029a 100644 --- a/src/calc/Integrator.h +++ b/src/calc/Integrator.h @@ -11,9 +11,9 @@ */ class Integrator { protected: - std::vector> interactive_forces; - std::vector> singular_forces; - double delta_t; + std::vector> interactive_forces_; + std::vector> singular_forces_; + double delta_t_; public: /** @@ -27,9 +27,9 @@ class Integrator { Integrator(std::vector>& interactive_forces, std::vector>& singular_forces, const double delta_t) - : interactive_forces(std::move(interactive_forces)), - singular_forces(std::move(singular_forces)), - delta_t(delta_t){}; + : interactive_forces_(std::move(interactive_forces)), + singular_forces_(std::move(singular_forces)), + delta_t_(delta_t){}; /** * @brief Virtual destructor for all Integrator inheritors diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index 0034e088..6491dff0 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -8,8 +8,8 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { particle_container.singleIterator([this](Particle& p) { if (p.getType() < 0) return; // ignore position update for walls - const dvec3 new_x = p.getX() + delta_t * p.getV() + - (delta_t * delta_t / (2 * p.getM())) * (p.getF()); + const dvec3 new_x = p.getX() + delta_t_ * p.getV() + + (delta_t_ * delta_t_ / (2 * p.getM())) * (p.getF()); p.setX(new_x); }); @@ -19,7 +19,7 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { particle_container.singleIterator([this](Particle& p) { dvec3 f = {0, 0, 0}; - for (const auto& force : singular_forces) { + for (const auto& force : singular_forces_) { f = f + force->applyForce(p); } p.addF(f); @@ -27,7 +27,7 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { particle_container.pairIterator([this](Particle& p1, Particle& p2) { dvec3 f12 = {0.0, 0.0, 0.0}; - for (const auto& force : interactive_forces) { + for (const auto& force : interactive_forces_) { f12 = f12 + force->directionalForce(p1, p2); } p1.addF(f12); @@ -38,7 +38,7 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { if (p.getType() < 0) return; // ignore velocity update for walls, theoretically const dvec3 new_v = - p.getV() + (delta_t / (2 * p.getM()) * (p.getOldF() + p.getF())); + p.getV() + (delta_t_ / (2 * p.getM()) * (p.getOldF() + p.getF())); p.setV(new_v); }); } diff --git a/src/defs/Particle.cpp b/src/defs/Particle.cpp index 90ceeb68..3bfed6ee 100644 --- a/src/defs/Particle.cpp +++ b/src/defs/Particle.cpp @@ -11,37 +11,34 @@ #include "utils/ArrayUtils.h" #include "utils/SpdWrapper.h" -Particle::Particle(int type_arg) { - type = type_arg; - // DEBUG_PRINT("Particle generated!"); - f = {0., 0., 0.}; - old_f = {0., 0., 0.}; +Particle::Particle(const int type) { + type_ = type; + f_ = {0., 0., 0.}; + old_f_ = {0., 0., 0.}; } Particle::Particle(const Particle &other) { - x = other.x; - v = other.v; - f = other.f; - old_f = other.old_f; - m = other.m; - type = other.type; - epsilon = other.epsilon; - sigma = other.sigma; - // DEBUG_PRINT("Particle generated by copy!"); + x_ = other.x_; + v_ = other.v_; + f_ = other.f_; + old_f_ = other.old_f_; + m_ = other.m_; + type_ = other.type_; + epsilon_ = other.epsilon_; + sigma_ = other.sigma_; } Particle::Particle(const std::array &x_arg, const std::array &v_arg, const double m_arg, - const double _epsilon, const double _sigma, int _type) { - x = x_arg; - v = v_arg; - m = m_arg; - type = _type; - f = {0., 0., 0.}; - old_f = {0., 0., 0.}; - sigma = _sigma; - epsilon = _epsilon; - // DEBUG_PRINT("Particle generated!"); + const double epsilon, const double sigma, const int type) { + x_ = x_arg; + v_ = v_arg; + m_ = m_arg; + type_ = type; + f_ = {0., 0., 0.}; + old_f_ = {0., 0., 0.}; + sigma_ = sigma; + epsilon_ = epsilon; } Particle::Particle(const std::array &x_arg, @@ -50,32 +47,32 @@ Particle::Particle(const std::array &x_arg, const std::array &old_f_arg, const double m_arg, const int type_arg, const double epsilon_arg, const double sigma_arg) - : x(x_arg), - v(v_arg), - f(f_arg), - old_f(old_f_arg), - m(m_arg), - type(type_arg), - epsilon(epsilon_arg), - sigma(sigma_arg) {} + : x_(x_arg), + v_(v_arg), + f_(f_arg), + old_f_(old_f_arg), + m_(m_arg), + type_(type_arg), + epsilon_(epsilon_arg), + sigma_(sigma_arg) {} Particle::~Particle() { DEBUG_PRINT("Particle destructed!"); } void Particle::updateForceInTime() { - old_f = f; - f = {0., 0., 0.}; + old_f_ = f_; + f_ = {0., 0., 0.}; } std::string Particle::toString() const { std::stringstream stream; - stream << "Particle: X:" << x << " v: " << v << " f: " << f - << " old_f: " << old_f << " type: " << type; + stream << "Particle: X:" << x_ << " v: " << v_ << " f: " << f_ + << " old_f: " << old_f_ << " type: " << type_; return stream.str(); } bool Particle::operator==(const Particle &other) const { - return (x == other.x) and (v == other.v) and (f == other.f) and - (type == other.type) and (m == other.m) and (old_f == other.old_f); + return (x_ == other.x_) and (v_ == other.v_) and (f_ == other.f_) and + (type_ == other.type_) and (m_ == other.m_) and (old_f_ == other.old_f_); } std::ostream &operator<<(std::ostream &stream, const Particle &p) { diff --git a/src/defs/Particle.h b/src/defs/Particle.h index dc10a17b..2276d786 100644 --- a/src/defs/Particle.h +++ b/src/defs/Particle.h @@ -18,46 +18,46 @@ class Particle final { /** * Position of the particle */ - std::array x{}; + std::array x_{}; /** * Velocity of the particle */ - std::array v{}; + std::array v_{}; /** * Force effective on this particle */ - std::array f{}; + std::array f_{}; /** * Force which was effective on this particle */ - std::array old_f{}; + std::array old_f_{}; /** * Mass of this particle */ - double m{}; + double m_{}; /** * Type of the particle. Use it for whatever you want (e.g. to separate * molecules belonging to different bodies, matters, and so on) * negative types are immovable and are being ignored by some calculations */ - int type{}; + int type_{}; /** * depth of the potential well * used in the caluclation of lennard-jones force */ - double epsilon{}; + double epsilon_{}; /** * distance from the particle at which the potential is zero \n * used in the calculation of lennard-jones force */ - double sigma{}; + double sigma_{}; public: explicit Particle(int type = 0); @@ -68,7 +68,7 @@ class Particle final { // for visualization, we need always 3 coordinates // -> in case of 2d, we use only the first and the second const std::array &x_arg, const std::array &v_arg, - double m_arg, double _epsilon, double _sigma, int type = 0); + double m_arg, double epsilon, double sigma, int type = 0); explicit Particle(const std::array &x_arg, const std::array &v_arg, @@ -78,45 +78,45 @@ class Particle final { ~Particle(); - [[nodiscard]] const std::array &getX() const { return x; } + [[nodiscard]] const std::array &getX() const { return x_; } - [[nodiscard]] const std::array &getV() const { return v; } + [[nodiscard]] const std::array &getV() const { return v_; } - [[nodiscard]] const std::array &getF() const { return f; } + [[nodiscard]] const std::array &getF() const { return f_; } - [[nodiscard]] const std::array &getOldF() const { return old_f; } + [[nodiscard]] const std::array &getOldF() const { return old_f_; } - [[nodiscard]] double getM() const { return m; } + [[nodiscard]] double getM() const { return m_; } - [[nodiscard]] int getType() const { return type; } + [[nodiscard]] int getType() const { return type_; } - [[nodiscard]] double getEpsilon() const { return epsilon; } + [[nodiscard]] double getEpsilon() const { return epsilon_; } - [[nodiscard]] double getSigma() const { return sigma; } + [[nodiscard]] double getSigma() const { return sigma_; } - void setF(const std::array &F) { f = F; } + void setF(const std::array &f) { f_ = f; } - void setX(const std::array &X) { x = X; } + void setX(const std::array &x) { x_ = x; } - void setV(const std::array &V) { v = V; } + void setV(const std::array &v) { v_ = v; } - void setOldF(const dvec3 &oF) { old_f = oF; } + void setOldF(const dvec3 &old_f) { old_f_ = old_f; } - void setEpsilon(const double &new_epsilon) { epsilon = new_epsilon; } + void setEpsilon(const double &epsilon) { epsilon_ = epsilon; } - void setSigma(const double &new_sigma) { sigma = new_sigma; } + void setSigma(const double &sigma) { sigma_ = sigma; } void updateForceInTime(); - void subV(const dvec3 &V) { v = v - V; } + void subV(const dvec3 &v) { v_ = v_ - v; } - void addV(const dvec3 &V) { v = v + V; } + void addV(const dvec3 &v) { v_ = v_ + v; } - void mulV(const double &scalar) { v = scalar * v; } + void mulV(const double &scalar) { v_ = scalar * v_; } - void addF(const dvec3 &F) { f = f + F; } + void addF(const dvec3 &f) { f_ = f_ + f; } - void subF(const dvec3 &F) { f = f - F; } + void subF(const dvec3 &f) { f_ = f_ - f; } bool operator==(const Particle &other) const; diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index 8f4a9997..8426c812 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -37,23 +37,35 @@ struct LinkedCellsConfig { */ struct DirectSumConfig {}; +/** + * @brief holds the specification for the SingularGravity force + */ struct SingularGravityConfig { double g{}; }; +/** + * @brief holds the harmonic force parameters + */ struct HarmonicForceConfig {}; +/** + * @brief holds the LennardJones force parameters + */ struct LennardJonesConfig {}; +/** + * @brief holds the interactive gravity parameters + */ struct GravityConfig {}; /** * @brief holds instance data for Thermostat */ struct ThermostatConfig { - double T_init{}; - double T_target{}; - double deltaT{}; + double t_init{}; + double t_target{}; + double delta_t{}; int n_thermostat{}; bool use_relative{}; bool use_thermal_motion{}; @@ -127,9 +139,9 @@ inline void printConfiguration(const Arguments& args) { logger->info("delta_t: {}", args.delta_t); logger->info("Singular Forces:"); if (args.use_thermostat) { - logger->info("Thermostat: T_init {}", args.thermostat_config.T_init); - logger->info("--- T_target: {}", args.thermostat_config.T_target); - logger->info("--- deltaT: {}", args.thermostat_config.deltaT); + logger->info("Thermostat: T_init {}", args.thermostat_config.t_init); + logger->info("--- T_target: {}", args.thermostat_config.t_target); + logger->info("--- deltaT: {}", args.thermostat_config.delta_t); } if (std::holds_alternative(args.container_data)) { diff --git a/src/defs/Thermostat.cpp b/src/defs/Thermostat.cpp index 07f84572..5f2dd2ad 100644 --- a/src/defs/Thermostat.cpp +++ b/src/defs/Thermostat.cpp @@ -5,23 +5,25 @@ #include "Thermostat.h" #include "containers/ParticleContainer.h" -#include "utils/ArrayUtils.h" #include "debug/debug_print.h" +#include "utils/ArrayUtils.h" Thermostat::Thermostat(const ThermostatConfig &config) { - this->T_init = config.T_init; - this->T_target = config.T_target; - this->d_temp = config.deltaT; + this->t_init = config.t_init; + this->t_target = config.t_target; + this->delta_temp = config.delta_t; this->n_thermostat = config.n_thermostat; this->use_relative = config.use_relative; this->use_thermal_motion = config.use_thermal_motion; } double Thermostat::getTemperature(ParticleContainer &particle_container) { - constexpr double D = 2; // TODO: make global so its 3D - const auto E_kin = particle_container.getKineticEnergy(); - return (2 * E_kin) / - (D * static_cast(particle_container.getParticles().size())); + constexpr double dimension = 2; // TODO: make global so its 3D -> we did + // indeed not but should this Assignment + const auto e_kin = particle_container.getKineticEnergy(); + return (2 * e_kin) / + (dimension * + static_cast(particle_container.getParticles().size())); } dvec3 Thermostat::getGlobalVelocity(ParticleContainer &particle_container) { @@ -34,13 +36,13 @@ dvec3 Thermostat::getGlobalVelocity(ParticleContainer &particle_container) { } void Thermostat::applyBeta(ParticleContainer &particle_container, - const double beta) const { + const double beta) { particle_container.singleIterator([&beta](Particle &p) { p.mulV(beta); }); } void Thermostat::applyThermalBeta(ParticleContainer &particle_container, const double beta, - const dvec3 &avg_velocity) const { + const dvec3 &avg_velocity) { particle_container.singleIterator([&beta, avg_velocity](Particle &p) { p.setV(avg_velocity + beta * (p.getV() - avg_velocity)); }); @@ -63,16 +65,17 @@ dvec3 Thermostat::getAverageVelocity(ParticleContainer &particle_container) { double Thermostat::getThermalTemperature(ParticleContainer &particle_container, dvec3 avg_velocity) { - constexpr double D = 3; - double E_kin = 0.0; - particle_container.singleIterator([&E_kin, avg_velocity](const Particle &p) { + constexpr double dimension = 3; + double e_kin = 0.0; + particle_container.singleIterator([&e_kin, avg_velocity](const Particle &p) { if (p.getType() < 0) return; // exclude walls - E_kin += p.getM() * ArrayUtils::L2InnerProduct(p.getV() - avg_velocity); + e_kin += p.getM() * ArrayUtils::L2InnerProduct(p.getV() - avg_velocity); }); - return E_kin / (D * static_cast( - particle_container.getParticleCount() - - particle_container.getSpecialParticleCount())); + return e_kin / + (dimension * + static_cast(particle_container.getParticleCount() - + particle_container.getSpecialParticleCount())); } void Thermostat::setTemperature(ParticleContainer &particle_container) const { @@ -86,13 +89,13 @@ void Thermostat::setTemperature(ParticleContainer &particle_container) const { current_temp = getTemperature(particle_container); } DEBUG_PRINT_FMT("current temperature is {}", current_temp); - const double dT = T_target - current_temp; + const double d_t = t_target - current_temp; double adjustment = 0; - if (std::abs(dT) > d_temp) { - adjustment = (dT / std::abs(dT)) * d_temp; + if (std::abs(d_t) > delta_temp) { + adjustment = (d_t / std::abs(d_t)) * delta_temp; } else { - adjustment = dT; + adjustment = d_t; } DEBUG_PRINT_FMT("adjustment is {}", adjustment); const double new_temp = current_temp + adjustment; diff --git a/src/defs/Thermostat.h b/src/defs/Thermostat.h index 76173707..2e9bd18d 100644 --- a/src/defs/Thermostat.h +++ b/src/defs/Thermostat.h @@ -5,16 +5,18 @@ #ifndef THERMOSTAT_H #define THERMOSTAT_H #pragma once + #include "Simulation.h" #include "containers/ParticleContainer.h" + /** * adjusts the temperature of the system at a given periodic frequency */ class Thermostat { public: - double T_init{}; - double T_target{}; - double d_temp{}; + double t_init{}; + double t_target{}; + double delta_temp{}; int n_thermostat{}; bool use_relative{}; bool use_thermal_motion{}; @@ -47,7 +49,7 @@ class Thermostat { * @param particle_container container * @param beta the scaling coefficient sqrt(T_new / T_current) */ - void applyBeta(ParticleContainer& particle_container, double beta) const; + static void applyBeta(ParticleContainer& particle_container, double beta); /** * @brief scales the temperature relatively or absolutely using beta and @@ -56,8 +58,8 @@ class Thermostat { * @param beta the scaling coefficient sqrt(T_new / T_current) * @param avg_velocity average velocity */ - void applyThermalBeta(ParticleContainer& particle_container, double beta, - const dvec3& avg_velocity) const; + static void applyThermalBeta(ParticleContainer& particle_container, + double beta, const dvec3& avg_velocity); /** * @a wrapper to proved applyBeta with the necessary data diff --git a/src/defs/containers/DirectSumContainer.cpp b/src/defs/containers/DirectSumContainer.cpp index 3fdcfbc0..226bf19d 100644 --- a/src/defs/containers/DirectSumContainer.cpp +++ b/src/defs/containers/DirectSumContainer.cpp @@ -16,21 +16,21 @@ DirectSumContainer::DirectSumContainer() : ParticleContainer() { DEBUG_PRINT("DirectSumContainer::DirectSumContainer()"); - this->particles = {}; + this->particles_ = {}; } DirectSumContainer::DirectSumContainer(const std::vector& particles) : ParticleContainer() { DEBUG_PRINT("explicit DirectSumContainer::DirectSumContainer()"); for (const auto& particle : particles) { - this->particles.push_back(particle); + this->particles_.push_back(particle); } } // DirectSumContainer::~DirectSumContainer(); void DirectSumContainer::addParticle(const Particle& p) { - particles.push_back(p); + particles_.push_back(p); } void DirectSumContainer::addParticles(const std::vector& particles) { @@ -40,15 +40,15 @@ void DirectSumContainer::addParticles(const std::vector& particles) { } void DirectSumContainer::removeParticle(const Particle& p) { - particles.erase(std::remove_if(particles.begin(), particles.end(), + particles_.erase(std::remove_if(particles_.begin(), particles_.end(), [&p](const Particle& q) { return p == q; }), - particles.end()); + particles_.end()); } std::vector DirectSumContainer::getParticles() { std::vector refs; - refs.reserve(particles.size()); - for (auto& p : particles) { + refs.reserve(particles_.size()); + for (auto& p : particles_) { refs.push_back(&p); } @@ -57,20 +57,20 @@ std::vector DirectSumContainer::getParticles() { std::vector DirectSumContainer::getParticlesObjects() { std::vector refs; - refs.reserve(particles.size()); - for (auto& p : particles) { + refs.reserve(particles_.size()); + for (auto& p : particles_) { refs.push_back(p); } return refs; } [[nodiscard]] std::size_t DirectSumContainer::size() const { - return particles.size(); + return particles_.size(); } void DirectSumContainer::singleIterator( const std::function& f) { - for (auto& p : particles) { + for (auto& p : particles_) { f(p); } } @@ -78,9 +78,9 @@ void DirectSumContainer::singleIterator( void DirectSumContainer::pairIterator( const std::function& f) { // note that the upper tri-diag matrix is iterated over - for (size_t i = 0; i < particles.size(); ++i) { - for (size_t j = i + 1; j < particles.size(); ++j) { - f(particles[i], particles[j]); + for (size_t i = 0; i < particles_.size(); ++i) { + for (size_t j = i + 1; j < particles_.size(); ++j) { + f(particles_[i], particles_[j]); } } } diff --git a/src/defs/containers/DirectSumContainer.h b/src/defs/containers/DirectSumContainer.h index af9240a2..ab0a19c6 100644 --- a/src/defs/containers/DirectSumContainer.h +++ b/src/defs/containers/DirectSumContainer.h @@ -11,7 +11,7 @@ */ class DirectSumContainer final : public ParticleContainer { private: - std::vector particles; + std::vector particles_; public: /** @@ -89,7 +89,7 @@ class DirectSumContainer final : public ParticleContainer { double getKineticEnergy() override; - size_t getParticleCount() override { return particles.size(); } + size_t getParticleCount() override { return particles_.size(); } size_t getSpecialParticleCount() override { return 0; }; diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 79a8d627..555caa2e 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -19,31 +19,31 @@ const double LinkedCellsContainer::sigma_factor = std::pow(2.0, 1.0 / 6.0); LinkedCellsContainer::LinkedCellsContainer( const LinkedCellsConfig &linked_cells_config) { - domain = linked_cells_config.domain; - particle_count = 0; - special_particle_count = 0; + domain_ = linked_cells_config.domain; + particle_count_ = 0; + special_particle_count_ = 0; DEBUG_PRINT("LinkedCellsContainer instantiated"); - SpdWrapper::get()->info("domain size: ({}, {}, {})", domain[0], domain[1], - domain[2]); + SpdWrapper::get()->info("domain size: ({}, {}, {})", domain_[0], domain_[1], + domain_[2]); - cells = {}; - this->cutoff = linked_cells_config.cutoff_radius; + cells_ = {}; + this->cutoff_ = linked_cells_config.cutoff_radius; - cell_count = {std::max(static_cast(std::floor(domain[0] / cutoff)), 1), - std::max(static_cast(std::floor(domain[1] / cutoff)), 1), - std::max(static_cast(std::floor(domain[2] / cutoff)), 1)}; + cell_count_ = {std::max(static_cast(std::floor(domain_[0] / cutoff_)), 1), + std::max(static_cast(std::floor(domain_[1] / cutoff_)), 1), + std::max(static_cast(std::floor(domain_[2] / cutoff_)), 1)}; - cell_dim = {static_cast(domain[0]) / cell_count[0], - static_cast(domain[1]) / cell_count[1], - static_cast(domain[2]) / cell_count[2]}; + cell_dim_ = {static_cast(domain_[0]) / cell_count_[0], + static_cast(domain_[1]) / cell_count_[1], + static_cast(domain_[2]) / cell_count_[2]}; // safety check that minimum cell count is satisfied so the boundaries work as // expected: // could be ok, but then reflective calculation has to be disabled, since all // possible pairs are already iterated over for (std::size_t i = 0; i < 2; i++) { - if (cell_count[i] < 3) { + if (cell_count_[i] < 3) { SpdWrapper::get()->error( "Cell count is too small if reflective boundaries are used! If this " "is not a testing instance, please exit the simulation"); @@ -51,18 +51,18 @@ LinkedCellsContainer::LinkedCellsContainer( } // add 2 for halo - cell_count = {cell_count[0] + 2, cell_count[1] + 2, cell_count[2] + 2}; + cell_count_ = {cell_count_[0] + 2, cell_count_[1] + 2, cell_count_[2] + 2}; - cells.resize(cell_count[0] * cell_count[1] * cell_count[2]); + cells_.resize(cell_count_[0] * cell_count_[1] * cell_count_[2]); - this->boundary_config = linked_cells_config.boundary_config; + this->boundary_config_ = linked_cells_config.boundary_config; DEBUG_PRINT_FMT("Num Cells: {}", cells.size()); - halo_direction_cells = {}; - boundary_direction_cells = {}; + halo_direction_cells_ = {}; + boundary_direction_cells_ = {}; // precalculate special cells - for (std::size_t cell_index = 0; cell_index < cells.size(); ++cell_index) { + for (std::size_t cell_index = 0; cell_index < cells_.size(); ++cell_index) { auto halo_directions = specialCellDirection( cell_index, [this](const std::size_t index) { return isHalo(index); }, -1, 2); @@ -72,17 +72,17 @@ LinkedCellsContainer::LinkedCellsContainer( if (!halo_directions.empty()) { for (const unsigned long halo_direction : halo_directions) { - halo_direction_cells[halo_direction].push_back(cell_index); + halo_direction_cells_[halo_direction].push_back(cell_index); } } if (!boundary_directions.empty()) { for (const unsigned long boundary_direction : boundary_directions) { - boundary_direction_cells[boundary_direction].push_back(cell_index); + boundary_direction_cells_[boundary_direction].push_back(cell_index); } } } - this->boundaries = { + this->boundaries_ = { linked_cells_config.boundary_config.x_low, linked_cells_config.boundary_config.x_high, linked_cells_config.boundary_config.y_low, @@ -91,8 +91,8 @@ LinkedCellsContainer::LinkedCellsContainer( linked_cells_config.boundary_config.z_high, }; SpdWrapper::get()->info("cell dim: {}, {}, {}; cell count: {}, {}, {}", - cell_dim[0], cell_dim[1], cell_dim[2], cell_count[0], - cell_count[1], cell_count[2]); + cell_dim_[0], cell_dim_[1], cell_dim_[2], cell_count_[0], + cell_count_[1], cell_count_[2]); } void LinkedCellsContainer::addParticle(const Particle &p) { @@ -101,12 +101,12 @@ void LinkedCellsContainer::addParticle(const Particle &p) { SpdWrapper::get()->error("Tried to add particle out of bounds"); exit(1); } - cells[index].emplace_back(p); + cells_[index].emplace_back(p); - this->particle_count++; + this->particle_count_++; if (p.getType() < 0) { - this->special_particle_count++; + this->special_particle_count_++; } DEBUG_PRINT_FMT("Added particle with coords ({}, {}, {}) into cell index: {}", @@ -122,15 +122,15 @@ void LinkedCellsContainer::addParticles( void LinkedCellsContainer::removeParticle(const Particle &p) { const std::size_t index = dvec3ToCellIndex(p.getX()); - std::vector &particles = cells[index]; + std::vector &particles = cells_[index]; particles.erase(std::remove_if(particles.begin(), particles.end(), [&p](const Particle &q) { return p == q; }), particles.end()); - this->particle_count--; + this->particle_count_--; if (p.getType() < 0) { - this->special_particle_count--; + this->special_particle_count_--; } DEBUG_PRINT_FMT( @@ -153,7 +153,7 @@ std::vector LinkedCellsContainer::getParticlesObjects() { [[nodiscard]] std::size_t LinkedCellsContainer::size() const { std::size_t count = 0; - for (auto &c : cells) { + for (auto &c : cells_) { count += c.size(); } return count; @@ -161,16 +161,16 @@ std::vector LinkedCellsContainer::getParticlesObjects() { void LinkedCellsContainer::imposeInvariant() { // register in corresponding cell - for (std::size_t index = 0; index < cells.size(); index++) { - for (auto it = cells[index].begin(); it < cells[index].end();) { + for (std::size_t index = 0; index < cells_.size(); index++) { + for (auto it = cells_[index].begin(); it < cells_[index].end();) { const std::size_t should_be_index = dvec3ToCellIndex(it->getX()); if (should_be_index == index) { ++it; continue; } - cells[should_be_index].push_back(*it); - it = cells[index].erase(it); + cells_[should_be_index].push_back(*it); + it = cells_[index].erase(it); } } @@ -179,15 +179,15 @@ void LinkedCellsContainer::imposeInvariant() { // to iterate over the halo cells of Reflective Boundaries for (size_t dimension = 0; dimension < 6; ++dimension) { - switch (boundaries[dimension]) { + switch (boundaries_[dimension]) { case LinkedCellsConfig::BoundaryType::Outflow: { // clear halo - for (const size_t cell_index : halo_direction_cells[dimension]) { - particle_count -= - cells[cell_index].size(); // update particle count, only place + for (const size_t cell_index : halo_direction_cells_[dimension]) { + particle_count_ -= + cells_[cell_index].size(); // update particle count, only place // where particles are deleted - cells[cell_index].clear(); - cells[cell_index].shrink_to_fit(); + cells_[cell_index].clear(); + cells_[cell_index].shrink_to_fit(); } break; } @@ -210,7 +210,7 @@ void LinkedCellsContainer::imposeInvariant() { void LinkedCellsContainer::singleIterator( const std::function &f) { - for (auto &c : cells) { + for (auto &c : cells_) { for (auto &p : c) { f(p); } @@ -244,8 +244,8 @@ void LinkedCellsContainer::pairIterator( }}; // go over all cell indices - for (std::size_t cell_index = 0; cell_index < cells.size(); cell_index++) { - std::vector &cell_particles = cells[cell_index]; + for (std::size_t cell_index = 0; cell_index < cells_.size(); cell_index++) { + std::vector &cell_particles = cells_[cell_index]; if (cell_particles.empty()) continue; @@ -260,7 +260,7 @@ void LinkedCellsContainer::pairIterator( const dvec3 p = cell_particles[i].getX(); const dvec3 q = cell_particles[j].getX(); if (dvec3 d = {p[0] - q[0], p[1] - q[1], p[2] - q[2]}; - d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff * cutoff) + d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff_ * cutoff_) continue; f(cell_particles[i], cell_particles[j]); DEBUG_PRINT_FMT("Intra cell pair: ({}, {})", cellParticles[i].getType(), @@ -289,7 +289,7 @@ void LinkedCellsContainer::pairIterator( neighbourCoord[2], offset[0], offset[1], offset[2]); // go over all pairs with neighbour particles - std::vector &neighbour_particles = cells[neighbour_index]; + std::vector &neighbour_particles = cells_[neighbour_index]; if (neighbour_particles.empty()) continue; for (auto &cell_particle : cell_particles) { @@ -298,7 +298,7 @@ void LinkedCellsContainer::pairIterator( auto q = neighbour_particle.getX(); if (dvec3 d = {p[0] - q[0], p[1] - q[1], p[2] - q[2]}; - d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff * cutoff) + d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff_ * cutoff_) continue; f(cell_particle, neighbour_particle); @@ -312,10 +312,10 @@ void LinkedCellsContainer::pairIterator( void LinkedCellsContainer::boundaryIterator( const std::function &f) { - for (std::size_t index = 0; index < cells.size(); index++) { + for (std::size_t index = 0; index < cells_.size(); index++) { if (!isBoundary(index)) continue; - for (auto &p : cells[index]) { + for (auto &p : cells_[index]) { f(p); } } @@ -323,10 +323,10 @@ void LinkedCellsContainer::boundaryIterator( void LinkedCellsContainer::haloIterator( const std::function &f) { - for (std::size_t index = 0; index < cells.size(); index++) { + for (std::size_t index = 0; index < cells_.size(); index++) { if (!isHalo(index)) continue; - for (auto &p : cells[index]) { + for (auto &p : cells_[index]) { f(p); } } @@ -335,42 +335,42 @@ void LinkedCellsContainer::haloIterator( inline std::size_t LinkedCellsContainer::dvec3ToCellIndex( const dvec3 &position) const { const std::array cell_coords = { - static_cast(std::floor(position[0] / cell_dim[0])), - static_cast(std::floor(position[1] / cell_dim[1])), - static_cast(std::floor(position[2] / cell_dim[2]))}; + static_cast(std::floor(position[0] / cell_dim_[0])), + static_cast(std::floor(position[1] / cell_dim_[1])), + static_cast(std::floor(position[2] / cell_dim_[2]))}; return cellCoordToIndex(cell_coords); } inline std::size_t LinkedCellsContainer::cellCoordToIndex( const ivec3 position) const { - return (position[0] + 1) * (cell_count[1] * cell_count[2]) + - (position[1] + 1) * (cell_count[2]) + (position[2] + 1); + return (position[0] + 1) * (cell_count_[1] * cell_count_[2]) + + (position[1] + 1) * (cell_count_[2]) + (position[2] + 1); } inline ivec3 LinkedCellsContainer::cellIndexToCoord( std::size_t cell_index) const { - const int x = static_cast(cell_index / (cell_count[1] * cell_count[2])); - cell_index = cell_index - (x * cell_count[1] * cell_count[2]); + const int x = static_cast(cell_index / (cell_count_[1] * cell_count_[2])); + cell_index = cell_index - (x * cell_count_[1] * cell_count_[2]); - const int y = static_cast(cell_index / cell_count[2]); - const int z = static_cast(cell_index - (y * cell_count[2])); + const int y = static_cast(cell_index / cell_count_[2]); + const int z = static_cast(cell_index - (y * cell_count_[2])); return {x - 1, y - 1, z - 1}; } inline bool LinkedCellsContainer::isValidCellCoordinate( const ivec3 coordinate) const { - return (-1 <= coordinate[0] && coordinate[0] <= (cell_count[0] - 2)) && - (-1 <= coordinate[1] && coordinate[1] <= (cell_count[1] - 2)) && - (-1 <= coordinate[2] && coordinate[2] <= (cell_count[2] - 2)); + return (-1 <= coordinate[0] && coordinate[0] <= (cell_count_[0] - 2)) && + (-1 <= coordinate[1] && coordinate[1] <= (cell_count_[1] - 2)) && + (-1 <= coordinate[2] && coordinate[2] <= (cell_count_[2] - 2)); } inline bool LinkedCellsContainer::isHalo(const ivec3 cell_coord) const { return cell_coord[0] == -1 || cell_coord[1] == -1 || cell_coord[2] == -1 || - cell_coord[0] == (cell_count[0] - 2) || - cell_coord[1] == (cell_count[1] - 2) || - cell_coord[2] == (cell_count[2] - 2); + cell_coord[0] == (cell_count_[0] - 2) || + cell_coord[1] == (cell_count_[1] - 2) || + cell_coord[2] == (cell_count_[2] - 2); } inline bool LinkedCellsContainer::isHalo(const std::size_t cell_index) const { @@ -380,9 +380,9 @@ inline bool LinkedCellsContainer::isHalo(const std::size_t cell_index) const { inline bool LinkedCellsContainer::isBoundary(const ivec3 cell_coord) const { return (cell_coord[0] == 0 || cell_coord[1] == 0 || cell_coord[2] == 0 || - cell_coord[0] == (cell_count[0] - 3) || - cell_coord[1] == (cell_count[1] - 3) || - cell_coord[2] == (cell_count[2] - 3)) && + cell_coord[0] == (cell_count_[0] - 3) || + cell_coord[1] == (cell_count_[1] - 3) || + cell_coord[2] == (cell_count_[2] - 3)) && !isHalo(cell_coord); } @@ -403,19 +403,19 @@ std::vector LinkedCellsContainer::specialCellDirection( if (cell_coord[0] == lower_magic_number) { directions.push_back(xlow); // west } - if (cell_coord[0] == (cell_count[0] - upper_magic_number)) { + if (cell_coord[0] == (cell_count_[0] - upper_magic_number)) { directions.push_back(xhigh); // east } if (cell_coord[1] == lower_magic_number) { directions.push_back(ylow); // down } - if (cell_coord[1] == (cell_count[1] - upper_magic_number)) { + if (cell_coord[1] == (cell_count_[1] - upper_magic_number)) { directions.push_back(yhigh); // up } if (cell_coord[2] == lower_magic_number) { directions.push_back(zlow); // south } - if (cell_coord[2] == (cell_count[2] - upper_magic_number)) { + if (cell_coord[2] == (cell_count_[2] - upper_magic_number)) { directions.push_back(zhigh); // north } @@ -442,11 +442,11 @@ void LinkedCellsContainer::applyReflectiveBoundary(const size_t dimension) { // ensure that GhostParticle only interacts with specific particle // assumed: epsilon and sigma are the same as of the problematic // Particle, the cutoff is larger than half of sigma_factor * sigma - for (const std::size_t cell_index : boundary_direction_cells[dimension]) { - for (Particle &p : cells[cell_index]) { + for (const std::size_t cell_index : boundary_direction_cells_[dimension]) { + for (Particle &p : cells_[cell_index]) { // check if it is too close double pos = p.getX()[problematic_dimension]; - const double boundary_position = domain[problematic_dimension]; + const double boundary_position = domain_[problematic_dimension]; const double double_dist_to_boundary = 2 * std::min(pos, boundary_position - pos); // if both of them are so small that @@ -483,23 +483,23 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { const std::size_t problematic_dimension = dimension / 2; const std::size_t problematic_dimension_direction = dimension % 2; - for (const std::size_t cell_index : halo_direction_cells[dimension]) { + for (const std::size_t cell_index : halo_direction_cells_[dimension]) { int counter = 0; - for (auto it = cells[cell_index].begin(); it < cells[cell_index].end(); + for (auto it = cells_[cell_index].begin(); it < cells_[cell_index].end(); ++it) { counter++; dvec3 new_pos = it->getX(); new_pos[problematic_dimension] += - domain[problematic_dimension] * + domain_[problematic_dimension] * (problematic_dimension_direction % 2 == 0 ? 1 : -1); const std::size_t shouldBeIndex = dvec3ToCellIndex(new_pos); it->setX(new_pos); - cells[shouldBeIndex].push_back(*it); + cells_[shouldBeIndex].push_back(*it); } - cells[cell_index].clear(); - cells[cell_index].shrink_to_fit(); + cells_[cell_index].clear(); + cells_[cell_index].shrink_to_fit(); } // skip force calculation for lower side of the axis @@ -508,12 +508,12 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { } // iterate over all 9 / 3 cells on the other end - for (const std::size_t cell_index : boundary_direction_cells[dimension]) { + for (const std::size_t cell_index : boundary_direction_cells_[dimension]) { ivec3 cell_coordinates = cellIndexToCoord(cell_index); // change 3 to 9 for 3D for (std::size_t i = 0; i < 9; ++i) { - ivec3 offset = index_offsets[problematic_dimension][i]; + ivec3 offset = index_offsets_[problematic_dimension][i]; const ivec3 cell_to_check = cell_coordinates + offset; bool is_adjacent_cell; ivec3 adjacent_cell_coordinates; @@ -536,14 +536,14 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { // iterate over all pairs and calculate force - for (Particle &p : cells[cell_index]) { - for (Particle &q : cells[adjacent_cell_index]) { + for (Particle &p : cells_[cell_index]) { + for (Particle &q : cells_[adjacent_cell_index]) { // distance check const dvec3 accounted_particle_distance = q.getX() - p.getX() + particle_distance_offset; if (ArrayUtils::L2InnerProduct(accounted_particle_distance) >= - cutoff * cutoff) { + cutoff_ * cutoff_) { continue; } @@ -584,12 +584,12 @@ std::tuple LinkedCellsContainer::reflectiveWarpAround( for (std::size_t dimension = 0; dimension < 3; dimension++) { if (cell_coordinate[dimension] == -1) { // low wrap around to high cell - new_cell_coordinate[dimension] = cell_count[dimension] - 3; // top cell - offset[dimension] = -domain[dimension]; - } else if (cell_coordinate[dimension] == cell_count[dimension] - 2) { + new_cell_coordinate[dimension] = cell_count_[dimension] - 3; // top cell + offset[dimension] = -domain_[dimension]; + } else if (cell_coordinate[dimension] == cell_count_[dimension] - 2) { // high warp around to low cell new_cell_coordinate[dimension] = 0; // bottom cell - offset[dimension] = domain[dimension]; + offset[dimension] = domain_[dimension]; } else { // no warp around, nothing can go wrong continue; @@ -597,7 +597,7 @@ std::tuple LinkedCellsContainer::reflectiveWarpAround( // if it is wrapped around but dimension is not periodic, this cell is not // adjacent - if (boundaries[2 * dimension] != LinkedCellsConfig::Periodic) { + if (boundaries_[2 * dimension] != LinkedCellsConfig::Periodic) { return std::make_tuple(false, cell_coordinate, offset); } } @@ -639,7 +639,7 @@ bool LinkedCellsContainer::isDoubleCorner( int edge_of_x_dimensions_counter = 0; for (std::size_t dimension = 0; dimension < 3; dimension++) { if (cell_coordinate[dimension] == -1 || - cell_coordinate[dimension] == cell_count[dimension] - 2) { + cell_coordinate[dimension] == cell_count_[dimension] - 2) { edge_of_x_dimensions_counter++; } } @@ -655,54 +655,54 @@ bool LinkedCellsContainer::isDoubleCorner( // TODO: make beautiful // lookup table via some if statements // ugly, but best I could think of - if (boundaries[xlow] == LinkedCellsConfig::Periodic && - boundaries[ylow] == LinkedCellsConfig::Periodic && - boundaries[zlow] != LinkedCellsConfig::Periodic) { + if (boundaries_[xlow] == LinkedCellsConfig::Periodic && + boundaries_[ylow] == LinkedCellsConfig::Periodic && + boundaries_[zlow] != LinkedCellsConfig::Periodic) { // 110 // SpdWrapper::get()->info("isDoubleCorner - xlow ylow !zlow"); if (raw_dimension == yhigh && - (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count[0] - 2)) { + (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count_[0] - 2)) { return true; } return false; } - if (boundaries[xlow] == LinkedCellsConfig::Periodic && - boundaries[ylow] != LinkedCellsConfig::Periodic && - boundaries[zlow] == LinkedCellsConfig::Periodic) { + if (boundaries_[xlow] == LinkedCellsConfig::Periodic && + boundaries_[ylow] != LinkedCellsConfig::Periodic && + boundaries_[zlow] == LinkedCellsConfig::Periodic) { // 101 // SpdWrapper::get()->info("isDoubleCorner - xlow !ylow zlow"); if (raw_dimension == zhigh && - (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count[0] - 2)) { + (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count_[0] - 2)) { return true; } return false; } - if (boundaries[xlow] != LinkedCellsConfig::Periodic && - boundaries[ylow] == LinkedCellsConfig::Periodic && - boundaries[zlow] == LinkedCellsConfig::Periodic) { + if (boundaries_[xlow] != LinkedCellsConfig::Periodic && + boundaries_[ylow] == LinkedCellsConfig::Periodic && + boundaries_[zlow] == LinkedCellsConfig::Periodic) { // 011 // SpdWrapper::get()->info("isDoubleCorner - !xlow ylow zlow"); if (raw_dimension == zhigh && - (cell_coordinate[1] == -1 || cell_coordinate[1] == cell_count[1] - 2)) { + (cell_coordinate[1] == -1 || cell_coordinate[1] == cell_count_[1] - 2)) { return true; } return false; } - if (boundaries[xlow] == LinkedCellsConfig::Periodic && - boundaries[ylow] == LinkedCellsConfig::Periodic && - boundaries[zlow] == LinkedCellsConfig::Periodic) { + if (boundaries_[xlow] == LinkedCellsConfig::Periodic && + boundaries_[ylow] == LinkedCellsConfig::Periodic && + boundaries_[zlow] == LinkedCellsConfig::Periodic) { // 111 // SpdWrapper::get()->info("isDoubleCorner - xlow ylow zlow"); if (raw_dimension == yhigh && - (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count[0] - 2)) { + (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count_[0] - 2)) { return true; } if (raw_dimension == zhigh && - (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count[0] - 2)) { + (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count_[0] - 2)) { return true; } if (raw_dimension == zhigh && - (cell_coordinate[1] == -1 || cell_coordinate[1] == cell_count[1] - 2)) { + (cell_coordinate[1] == -1 || cell_coordinate[1] == cell_count_[1] - 2)) { return true; } return false; diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index 7d6e43e4..f9ca51fb 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -21,67 +21,67 @@ class LinkedCellsContainer final : public ParticleContainer { * * position = x * (cellsY * cellsZ) + y * (cellsZ) + z */ - std::vector> cells; + std::vector> cells_; /** * @brief current number of particles */ - size_t particle_count{}; + size_t particle_count_{}; /** * @brief number of particles, that are immovable */ - size_t special_particle_count{}; + size_t special_particle_count_{}; /** * @brief * stores the indexes of all halo_cells for faster iteration in the * corresponding direction vector */ - std::array, 6> halo_direction_cells; + std::array, 6> halo_direction_cells_; /** * @brief * stores the indexes of all halo_cells for faster iteration in the * corresponding direction vector */ - std::array, 6> boundary_direction_cells; + std::array, 6> boundary_direction_cells_; /** * @brief * a more processing friendly storage of LinkedCellsConfig::BoundaryConfig */ - std::array boundaries{}; + std::array boundaries_{}; /** * @brief * number of cells per direction for domain + 2 halo cells */ - ivec3 cell_count{}; + ivec3 cell_count_{}; /** * @brief * cell dimensions */ - dvec3 cell_dim{}; + dvec3 cell_dim_{}; /** * @brief * cutoff radius */ - double cutoff{}; + double cutoff_{}; /** * @brief * the domain of the container */ - ivec3 domain{}; + ivec3 domain_{}; /** * @brief * the boundary config of each direction of the simulation */ - LinkedCellsConfig::BoundaryConfig boundary_config{}; + LinkedCellsConfig::BoundaryConfig boundary_config_{}; /** * @brief apply reflective boundary condition to a dimension @@ -94,7 +94,7 @@ class LinkedCellsContainer final : public ParticleContainer { *2D simulations * */ - std::array, 3> index_offsets = {{ + std::array, 3> index_offsets_ = {{ // x {{{1, 1, 0}, {1, 0, 0}, @@ -183,14 +183,14 @@ class LinkedCellsContainer final : public ParticleContainer { * @brief the exact number of current particles, updated accordingly * @return the current count of particles left in the simulation */ - [[nodiscard]] size_t getParticleCount() const { return particle_count; } + [[nodiscard]] size_t getParticleCount() const { return particle_count_; } /** * @brief the exact number of current special particles, updated accordingly * @return the current count of special particles left in the simulation */ [[nodiscard]] size_t getSpecialParticleCount() const { - return special_particle_count; + return special_particle_count_; } /** @@ -252,13 +252,13 @@ class LinkedCellsContainer final : public ParticleContainer { * @brief Get the amount of cells in each dimension * @return ivec3 of cells in each dimension */ - [[nodiscard]] std::array getCellCount() const { return cell_count; } + [[nodiscard]] std::array getCellCount() const { return cell_count_; } /** * @brief Get the dimensions of a all cells in the container * @return dvec3 of the dimensions of all cells */ - [[nodiscard]] dvec3 getCellDim() const { return cell_dim; } + [[nodiscard]] dvec3 getCellDim() const { return cell_dim_; } /** * @brief Gets the cell index of a position @@ -377,7 +377,7 @@ class LinkedCellsContainer final : public ParticleContainer { * @brief Debug method to get direct access to the cells vector * @return Reference to the cell vector */ - std::vector>& getCells() { return cells; } + std::vector>& getCells() { return cells_; } /** * @brief warp negative cell index to maximum cell coordinate to enable @@ -410,21 +410,21 @@ class LinkedCellsContainer final : public ParticleContainer { * @brief returns particle count of the container * @return particle count */ - std::size_t getParticleCount() override { return particle_count; } + std::size_t getParticleCount() override { return particle_count_; } /** * @brief returns the count of immovable particles * @return count of immovable particles */ std::size_t getSpecialParticleCount() override { - return special_particle_count; + return special_particle_count_; } /** * @brief returns the domain of the container * @return the domain of the container */ - ivec3 getDomain() override { return domain; } + ivec3 getDomain() override { return domain_; } /** * @brief if true, this corner should not be evaluated because it was already diff --git a/src/forces/Gravity.h b/src/forces/Gravity.h index 4b06fcd6..692583e2 100644 --- a/src/forces/Gravity.h +++ b/src/forces/Gravity.h @@ -2,9 +2,9 @@ // Created by jkr on 10/18/24. // #pragma once + #include "InteractiveForce.h" #include "defs/Particle.h" -#include "utils/ArrayUtils.h" /** * @brief Gravitational force F_{1,2} diff --git a/src/forces/LennardJones.cpp b/src/forces/LennardJones.cpp index 6d47c250..32edf257 100644 --- a/src/forces/LennardJones.cpp +++ b/src/forces/LennardJones.cpp @@ -8,13 +8,13 @@ dvec3 LennardJones::directionalForce(Particle& p1, Particle& p2) const { const dvec3 r = p2.getX() - p1.getX(); - const double rsquared = r[0] * r[0] + r[1] * r[1] + r[2] * r[2]; - const double sigmasquareddivrsquared = - std::pow(p1.getSigma() + p2.getSigma(), 2) / (4 * rsquared); + const double r_squared = r[0] * r[0] + r[1] * r[1] + r[2] * r[2]; + const double sigma_squared_div_r_squared = + std::pow(p1.getSigma() + p2.getSigma(), 2) / (4 * r_squared); const double epsilon = std::sqrt(p1.getEpsilon() * p2.getEpsilon()); - const double sr3 = std::pow(sigmasquareddivrsquared, 3); + const double sr3 = std::pow(sigma_squared_div_r_squared, 3); const double sr6 = 2 * std::pow(sr3, 2); - const double force_magnitude = 24 * epsilon * (sr3 - sr6) / rsquared; + const double force_magnitude = 24 * epsilon * (sr3 - sr6) / r_squared; return force_magnitude * r; } diff --git a/src/forces/SingularGravity.cpp b/src/forces/SingularGravity.cpp index 7dbac2f9..36aaca88 100644 --- a/src/forces/SingularGravity.cpp +++ b/src/forces/SingularGravity.cpp @@ -3,8 +3,8 @@ // #include "SingularGravity.h" -SingularGravity::SingularGravity(const double g) : g(g){}; +SingularGravity::SingularGravity(const double g) : g_(g){}; dvec3 SingularGravity::applyForce(const Particle& p) const { - return {0.0, g * p.getM(), 0.0}; + return {0.0, g_ * p.getM(), 0.0}; } \ No newline at end of file diff --git a/src/forces/SingularGravity.h b/src/forces/SingularGravity.h index 53c1414f..a08c18ec 100644 --- a/src/forces/SingularGravity.h +++ b/src/forces/SingularGravity.h @@ -12,7 +12,7 @@ */ class SingularGravity final : public SingularForce { private: - double g{}; + double g_{}; public: /** diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 303da8fb..d2010f49 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -102,12 +102,12 @@ void XmlReader::read(std::vector& particles, if (config->thermostat().present()) { auto thermostat = config->thermostat(); ThermostatConfig thermostat_config = { - .T_init = thermostat->T_init(), - .T_target = + .t_init = thermostat->T_init(), + .t_target = thermostat->T_init(), // we initialize both this and deltaT to // its defaults first and then check if the // actual values are present - .deltaT = + .delta_t = std::numeric_limits::max(), // Default to infinity, dont // use infinity() limit // because of -ffast-math @@ -117,10 +117,10 @@ void XmlReader::read(std::vector& particles, }; if (thermostat->deltaT().present()) { - thermostat_config.deltaT = thermostat->deltaT().get(); + thermostat_config.delta_t = thermostat->deltaT().get(); } if (thermostat->T_target().present()) { - thermostat_config.T_target = thermostat->T_target().get(); + thermostat_config.t_target = thermostat->T_target().get(); } simulation_parameters.thermostat_config = thermostat_config; @@ -147,7 +147,7 @@ void XmlReader::read(std::vector& particles, double mv; if (config->thermostat().present() && velocity == dvec3{0.0, 0.0, 0.0}) { - mv = std::sqrt(simulation_parameters.thermostat_config.T_init / + mv = std::sqrt(simulation_parameters.thermostat_config.t_init / cubes.mass()); } else { mv = cubes.mv(); @@ -169,7 +169,7 @@ void XmlReader::read(std::vector& particles, double mv; if (config->thermostat().present() && velocity == dvec3{0.0, 0.0, 0.0}) { - mv = std::sqrt(simulation_parameters.thermostat_config.T_init / + mv = std::sqrt(simulation_parameters.thermostat_config.t_init / spheres.mass()); } else { mv = spheres.mv(); diff --git a/src/io/file/out/CSVWriter.h b/src/io/file/out/CSVWriter.h index 9c12cad0..6a034a22 100644 --- a/src/io/file/out/CSVWriter.h +++ b/src/io/file/out/CSVWriter.h @@ -8,12 +8,12 @@ #include "utils/SpdWrapper.h" class CSVWriter { - std::ofstream file; + std::ofstream file_; public: - explicit CSVWriter(const std::string& fileName) { - file.open(fileName); - if (!file.is_open()) { + explicit CSVWriter(const std::string& file_name) { + file_.open(file_name); + if (!file_.is_open()) { SpdWrapper::get()->error("Failed to open CSV output file"); throw std::ios_base::failure("Failed to open file"); } @@ -24,18 +24,18 @@ class CSVWriter { } void writeLine(const double time, const std::vector& data) { - file << time << ","; + file_ << time << ","; for (size_t i = 0; i < data.size(); ++i) { - file << data[i]; + file_ << data[i]; if (i < data.size() - 1) { - file << ","; + file_ << ","; } } - file << "\n"; - file.flush(); + file_ << "\n"; + file_.flush(); } void closeFile() { - file.close(); + file_.close(); } }; diff --git a/src/io/file/out/OutputHelper.h b/src/io/file/out/OutputHelper.h index 662d7389..22d4be51 100644 --- a/src/io/file/out/OutputHelper.h +++ b/src/io/file/out/OutputHelper.h @@ -11,45 +11,45 @@ /** * @brief prints the current state of the system to viewable files - * @param outputDirectory specifies the base for the output folders, on which + * @param output_directory specifies the base for the output folders, on which * other folders named after date are saved * @param iteration the current iteration from the main simulation loop - * @param vtkWriter writes a .vtu a file + * @param vtk_writer writes a .vtu a file * @param particle_container contains the entirety of the current particles */ -inline void plotParticles(const std::string &outputDirectory, +inline void plotParticles(const std::string &output_directory, const int iteration, - outputWriter::VTKWriter &vtkWriter, + outputWriter::VTKWriter &vtk_writer, ParticleContainer &particle_container) { - vtkWriter.initializeOutput(static_cast(particle_container.size())); + vtk_writer.initializeOutput(static_cast(particle_container.size())); particle_container.singleIterator( - [&vtkWriter](const Particle &p) { vtkWriter.plotParticle(p); }); + [&vtk_writer](const Particle &p) { vtk_writer.plotParticle(p); }); - vtkWriter.writeFile(outputDirectory + "/MD_vtk", iteration); + vtk_writer.writeFile(output_directory + "/MD_vtk", iteration); } /** * @brief creates a timestamped directory in ./output/ containing the files at * the currents timestep and the specification used to attain the result. - * @param outputDirectory the output directory named after the date + * @param output_directory the output directory named after the date * @param argc argc passed from main * @param argv argv passed from main * @return name of the output directory path */ -inline std::string createOutputDirectory(const std::string &outputDirectory, +inline std::string createOutputDirectory(const std::string &output_directory, int argc, char *argv[]) { // source for getting time: // https://stackoverflow.com/questions/997946/how-to-get-current-time-and-date-in-c - const auto currentTime = std::chrono::high_resolution_clock::now(); - const std::time_t now = std::chrono::system_clock::to_time_t(currentTime); - const std::tm localTime = *std::localtime(&now); - std::ostringstream timeString; + const auto current_time = std::chrono::high_resolution_clock::now(); + const std::time_t now = std::chrono::system_clock::to_time_t(current_time); + const std::tm local_time = *std::localtime(&now); + std::ostringstream time_string; // output into 'outputDirectory/current_time/' - timeString << std::put_time(&localTime, "%Y-%m-%d %H:%M:%S/"); + time_string << std::put_time(&local_time, "%Y-%m-%d %H:%M:%S/"); const std::filesystem::path output_directory_path = - outputDirectory + timeString.str(); + output_directory + time_string.str(); if (!is_directory(output_directory_path)) { create_directories(output_directory_path); diff --git a/src/io/file/out/VTKWriter.cpp b/src/io/file/out/VTKWriter.cpp index 5e38b464..d1bd0675 100644 --- a/src/io/file/out/VTKWriter.cpp +++ b/src/io/file/out/VTKWriter.cpp @@ -21,8 +21,8 @@ VTKWriter::VTKWriter() = default; VTKWriter::~VTKWriter() = default; -void VTKWriter::initializeOutput(int numParticles) { - vtkFile = new VTKFile_t("UnstructuredGrid"); +void VTKWriter::initializeOutput(int num_particles) { + vtk_file_ = new VTKFile_t("UnstructuredGrid"); // per point, we add type, position, velocity and force PointData pointData; @@ -48,9 +48,9 @@ void VTKWriter::initializeOutput(int numParticles) { cells.DataArray().push_back(cells_data); PieceUnstructuredGrid_t piece(pointData, cellData, points, cells, - numParticles, 0); + num_particles, 0); UnstructuredGrid_t unstructuredGrid(piece); - vtkFile->UnstructuredGrid(unstructuredGrid); + vtk_file_->UnstructuredGrid(unstructuredGrid); } void VTKWriter::writeFile(const std::string &filename, int iteration) const { @@ -59,8 +59,8 @@ void VTKWriter::writeFile(const std::string &filename, int iteration) const { << ".vtu"; std::ofstream file(strstr.str().c_str()); - VTKFile(file, *vtkFile); - delete vtkFile; + VTKFile(file, *vtk_file_); + delete vtk_file_; } void VTKWriter::plotParticle(const Particle &p) const { @@ -73,7 +73,7 @@ void VTKWriter::plotParticle(const Particle &p) const { #endif PointData::DataArray_sequence &pointDataSequence = - vtkFile->UnstructuredGrid()->Piece().PointData().DataArray(); + vtk_file_->UnstructuredGrid()->Piece().PointData().DataArray(); PointData::DataArray_iterator dataIterator = pointDataSequence.begin(); dataIterator->push_back(p.getM()); @@ -95,7 +95,7 @@ void VTKWriter::plotParticle(const Particle &p) const { dataIterator->push_back(p.getType()); Points::DataArray_sequence &pointsSequence = - vtkFile->UnstructuredGrid()->Piece().Points().DataArray(); + vtk_file_->UnstructuredGrid()->Piece().Points().DataArray(); const Points::DataArray_iterator pointsIterator = pointsSequence.begin(); pointsIterator->push_back(p.getX()[0]); pointsIterator->push_back(p.getX()[1]); diff --git a/src/io/file/out/VTKWriter.h b/src/io/file/out/VTKWriter.h index 66918d6f..e2c385a7 100644 --- a/src/io/file/out/VTKWriter.h +++ b/src/io/file/out/VTKWriter.h @@ -25,7 +25,7 @@ class VTKWriter final { /** * set up internal data structures and prepare to plot a particle. */ - void initializeOutput(int numParticles); + void initializeOutput(int num_particles); /** * plot type, mass, position, velocity and force of a particle. @@ -44,7 +44,7 @@ class VTKWriter final { void writeFile(const std::string &filename, int iteration) const; private: - VTKFile_t *vtkFile{}; + VTKFile_t *vtk_file_{}; }; } // namespace outputWriter diff --git a/src/io/file/out/XmlWriter.cpp b/src/io/file/out/XmlWriter.cpp index df71b932..b73bc10e 100644 --- a/src/io/file/out/XmlWriter.cpp +++ b/src/io/file/out/XmlWriter.cpp @@ -16,8 +16,8 @@ XmlWriter::~XmlWriter() = default; template inline XmlType wrapVec(const VecType& vec) { - XmlType xmlVec{vec[0], vec[1], vec[2]}; - return xmlVec; + XmlType xml_vec{vec[0], vec[1], vec[2]}; + return xml_vec; } ParticleType wrapParticle(const Particle& particle) { @@ -52,7 +52,7 @@ void XmlWriter::writeFile(ParticleContainer& particle_container, map[""].schema = "../src/io/file/out/checkpoint-schema.xsd"; - std::ostringstream fileName; + std::ostringstream file_name; CheckpointType checkpoint{xml_particles}; std::ofstream checkpoint_file(filepath); diff --git a/src/utils/MaxwellBoltzmannDistribution.h b/src/utils/MaxwellBoltzmannDistribution.h index 90e22366..bd712dd4 100644 --- a/src/utils/MaxwellBoltzmannDistribution.h +++ b/src/utils/MaxwellBoltzmannDistribution.h @@ -14,14 +14,14 @@ * Generate a random velocity vector according to the Maxwell-Boltzmann * distribution, with a given average velocity. * - * @param averageVelocity The average velocity of the brownian motion for the + * @param average_velocity The average velocity of the brownian motion for the * system. * @param dimensions Number of dimensions for which the velocity vector shall be * generated. Set this to 2 or 3. * @return Array containing the generated velocity vector. */ inline std::array maxwellBoltzmannDistributedVelocity( - const double averageVelocity, const size_t dimensions) { + const double average_velocity, const size_t dimensions) { // we use a constant seed for repeatability. // random engine needs static lifetime otherwise it would be recreated for // every call. @@ -29,10 +29,10 @@ inline std::array maxwellBoltzmannDistributedVelocity( // when adding independent normally distributed values to all velocity // components the velocity change is maxwell boltzmann distributed - std::normal_distribution normalDistribution{0, 1}; - std::array randomVelocity{}; + std::normal_distribution normal_distribution{0, 1}; + std::array random_velocity{}; for (size_t i = 0; i < dimensions; ++i) { - randomVelocity[i] = averageVelocity * normalDistribution(randomEngine); + random_velocity[i] = average_velocity * normal_distribution(randomEngine); } - return randomVelocity; + return random_velocity; } diff --git a/src/utils/SpdWrapper.cpp b/src/utils/SpdWrapper.cpp index 9b0c51ee..43475388 100644 --- a/src/utils/SpdWrapper.cpp +++ b/src/utils/SpdWrapper.cpp @@ -7,47 +7,50 @@ #include "io/CLArgumentParser.h" -std::shared_ptr SpdWrapper::instance = configure(); +std::shared_ptr SpdWrapper::instance_ = configure(); -std::shared_ptr SpdWrapper::get() { return instance; } +std::shared_ptr SpdWrapper::get() { return instance_; } std::shared_ptr SpdWrapper::configure() { - auto colorConsoleSink = + auto color_console_sink = std::make_shared(); - colorConsoleSink->set_color(spdlog::level::info, colorConsoleSink->blue); - colorConsoleSink->set_color(spdlog::level::warn, colorConsoleSink->yellow); - colorConsoleSink->set_color(spdlog::level::err, colorConsoleSink->red); - colorConsoleSink->set_color(spdlog::level::critical, colorConsoleSink->red); - colorConsoleSink->set_color(spdlog::level::trace, colorConsoleSink->green); + color_console_sink->set_color(spdlog::level::info, color_console_sink->blue); + color_console_sink->set_color(spdlog::level::warn, + color_console_sink->yellow); + color_console_sink->set_color(spdlog::level::err, color_console_sink->red); + color_console_sink->set_color(spdlog::level::critical, + color_console_sink->red); + color_console_sink->set_color(spdlog::level::trace, + color_console_sink->green); spdlog::init_thread_pool(8192, 1); - auto asyncLogger = std::make_shared( - "asyncLogger", spdlog::sinks_init_list{colorConsoleSink}, + auto async_logger = std::make_shared( + "asyncLogger", spdlog::sinks_init_list{color_console_sink}, spdlog::thread_pool(), spdlog::async_overflow_policy::block); - asyncLogger->set_level(spdlog::level::info); - spdlog::register_logger(asyncLogger); - return asyncLogger; + async_logger->set_level(spdlog::level::info); + spdlog::register_logger(async_logger); + return async_logger; } int SpdWrapper::setLogLevel(std::string level) { level = toLower(level); if (level == "trace") { - instance->set_level(spdlog::level::trace); + instance_->set_level(spdlog::level::trace); return 0; } else if (level == "debug") { - instance->set_level(spdlog::level::debug); + instance_->set_level(spdlog::level::debug); return 0; } else if (level == "info") { - instance->set_level(spdlog::level::info); + instance_->set_level(spdlog::level::info); return 0; } else if (level == "warn") { - instance->set_level(spdlog::level::warn); + instance_->set_level(spdlog::level::warn); return 0; } else if (level == "error") { - instance->set_level(spdlog::level::err); + instance_->set_level(spdlog::level::err); return 0; } else if (level == "off") { - instance->set_level(spdlog::level::off); + instance_->set_level(spdlog::level::off); return 0; } diff --git a/src/utils/SpdWrapper.h b/src/utils/SpdWrapper.h index 1bf3edff..bbdcf780 100644 --- a/src/utils/SpdWrapper.h +++ b/src/utils/SpdWrapper.h @@ -39,7 +39,7 @@ class SpdWrapper { /** * @brief holds the singleton instance of the logger */ - static std::shared_ptr instance; + static std::shared_ptr instance_; }; #endif // SPDWRAPPER_H diff --git a/src/utils/Statistics.h b/src/utils/Statistics.h index c9feec46..d86e2338 100644 --- a/src/utils/Statistics.h +++ b/src/utils/Statistics.h @@ -3,34 +3,36 @@ // #pragma once -#include "defs/containers/LinkedCellsContainer.h" + +#include + #include "io/file/out/CSVWriter.h" #include "utils/ArrayUtils.h" class Statistics { private: - int x_bins; - int y_bins; - CSVWriter density_profile_writer; - CSVWriter velocity_profile_writer; - ParticleContainer& container; - double x_bin_size; - double y_bin_size; - double bin_volume; + int x_bins_; + int y_bins_; + CSVWriter density_profile_writer_; + CSVWriter velocity_profile_writer_; + ParticleContainer& container_; + double x_bin_size_; + double y_bin_size_; + double bin_volume_; public: Statistics(const int x_bins, const int y_bins, ParticleContainer& container, const std::string& density_profile_output_location, const std::string& velocity_profile_output_location) - : x_bins(x_bins), - y_bins(y_bins), - density_profile_writer(density_profile_output_location), - velocity_profile_writer(velocity_profile_output_location), - container(container) { + : x_bins_(x_bins), + y_bins_(y_bins), + density_profile_writer_(density_profile_output_location), + velocity_profile_writer_(velocity_profile_output_location), + container_(container) { const ivec3 domain = container.getDomain(); - x_bin_size = 1.0 * domain[0] / x_bins; - y_bin_size = 1.0 * domain[1] / y_bins; - bin_volume = x_bin_size * y_bin_size * domain[2]; + x_bin_size_ = 1.0 * domain[0] / x_bins; + y_bin_size_ = 1.0 * domain[1] / y_bins; + bin_volume_ = x_bin_size_ * y_bin_size_ * domain[2]; } /** @@ -40,17 +42,17 @@ class Statistics { * down to up (y-axis) */ void writeStatistics(const double time) { - std::vector> bins(x_bins * y_bins); - for (const auto p : container.getParticles()) { + std::vector> bins(x_bins_ * y_bins_); + for (const auto p : container_.getParticles()) { if (p->getType() < 0) continue; // ignore walls, because their velocity is not strictly set // to 0 but rather ignored in other calculations dvec3 position = p->getX(); - const int x_bin = static_cast(position[0] / x_bin_size); - const int y_bin = static_cast(position[1] / y_bin_size); + const int x_bin = static_cast(position[0] / x_bin_size_); + const int y_bin = static_cast(position[1] / y_bin_size_); - bins[x_bin + y_bin * x_bins].push_back(p); + bins[x_bin + y_bin * x_bins_].push_back(p); } std::vector density_data; @@ -65,10 +67,10 @@ class Statistics { } density_data.push_back( - std::to_string(static_cast(num_particles) / bin_volume)); + std::to_string(static_cast(num_particles) / bin_volume_)); if (num_particles == 0) { - velocity_data.push_back("0.0 0.0 0.0"); + velocity_data.emplace_back("0.0 0.0 0.0"); } else { velocity_data.push_back( std::to_string(sum_velocity[0] / @@ -82,13 +84,13 @@ class Statistics { } } - density_profile_writer.writeLine(time, density_data); - velocity_profile_writer.writeLine(time, velocity_data); + density_profile_writer_.writeLine(time, density_data); + velocity_profile_writer_.writeLine(time, velocity_data); } void closeFiles() { - density_profile_writer.closeFile(); - velocity_profile_writer.closeFile(); + density_profile_writer_.closeFile(); + velocity_profile_writer_.closeFile(); SpdWrapper::get()->info("Statistics were completed"); } diff --git a/tests/DirectSumContainerTest.cpp b/tests/DirectSumContainerTest.cpp index 771b4272..5af34cc5 100644 --- a/tests/DirectSumContainerTest.cpp +++ b/tests/DirectSumContainerTest.cpp @@ -10,7 +10,7 @@ */ TEST(DirectSumContainer, addParticleAndSize) { DirectSumContainer container; - Particle particle; + const Particle particle; ASSERT_EQ(container.size(), 0) << "ParticleContainer particle count not 0 after init."; diff --git a/tests/StatisticsTest.cpp b/tests/StatisticsTest.cpp index 8047b257..bc159692 100644 --- a/tests/StatisticsTest.cpp +++ b/tests/StatisticsTest.cpp @@ -5,13 +5,11 @@ #include #include -#include #include #include "defs/Particle.h" #include "defs/Thermostat.h" #include "defs/containers/LinkedCellsContainer.h" -#include "forces/LennardJones.h" #include "testUtil.h" #include "utils/ArrayUtils.h" #include "utils/Statistics.h" @@ -33,9 +31,9 @@ TEST(Statistics, WallThermostat) { }}); constexpr ThermostatConfig config = { - .T_init = 0, - .T_target = 1, - .deltaT = 1, + .t_init = 0, + .t_target = 1, + .delta_t = 1, .n_thermostat = 1, .use_relative = false, .use_thermal_motion = true, @@ -54,7 +52,7 @@ TEST(Statistics, WallThermostat) { EXPECT_EQ(container.getSpecialParticleCount(), 1) << "Special Particle Count wrong"; EXPECT_EQ(container.size(), 3) << "Number of Particles is not 0"; - DVEC3_NEAR(thermostat.getAverageVelocity(container), {2.5, 2.5, 2.5}, "average velocity wrong", 1e-5); + DVEC3_NEAR(Thermostat::getAverageVelocity(container), {2.5, 2.5, 2.5}, "average velocity wrong", 1e-5); } /** @@ -74,9 +72,9 @@ TEST(Statistics, ThermalTemperature) { }}); constexpr ThermostatConfig config = { - .T_init = 0, - .T_target = 1, - .deltaT = 1, + .t_init = 0, + .t_target = 1, + .delta_t = 1, .n_thermostat = 1, .use_relative = false, .use_thermal_motion = true, @@ -95,10 +93,10 @@ TEST(Statistics, ThermalTemperature) { EXPECT_EQ(container.getSpecialParticleCount(), 1) << "Special Particle Count wrong"; EXPECT_EQ(container.size(), 3) << "Number of Particles is not 0"; - dvec3 averageVelocity = thermostat.getAverageVelocity(container); - DVEC3_NEAR(averageVelocity, {2.5, 2.5, 2.5}, "average velocity wrong", 1e-5); + dvec3 average_velocity = Thermostat::getAverageVelocity(container); + DVEC3_NEAR(average_velocity, {2.5, 2.5, 2.5}, "average velocity wrong", 1e-5); - EXPECT_EQ(thermostat.getThermalTemperature(container, averageVelocity), 0.375); + EXPECT_EQ(thermostat.getThermalTemperature(container, average_velocity), 0.375); } /** diff --git a/tests/ThermostatTest.cpp b/tests/ThermostatTest.cpp index c1a16f7c..48cb7812 100644 --- a/tests/ThermostatTest.cpp +++ b/tests/ThermostatTest.cpp @@ -89,7 +89,7 @@ TEST(Thermostat, holding) { for (std::size_t i = 0; i < 10000; i++) { if (i != 0 && i % thermostat->n_thermostat) { thermostat->setTemperature(*container); - EXPECT_NEAR(thermostat->getTemperature(*container), thermostat->T_target, + EXPECT_NEAR(thermostat->getTemperature(*container), thermostat->t_target, 1e-6); } } @@ -316,9 +316,9 @@ TEST(Thermostat, gradual) { double temp = Thermostat::getTemperature(*container); thermostat->setTemperature(*container); EXPECT_NEAR(thermostat->getTemperature(*container), - temp + thermostat->d_temp, thermostat->d_temp); + temp + thermostat->delta_temp, thermostat->delta_temp); } } - EXPECT_NEAR(thermostat->getTemperature(*container), thermostat->T_target, 1); + EXPECT_NEAR(thermostat->getTemperature(*container), thermostat->t_target, 1); } diff --git a/tests/XmlReaderTest.cpp b/tests/XmlReaderTest.cpp index 56f6874f..f7cd6485 100644 --- a/tests/XmlReaderTest.cpp +++ b/tests/XmlReaderTest.cpp @@ -3,7 +3,7 @@ #include #include "../src/io/file/in/xml/XmlReader.h" -#include "io/file/in/xml/input.cxx" +#include "io/file/in/xml/input.cxx" // <- this is necessary at least on clang #include "io/file/in/xml/input.hxx" #include "io/file/out/checkpoint-schema.cxx" #include "io/file/out/checkpoint-schema.hxx" From 909a4213014ac9a8a0cb26ad328ca501d9027018 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Sun, 26 Jan 2025 19:10:37 +0100 Subject: [PATCH 062/136] add data analysis scripts for density and the 15x15 grid --- scripts/heatmap.py | 75 ++++++++++++++++++++++++++++++++++++ scripts/heatmap_extended.py | 76 +++++++++++++++++++++++++++++++++++++ 2 files changed, 151 insertions(+) create mode 100644 scripts/heatmap.py create mode 100644 scripts/heatmap_extended.py diff --git a/scripts/heatmap.py b/scripts/heatmap.py new file mode 100644 index 00000000..a0e26f4a --- /dev/null +++ b/scripts/heatmap.py @@ -0,0 +1,75 @@ +import sys + +import pandas as pd +import numpy as np +import matplotlib.pyplot as plt +import seaborn as sns +import os +from datetime import datetime + +# Load CSV data +csv_file = "/home/maximilian/Downloads/OneDrive_2025-01-26/task 4/task4_quarterxg/density.csv" # Replace with your CSV file path +output_directory = "./output/heatmap_" + datetime.now().strftime("%Y-%m-%d_%H-%M-%S") +os.makedirs(output_directory) + +if len(sys.argv) > 1: + csv_file = sys.argv[1] + print("using cli csv file") + +data = pd.read_csv(csv_file) + +# Ensure the CSV has the expected columns +if len(data.columns) < 51: + raise ValueError("The CSV file must have at least 51 columns: 'time' and 50 data columns.") + +# Extract time and data columns +time = data.iloc[:, 0] # First column is time +data_columns = data.iloc[:, 1:51] # Extract the next 50 columns + +# Convert to NumPy array for plotting +data_array = data_columns.to_numpy() + +number_of_heatmaps = data_columns.shape[0] + +global_min = np.min(data_array) +global_max = np.max(data_array) + +# Generate a heatmap for each line in the CSV +for i, row in enumerate(data_array): + current_min = row.min(axis=0) + current_avg = row.mean(axis=0) + current_max = row.max(axis=0) + + plt.figure(figsize=(6, 6)) # Adjust figure size for a full heatmap + ax = sns.heatmap( + row.reshape(1, -1), # Reshape row into a 2D array with one row + cmap="summer", # Color scheme + cbar=True, # Display color bar + cbar_kws={'label': 'density in p/u³'}, # Add label to the color bar + vmin = global_min, # Set global minimum for color scale + vmax = global_max, # Set global maximum for color scale + xticklabels=False, # Disable x-axis tick labels + yticklabels=False, # Disable y-axis tick labels + linewidths=0 + ) + + # Add labels and titles + ax.set_title(f"Density @ t = {time[i]:06.2f}", fontsize=16, fontweight="bold") + ax.text(5, 1.05, f"min: {current_min:04.2f}, avg: {current_avg:04.2f}, max: {current_max:04.2f}") + + ax.set_xlabel("") + ax.set_ylabel("") + + # Display the plot + plt.tight_layout() + #plt.show() + plt.savefig(output_directory + f"/heatmap_{time[i]}.svg", format='svg') + plt.close() + + percent = 100 * (i / float(number_of_heatmaps)) + filled_length = int(20 * i // number_of_heatmaps) + bar = '█' * filled_length + '-' * (20 - filled_length) + sys.stdout.write(f'\r|{bar}| {percent:.1f}% Complete') + sys.stdout.flush() + if i == number_of_heatmaps: + print() # Move to the next line when done. diff --git a/scripts/heatmap_extended.py b/scripts/heatmap_extended.py new file mode 100644 index 00000000..6ae35056 --- /dev/null +++ b/scripts/heatmap_extended.py @@ -0,0 +1,76 @@ +import sys + +import pandas as pd +import numpy as np +import matplotlib.pyplot as plt +import seaborn as sns +import os +from datetime import datetime + +# Load CSV data +csv_file = "/home/maximilian/CLionProjects/MolSim/scripts/output/2025-01-25 16:40:42/density.csv" # Replace with your CSV file path +output_directory = "./output/heatmap_extended_" + datetime.now().strftime("%Y-%m-%d_%H-%M-%S") +os.makedirs(output_directory) + +if len(sys.argv) > 1: + csv_file = sys.argv[1] + print("using cli csv file") + +data = pd.read_csv(csv_file) + +# Ensure the CSV has the expected columns +if len(data.columns) < 226: + raise ValueError("The CSV file must have at least 225 columns: 'time' and 225 data columns.") + +# Extract time and data columns +time = data.iloc[:, 0] # First column is time +data_columns = data.iloc[:, 1:256] # Extract the next 50 columns + +# Convert to NumPy array for plotting +data_array = data_columns.to_numpy() + +number_of_heatmaps = data_columns.shape[0] + +global_min = np.min(data_array) +global_max = np.max(data_array) + +# Generate a heatmap for each line in the CSV +for i, row in enumerate(data_array): + current_min = row.min(axis=0) + current_avg = row.mean(axis=0) + current_max = row.max(axis=0) + + + plt.figure(figsize=(5, 5)) # Adjust figure size for a full heatmap + ax = sns.heatmap( + row.reshape(15, 15), + cmap="summer", # Color scheme + cbar=True, # Display color bar + cbar_kws={'label': 'density in p/u³'}, # Add label to the color bar + vmin = global_min, # Set global minimum for color scale + vmax = global_max, # Set global maximum for color scale + xticklabels=False, # Disable x-axis tick labels + yticklabels=False, # Disable y-axis tick labels + linewidths=0 + ) + + # Add labels and titles + ax.set_title(f"Density @ t = {time[i]:06.2f}", fontsize=16, fontweight="bold") + ax.text(3, 0.7, f"min: {current_min:04.2f}, avg: {current_avg:04.2f}, max: {current_max:04.2f}") + + ax.set_xlabel("") + ax.set_ylabel("") + + # Display the plot + plt.tight_layout() + #plt.show() + plt.savefig(output_directory + f"/heatmap_{time[i]}.svg", format='svg') + plt.close() + + percent = 100 * (i / float(number_of_heatmaps)) + filled_length = int(20 * i // number_of_heatmaps) + bar = '█' * filled_length + '-' * (20 - filled_length) + sys.stdout.write(f'\r|{bar}| {percent:.1f}% Complete') + sys.stdout.flush() + if i == number_of_heatmaps: + print() # Move to the next line when done. From 40c2271feef770ff6146652af37aa224bd426f4b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Sun, 26 Jan 2025 19:37:39 +0100 Subject: [PATCH 063/136] small fix that heatmap was upside down --- scripts/heatmap_extended.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripts/heatmap_extended.py b/scripts/heatmap_extended.py index 6ae35056..99be5b48 100644 --- a/scripts/heatmap_extended.py +++ b/scripts/heatmap_extended.py @@ -43,7 +43,7 @@ plt.figure(figsize=(5, 5)) # Adjust figure size for a full heatmap ax = sns.heatmap( - row.reshape(15, 15), + row.reshape(15, 15)[::-1], cmap="summer", # Color scheme cbar=True, # Display color bar cbar_kws={'label': 'density in p/u³'}, # Add label to the color bar From b0cc3bc6139ae35ee7a0a4ee9dfaafc649c26add Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sun, 26 Jan 2025 23:46:24 +0100 Subject: [PATCH 064/136] working --- src/MolSim.cpp | 24 ++++ src/calc/VerletIntegrator.cpp | 37 ++++-- src/defs/Generators/MembraneGenerator.cpp | 12 +- src/defs/Particle.cpp | 12 +- src/defs/Particle.h | 15 ++- src/defs/Simulation.h | 50 ++++++- src/defs/containers/DirectSumContainer.cpp | 7 +- src/defs/containers/DirectSumContainer.h | 2 +- src/defs/containers/LinkedCellsContainer.cpp | 130 ++++++++++++------- src/defs/containers/LinkedCellsContainer.h | 18 ++- src/defs/containers/ParticleContainer.h | 2 +- src/forces/HarmonicForce.cpp | 49 ++++--- src/forces/HarmonicForce.h | 2 +- src/forces/SingularForce.h | 3 +- src/forces/SingularGravity.cpp | 2 +- src/forces/SingularGravity.h | 2 +- src/forces/TruncatedLennardJones.cpp | 3 +- src/io/file/in/xml/XmlReader.cpp | 3 +- tests/MembraneTest.cpp | 10 +- tests/WallTest.cpp | 4 +- 20 files changed, 279 insertions(+), 108 deletions(-) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index d0ac5621..5a81ed73 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -57,7 +57,13 @@ int main(const int argc, char* argv[]) { // std::count_if(particles.begin(), particles.end(), // [](const Particle& p) { return p.getType() < 0; }); container = std::make_unique(linked_cells_data); + + auto q = particles[0]; + std::cout << "Particle " << q.getId() << " is at mem " << q << std::endl; container->addParticles(particles); + auto p = container->getParticles()[0]; + std::cout << "Particle " << p->getId() << " is at mem " << p << std::endl; + container->imposeInvariant(); } else if (std::holds_alternative( arguments.container_data)) { @@ -132,8 +138,25 @@ int main(const int argc, char* argv[]) { arguments.statistics_config.velocity_output_location); */ #endif + auto p2 = container->getParticles()[1]; + for (auto [diag, ref] : p2->getNeighbours()) { + auto dings = reinterpret_cast(ref); + if (dings->getId() == 0) { + SpdWrapper::get()->info("Neighbour 0 from Particle 1 has reference location {}", ref); + } + + } while (current_time <= arguments.t_end) { + // TODO REMOVE + if (iteration == 100) { + SpdWrapper::get()->info("test test"); + std::cout << "ahhh" << std::endl; + container->singleIterator([](Particle& p) { + SpdWrapper::get()->info("particle {} at [{}, {}, {}]", p.getId(), p.getX()[0], p.getX()[1], p.getX()[2]); + }); + } + verlet_integrator.step(*container); if (arguments.use_thermostat) { if (iteration % thermostat->n_thermostat == 0 && iteration > 0) { @@ -229,6 +252,7 @@ int main(const int argc, char* argv[]) { #endif iteration++; current_time = arguments.delta_t * iteration; + SpdWrapper::get()->info("Iteration {}", iteration); } // Writes the finished simulations particle state into a checkpoint file diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index c043a560..b9450ebb 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -6,9 +6,21 @@ #include "../utils/ArrayUtils.h" #include "debug/debug_print.h" #include "utils/SpdWrapper.h" +#include void VerletIntegrator::step(ParticleContainer& particle_container) { -// position update + // position update + auto p = particle_container.getParticles()[0]; + std::cout << "Particle " << p->getId() << " is at mem " << p << std::endl; + auto p2 = particle_container.getParticles()[1]; + for (auto [diag, ref] : p2->getNeighbours()) { + auto dings = reinterpret_cast(ref); + if (dings->getId() == 0) { + std::cout << "Neighbour 0 from Particle 1 has reference location " << ref << " and is diag? " << diag << std::endl; + } + + } + particle_container.singleIterator([this](Particle& p) { if (p.getType() < 0) { SpdWrapper::get()->error("Particle {} has -1 type ", p.getId()); @@ -23,8 +35,10 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { if (p.getId() == 874) { dvec3 deltapos = new_x - oldx; - SpdWrapper::get()->info("874 moved to [{}, {}, {}]", deltapos[0], deltapos[1], deltapos[2]); - SpdWrapper::get()->info(" with f = [{}, {}, {}]", p.getF()[0], p.getF()[1], p.getF()[2]); + SpdWrapper::get()->info("874 moved to [{}, {}, {}]", deltapos[0], + deltapos[1], deltapos[2]); + SpdWrapper::get()->info(" with f = [{}, {}, {}]", p.getF()[0], + p.getF()[1], p.getF()[2]); } }); @@ -41,9 +55,11 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { for (const auto& index_force : index_forces) { for (const int id : index_force->getIndeces()) { if (p.getId() == id) { - //SpdWrapper::get()->info("Particle {}; -> [{}, {}, {}]", p.getId(), f[0], f[1], f[2]); + // SpdWrapper::get()->info("Particle {}; -> [{}, {}, {}]", p.getId(), + // f[0], f[1], f[2]); f = f + index_force->applyForce(p, current_time); - //SpdWrapper::get()->info("Particle {} adding [{}, {}, {}]", p.getId(), f[0], f[1], f[2]); + // SpdWrapper::get()->info("Particle {} adding [{}, {}, {}]", + // p.getId(), f[0], f[1], f[2]); } } } @@ -60,25 +76,26 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { } p1.addF(f12); p2.subF(f12); - }); // TODO DELETE particle_container.singleIterator([this](Particle& p) { if (p.getId() == 874) { - SpdWrapper::get()->info(" current 874 f = [{}, {}, {}]", p.getF()[0], p.getF()[1], p.getF()[2]); + SpdWrapper::get()->info(" current 874 f = [{}, {}, {}]", p.getF()[0], + p.getF()[1], p.getF()[2]); } }); // Gravity and or Membrane - particle_container.singleIterator([this](Particle& p) { + particle_container.singleIterator([this, &particle_container](Particle& p) { dvec3 f = {0, 0, 0}; for (const auto& force : singular_forces) { - f = f + force->applyForce(p); + f = f + force->applyForce(p, particle_container); } if (p.getId() == 874) { - SpdWrapper::get()->info("874 membrane force: [{}, {}, {}]", f[0], f[1], f[2]); + SpdWrapper::get()->info("874 membrane force: [{}, {}, {}]", f[0], f[1], + f[2]); } p.addF(f); }); diff --git a/src/defs/Generators/MembraneGenerator.cpp b/src/defs/Generators/MembraneGenerator.cpp index c4158ebb..83dc068c 100644 --- a/src/defs/Generators/MembraneGenerator.cpp +++ b/src/defs/Generators/MembraneGenerator.cpp @@ -3,6 +3,9 @@ // #include "MembraneGenerator.h" +#include +#include + #include "debug/debug_print.h" #include "utils/ArrayUtils.h" #include "utils/MaxwellBoltzmannDistribution.h" @@ -105,13 +108,18 @@ void MembraneGenerator::generate(std::vector &particles) { const long neighborIndex = ni * dimensions[1] * dimensions[2] + nj * dimensions[2] + nk; const bool isDiagonal = (di != 0) + (dj != 0) + (dk != 0) > 1; - const auto &neighbor_particle = particles[neighborIndex]; + Particle* neighbor_particle = &particles[neighborIndex]; + if (neighbor_particle->getId() == 0) { + std::cout << std::hex << std::setw(16) << std::setfill('0') << reinterpret_cast(&particles[neighborIndex]) << std::dec << std::endl; + + } + // SpdWrapper::get()->info( // "Particle {} is diagonal {} to Particle {}", // neighbor_particle.getId(), isDiagonal, // particles[currentIndex].getId()); particles[currentIndex].pushBackNeighbour( - isDiagonal, std::make_shared(neighbor_particle)); + isDiagonal, reinterpret_cast(neighbor_particle)); } } } diff --git a/src/defs/Particle.cpp b/src/defs/Particle.cpp index f6718212..939ec071 100644 --- a/src/defs/Particle.cpp +++ b/src/defs/Particle.cpp @@ -35,6 +35,7 @@ Particle::Particle(Particle &&other) noexcept id(other.id), neighbours( std::move(other.neighbours)) { // Transfer ownership of shared_ptr + // SpdWrapper::get()->error("Why is this even called"); } Particle::Particle(const std::array &x_arg, @@ -68,18 +69,15 @@ Particle::Particle(const std::array &x_arg, Particle::~Particle() = default; - -const std::vector>> & -Particle::getNeighbours() const { +const std::vector> &Particle::getNeighbours() + const { return neighbours; } -void Particle::pushBackNeighbour(bool diag, - const std::shared_ptr &particle) { - neighbours.push_back({diag, particle}); +void Particle::pushBackNeighbour(bool diag, long particle) { + neighbours.emplace_back(diag, particle); } - void Particle::updateForceInTime() { old_f = f; f = {0., 0., 0.}; diff --git a/src/defs/Particle.h b/src/defs/Particle.h index 1501c24c..2e654dbc 100644 --- a/src/defs/Particle.h +++ b/src/defs/Particle.h @@ -69,7 +69,7 @@ class Particle final { /** * neighbouring cells for the membranes */ - std::vector>> neighbours; + std::vector> neighbours; public: explicit Particle(int type = 0); @@ -112,8 +112,8 @@ class Particle final { [[nodiscard]] double getSigma() const { return sigma; } - [[nodiscard]] const std::vector>> & - getNeighbours() const; + [[nodiscard]] const std::vector> &getNeighbours() + const; void setF(const std::array &F) { f = F; } @@ -127,7 +127,7 @@ class Particle final { void setSigma(const double &new_sigma) { sigma = new_sigma; } - void pushBackNeighbour(bool diag, const std::shared_ptr &particle); + void pushBackNeighbour(bool diag, long particle); void updateForceInTime(); @@ -141,6 +141,13 @@ class Particle final { void subF(const dvec3 &F) { f = f - F; } + void setNeighbours( + const std::vector> &new_neighbours) { + neighbours = new_neighbours; + } + + void resetNeighbours() { neighbours = {}; } + [[nodiscard]] int getId() const; bool operator==(const Particle &other) const; diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index 4f7b6d00..cb773b0c 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -80,6 +80,52 @@ struct StatisticsConfig { std::string density_output_location{}; }; +struct SphereoidGeneratorConfig { + dvec3 origin{}; + const int radius{}; + double h{}; + double m{}; + const dvec3 initial_velocity; + double epsilon{}; + double sigma{}; + const int type{}; + double mv{}; + const bool two_d{}; + SphereoidGeneratorConfig() = default; + + +}; + +struct CuboidGeneratorConfig { + dvec3 corner{}; + ivec3 dimensions{}; + double h{}; + double m{}; + const dvec3 initial_velocity{}; + double mv{}; + double epsilon{}; + double sigma{}; + const int type{}; + const bool two_d{}; + CuboidGeneratorConfig() = default; + +}; + +struct MembraneGeneratorConfig { + dvec3 corner{}; + ivec3 dimensions{}; + double h{}; + double m{}; + const dvec3 initial_velocity{}; + double mv{}; + double epsilon{}; + double sigma{}; + const int type{}; + const bool two_d{}; + std::vector ids{}; + std::vector indeces{}; +}; + /** * @brief struct to hold command line arguments */ @@ -96,8 +142,10 @@ struct Arguments { std::vector singular_force_types; std::vector interactive_force_types; std::vector index_force_configs; - StatisticsConfig statistics_config; + SphereoidGeneratorConfig spheroid_generator_config; + CuboidGeneratorConfig cuboid_generator_config; + MembraneGeneratorConfig membrane_generator_config; }; /** diff --git a/src/defs/containers/DirectSumContainer.cpp b/src/defs/containers/DirectSumContainer.cpp index 695b1e4e..ec9a3005 100644 --- a/src/defs/containers/DirectSumContainer.cpp +++ b/src/defs/containers/DirectSumContainer.cpp @@ -29,12 +29,10 @@ DirectSumContainer::DirectSumContainer(const std::vector& particles) // DirectSumContainer::~DirectSumContainer(); -void DirectSumContainer::addParticle(const Particle& p) { - particles.push_back(p); -} +void DirectSumContainer::addParticle(Particle& p) { particles.push_back(p); } void DirectSumContainer::addParticles(const std::vector& particles) { - for (const auto& p : particles) { + for (Particle p : particles) { addParticle(p); } } @@ -101,4 +99,3 @@ ivec3 DirectSumContainer::getDomain() { SPDLOG_TRACE("DirectSumContainer::getDomain()"); return {-1, -1, -1}; } - diff --git a/src/defs/containers/DirectSumContainer.h b/src/defs/containers/DirectSumContainer.h index af9240a2..c897e998 100644 --- a/src/defs/containers/DirectSumContainer.h +++ b/src/defs/containers/DirectSumContainer.h @@ -34,7 +34,7 @@ class DirectSumContainer final : public ParticleContainer { * @brief Add a particle to the container * @param p Particle to be added */ - void addParticle(const Particle& p) override; + void addParticle(Particle& p) override; /** * @brief Add a vector of particles to the container diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 4e303311..2629e40d 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -8,6 +8,8 @@ #include #include #include +#include + #include "debug/debug_print.h" #include "defs/Particle.h" @@ -101,15 +103,14 @@ LinkedCellsContainer::LinkedCellsContainer( cell_count[1], cell_count[2]); } -void LinkedCellsContainer::addParticle(const Particle &p) { +void LinkedCellsContainer::addParticle(Particle &p) { const std::size_t index = dvec3ToCellIndex(p.getX()); if (!isValidCellCoordinate(cellIndexToCoord(index))) { SpdWrapper::get()->error("Tried to add particle out of bounds"); exit(1); } - cells[index].push_back(p); - // SpdWrapper::get()->info("Added new particle {}", - // cells[index].back().getId()); + particles_.push_back(p); + cells[index].push_back(&particles_.back()); this->particle_count++; @@ -117,22 +118,27 @@ void LinkedCellsContainer::addParticle(const Particle &p) { this->special_particle_count++; } - DEBUG_PRINT_FMT("Added particle with coords ({}, {}, {}) into cell index: {}", - p.getX()[0], p.getX()[1], p.getX()[2], index) + // DEBUG_PRINT_FMT("Added particle with coords ({}, {}, {}) into cell index: + // {}", + // p.getX()[0], p.getX()[1], p.getX()[2], index) } void LinkedCellsContainer::addParticles( const std::vector &particles) { - for (const Particle &p : particles) { - SpdWrapper::get()->info("Particle Id : {}", p.getId()); + particles_.reserve(particles.size()); + SpdWrapper::get()->info("Added new particles"); + for (Particle p : particles) { + // SpdWrapper::get()->info("Adding Particle with Id : {}", p.getId()); addParticle(p); } + setNeighbourReferences(); } void LinkedCellsContainer::removeParticle(const Particle &p) { + /* SpdWrapper::get()->info("Particle Id remove: {}", p.getId()); const std::size_t index = dvec3ToCellIndex(p.getX()); - std::vector &particles = cells[index]; + std::vector &particles = cells[index]; particles.erase(std::remove_if(particles.begin(), particles.end(), [&p](const Particle &q) { return p == q; }), @@ -145,7 +151,8 @@ void LinkedCellsContainer::removeParticle(const Particle &p) { DEBUG_PRINT_FMT( "Removed particle with coords ({}, {}, {}) from cell index: {}", - p.getX()[0], p.getX()[1], p.getX()[2], index) + p.getX()[0], p.getX()[1], p.getX()[2], index)*/ + throw std::runtime_error("Not implemented remove Partice."); } std::vector LinkedCellsContainer::getParticles() { @@ -173,7 +180,11 @@ void LinkedCellsContainer::imposeInvariant() { // register in corresponding cell for (std::size_t index = 0; index < cells.size(); index++) { for (auto it = cells[index].begin(); it < cells[index].end();) { - const std::size_t shouldBeIndex = dvec3ToCellIndex(it->getX()); + if (*it == nullptr) { + SpdWrapper::get()->error("Nullptr found"); + continue; + } + const std::size_t shouldBeIndex = dvec3ToCellIndex((*it)->getX()); if (shouldBeIndex == index) { ++it; continue; @@ -220,10 +231,8 @@ void LinkedCellsContainer::imposeInvariant() { void LinkedCellsContainer::singleIterator( const std::function &f) { - for (auto &c : cells) { - for (auto &p : c) { - f(p); - } + for (auto &p : particles_) { + f(p); } } @@ -259,7 +268,7 @@ void LinkedCellsContainer::pairIterator( // go over all cell indices for (std::size_t cellIndex = 0; cellIndex < cells.size(); cellIndex++) { - std::vector &cellParticles = cells[cellIndex]; + std::vector &cellParticles = cells[cellIndex]; if (cellParticles.empty()) continue; @@ -271,17 +280,18 @@ void LinkedCellsContainer::pairIterator( // iterate over particles inside cell for (std::size_t i = 0; i < cellParticles.size(); ++i) { for (std::size_t j = i + 1; j < cellParticles.size(); ++j) { - const dvec3 p = cellParticles[i].getX(); - const dvec3 q = cellParticles[j].getX(); + const dvec3 p = cellParticles[i]->getX(); + const dvec3 q = cellParticles[j]->getX(); // if (index_force) ... if (dvec3 d = {p[0] - q[0], p[1] - q[1], p[2] - q[2]}; d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff * cutoff) continue; - f(cellParticles[i], cellParticles[j]); + f(*cellParticles[i], *cellParticles[j]); // SpdWrapper::get()->info("Index pair {}/{}", cellParticles[i].getId(), // cellParticles[j].getId()); - DEBUG_PRINT_FMT("Intra cell pair: ({}, {})", cellParticles[i].getType(), - cellParticles[j].getType()); + DEBUG_PRINT_FMT("Intra cell pair: ({}, {})", + cellParticles[i]->getType(), + cellParticles[j]->getType()); } } @@ -306,21 +316,21 @@ void LinkedCellsContainer::pairIterator( neighbourCoord[2], offset[0], offset[1], offset[2]); // go over all pairs with neighbour particles - std::vector &neighbourParticles = cells[neighbourIndex]; + std::vector &neighbourParticles = cells[neighbourIndex]; if (neighbourParticles.empty()) continue; for (auto &cellParticle : cellParticles) { for (auto &neighbourParticle : neighbourParticles) { - auto p = cellParticle.getX(); - auto q = neighbourParticle.getX(); + auto p = cellParticle->getX(); + auto q = neighbourParticle->getX(); if (dvec3 d = {p[0] - q[0], p[1] - q[1], p[2] - q[2]}; d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff * cutoff) continue; - f(cellParticle, neighbourParticle); - DEBUG_PRINT_FMT("Cross cell pair: ({}, {})", cellParticle.getType(), - neighbourParticle.getType()) + f(*cellParticle, *neighbourParticle); + DEBUG_PRINT_FMT("Cross cell pair: ({}, {})", cellParticle->getType(), + neighbourParticle->getType()) } } } @@ -333,7 +343,7 @@ void LinkedCellsContainer::boundaryIterator( if (!isBoundary(index)) continue; for (auto &p : cells[index]) { - f(p); + f(*p); } } } @@ -344,7 +354,7 @@ void LinkedCellsContainer::haloIterator( if (!isHalo(index)) continue; for (auto &p : cells[index]) { - f(p); + f(*p); } } } @@ -460,9 +470,9 @@ void LinkedCellsContainer::apply_reflective_boundary(const size_t dimension) { // assumed: epsilon and sigma are the same as of the problematic // Particle, the cutoff is larger than half of sigma_factor * sigma for (const std::size_t cell_index : boundary_direction_cells[dimension]) { - for (Particle &p : cells[cell_index]) { + for (auto &p : cells[cell_index]) { // check if it is too close - double pos = p.getX()[problematic_dimension]; + double pos = p->getX()[problematic_dimension]; const double boundary_position = domain[problematic_dimension]; const double double_dist_to_boundary = 2 * std::min(pos, boundary_position - @@ -470,10 +480,10 @@ void LinkedCellsContainer::apply_reflective_boundary(const size_t dimension) { // they would trigger the boundary, the // simulation itself is already broken - if (double_dist_to_boundary < sigma_factor * p.getSigma()) { + if (double_dist_to_boundary < sigma_factor * p->getSigma()) { const double force = - LennardJones::simpleForce(p, double_dist_to_boundary); - dvec3 p_force = p.getF(); + LennardJones::simpleForce(*p, double_dist_to_boundary); + dvec3 p_force = p->getF(); p_force[problematic_dimension] += force * std::pow(-1.0, @@ -483,11 +493,11 @@ void LinkedCellsContainer::apply_reflective_boundary(const size_t dimension) { // ascending // coordinate // direction - p.setF(p_force); + p->setF(p_force); DEBUG_PRINT_FMT( "Applied Force=[{}, {}, {}] to Particle at [{}, {}, {}]", - p.getF()[0], p.getF()[1], p.getF()[2], p.getX()[0], p.getX()[1], - p.getX()[2]); + p->getF()[0], p->getF()[1], p->getF()[2], p->getX()[0], + p->getX()[1], p->getX()[2]); } } } @@ -505,13 +515,13 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { for (auto it = cells[cell_index].begin(); it < cells[cell_index].end(); ++it) { counter++; - dvec3 new_pos = it->getX(); + dvec3 new_pos = (*it)->getX(); new_pos[problematic_dimension] += domain[problematic_dimension] * (problematic_dimension_direction % 2 == 0 ? 1 : -1); const std::size_t shouldBeIndex = dvec3ToCellIndex(new_pos); - it->setX(new_pos); + (*it)->setX(new_pos); cells[shouldBeIndex].push_back(*it); } @@ -553,11 +563,11 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { // iterate over all pairs and calculate force - for (Particle &p : cells[cell_index]) { - for (Particle &q : cells[adjacent_cell_index]) { + for (auto &p : cells[cell_index]) { + for (auto &q : cells[adjacent_cell_index]) { // distance check const dvec3 accounted_particle_distance = - q.getX() - p.getX() + particle_distance_offset; + q->getX() - p->getX() + particle_distance_offset; if (ArrayUtils::L2InnerProduct(accounted_particle_distance) >= cutoff * cutoff) { @@ -565,9 +575,9 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { } const dvec3 applied_force = LennardJones::directionalForceWithOffset( - p, q, accounted_particle_distance); - p.setF(p.getF() + applied_force); - q.setF(q.getF() - applied_force); + *p, *q, accounted_particle_distance); + p->setF(p->getF() + applied_force); + q->setF(q->getF() - applied_force); } } } @@ -727,3 +737,33 @@ bool LinkedCellsContainer::isDoubleCorner( } return false; } + +void LinkedCellsContainer::setNeighbourReferences() { + auto p3 = &particles_[0]; + std::cout << "in setNeighbours Particle 1 has reference location " << p3 << std::endl; + + + for (Particle* p : getParticles()) { + std::vector> new_neighbours{}; + + for (Particle* p2 : getParticles()) { + for (auto [diag, ref] : p->getNeighbours()) { + Particle* new_p = reinterpret_cast(ref); + + if (p2->getId() == new_p->getId()) { + size_t* pointer = (size_t*) p2; + new_neighbours.emplace_back(diag, (size_t)pointer); + } + + if (new_p->getId() == 0) { + size_t* pointer = (size_t*)new_p; + std::cout << "P0 is at " << new_p << " or " << pointer << " or " << ((size_t)(pointer)) << std::endl; + std::cout << "P0 is at actually at " << p3 << std::endl; + } + } + } + + p->resetNeighbours(); + p->setNeighbours(new_neighbours); + } +} diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index 271c4f9e..c5f90d93 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -22,7 +22,9 @@ class LinkedCellsContainer final : public ParticleContainer { * * position = x * (cellsY * cellsZ) + y * (cellsZ) + z */ - std::vector> cells; + std::vector> cells; + + std::vector particles_; /** * @brief current number of particles @@ -160,7 +162,7 @@ class LinkedCellsContainer final : public ParticleContainer { * @param p Particle to be added * @note Does not impose the invariant automatically! */ - void addParticle(const Particle& p) override; + void addParticle(Particle& p) override; /** * @brief Add a vector of particles to the container @@ -382,7 +384,7 @@ class LinkedCellsContainer final : public ParticleContainer { * @brief Debug method to get direct access to the cells vector * @return Reference to the cell vector */ - std::vector>& getCells() { return cells; } + std::vector>& getCells() { return cells; } /** * @brief warp negative cell index to maximum cell coordinate to enable @@ -438,7 +440,15 @@ class LinkedCellsContainer final : public ParticleContainer { * @param raw_dimension the evaluated dimension * @return if cell should be ignored */ - inline bool isDoubleCorner(ivec3 cell_coordinate, std::size_t raw_dimension) const; + inline bool isDoubleCorner(ivec3 cell_coordinate, + std::size_t raw_dimension) const; + + /** + * @brief since the neighbour references are invalid after adding particles, + * set them again + */ + void setNeighbourReferences(); + }; /** diff --git a/src/defs/containers/ParticleContainer.h b/src/defs/containers/ParticleContainer.h index 20756036..9b43eff9 100644 --- a/src/defs/containers/ParticleContainer.h +++ b/src/defs/containers/ParticleContainer.h @@ -24,7 +24,7 @@ class ParticleContainer { * @brief Add a particle to the particle system. * @param p Particle to be added. */ - virtual void addParticle(const Particle& p) = 0; + virtual void addParticle(Particle& p) = 0; virtual void addParticles(const std::vector& particles) = 0; /** diff --git a/src/forces/HarmonicForce.cpp b/src/forces/HarmonicForce.cpp index 1ca42e70..d74a67f3 100644 --- a/src/forces/HarmonicForce.cpp +++ b/src/forces/HarmonicForce.cpp @@ -8,17 +8,27 @@ #include "utils/ArrayUtils.h" #include "utils/SpdWrapper.h" -dvec3 HarmonicForce::applyForce(const Particle& p) const { +dvec3 HarmonicForce::applyForce(const Particle& p, ParticleContainer& container) const { // SpdWrapper::get()->info( //"HarmonicForce::applyForce() with k : {} and r_0 : {}", k, r_0); dvec3 force_acc = {0.0, 0.0, 0.0}; - for (const auto& [is_diagonal, particle_ptr] : p.getNeighbours()) { - const auto particle = particle_ptr; + for (auto [is_diagonal, particle_ptr] : p.getNeighbours()) { + //const auto particle = particle_ptr; // SpdWrapper::get()->info( - // "Harmonic force between Particle {} and {} neighbour particle {}", - // p.getId(), is_diagonal ? "diagonal" : "non-diagonal", - // particle->getId()); - dvec3 rv = particle->getX() - p.getX(); + // "Harmonic force between Particle {} and {} neighbour particle {}", + /// p.getId(), is_diagonal ? "diagonal" : "non-diagonal", + // particle->getId()); + // int id = particle_ptr->getId(); + // dvec3 p2_real_x = {0.0, 0.0, 0.0}; + // for (auto particle : container.getParticles()) { + // if (particle->getId() == id) { + // p2_real_x = p2_real_x + particle->getX(); + // } + // } + + auto* p2 = reinterpret_cast(particle_ptr); + auto p2_real_x = p2->getX(); + dvec3 rv = p2->getX() - p.getX(); const double r = ArrayUtils::L2Norm(rv); // SpdWrapper::get()->info("With distance {}", r); @@ -27,19 +37,28 @@ dvec3 HarmonicForce::applyForce(const Particle& p) const { force_acc = force_acc + f; if (p.getId() == 874) { - SpdWrapper::get()->info("\t874 membrane from {}: [{}, {}, {}]", particle->getId(), f[0], f[1], f[2]); - if (particle->getId() == 823) { - SpdWrapper::get()->info("\t\t874: [{}, {}, {}]", p.getX()[0], p.getX()[1], p.getX()[2]); - SpdWrapper::get()->info("\t\t823: [{}, {}, {}]", particle->getX()[0], particle->getX()[1], particle->getX()[2]); + SpdWrapper::get()->info("\t874 membrane from {}: [{}, {}, {}]", + p2->getId(), f[0], f[1], f[2]); + // for (auto [diag, ref] : p.getNeighbours()) { + // SpdWrapper::get()->info("\t\t\t{} at [{}, {}, {}]", ref.get()->getId(), particle_ptr->getX()[0], particle_ptr->getX()[1], particle_ptr->getX()[2]); + // } + if (p2->getId() == 823) { + SpdWrapper::get()->info("\t\t874: [{}, {}, {}]", p.getX()[0], + p.getX()[1], p.getX()[2]); + SpdWrapper::get()->info("\t\t823: [{}, {}, {}]", p2_real_x[0], + p2_real_x[1], p2_real_x[2]); SpdWrapper::get()->info("\t\tstatus {} {}", is_diagonal, r); } } - if (p.getId() == 823 && particle->getId() == 874) { - SpdWrapper::get()->info("\t823 membrane from {}: [{}, {}, {}]", particle->getId(), f[0], f[1], f[2]); - SpdWrapper::get()->info("\t\t823: [{}, {}, {}]", p.getX()[0], p.getX()[1], p.getX()[2]); - SpdWrapper::get()->info("\t\t874: [{}, {}, {}]", particle->getX()[0], particle->getX()[1], particle->getX()[2]); + if (p.getId() == 823 && p2->getId() == 874) { + SpdWrapper::get()->info("\t823 membrane from {}: [{}, {}, {}]", + p2->getId(), f[0], f[1], f[2]); + SpdWrapper::get()->info("\t\t823: [{}, {}, {}]", p.getX()[0], p.getX()[1], + p.getX()[2]); + SpdWrapper::get()->info("\t\t874: [{}, {}, {}]", p2_real_x[0], + p2_real_x[1], p2_real_x[2]); SpdWrapper::get()->info("\t\tstatus {} {}", is_diagonal, r); } } diff --git a/src/forces/HarmonicForce.h b/src/forces/HarmonicForce.h index 1b42877f..b65a0eed 100644 --- a/src/forces/HarmonicForce.h +++ b/src/forces/HarmonicForce.h @@ -19,7 +19,7 @@ class HarmonicForce final : public SingularForce { sr_0 = std::sqrt(2) * r_0; } - [[nodiscard]] dvec3 applyForce(const Particle& p) const override; + [[nodiscard]] dvec3 applyForce(const Particle& p, ParticleContainer& container) const override; }; #endif // HARMONICFORCE_H diff --git a/src/forces/SingularForce.h b/src/forces/SingularForce.h index b6c041ce..58dc435e 100644 --- a/src/forces/SingularForce.h +++ b/src/forces/SingularForce.h @@ -5,6 +5,7 @@ #define SINGULARFORCE_H #pragma once #include "defs/Particle.h" +#include "defs/containers/ParticleContainer.h" /** * @brief instance of forces that are global and not an interaction force */ @@ -18,6 +19,6 @@ class SingularForce { * @param p the particle to be operated on * @return the force vector on the particle p */ - [[nodiscard]] virtual dvec3 applyForce(const Particle& p) const = 0; + [[nodiscard]] virtual dvec3 applyForce(const Particle& p, ParticleContainer& container) const = 0; }; #endif // SINGULARFORCE_H diff --git a/src/forces/SingularGravity.cpp b/src/forces/SingularGravity.cpp index 75cd5cb1..da5764b4 100644 --- a/src/forces/SingularGravity.cpp +++ b/src/forces/SingularGravity.cpp @@ -6,7 +6,7 @@ SingularGravity::SingularGravity(const double g, const int axis) : g(g), axis(axis) {}; -dvec3 SingularGravity::applyForce(const Particle& p) const { +dvec3 SingularGravity::applyForce(const Particle& p, ParticleContainer& container) const { dvec3 force{0.0, 0.0, 0.0}; force[axis] = g * p.getM(); return force; diff --git a/src/forces/SingularGravity.h b/src/forces/SingularGravity.h index 5e06a7c4..4413cff5 100644 --- a/src/forces/SingularGravity.h +++ b/src/forces/SingularGravity.h @@ -30,7 +30,7 @@ class SingularGravity final : public SingularForce { * @param p the particle to act on * @return the force to be added to the particles force */ - [[nodiscard]] dvec3 applyForce(const Particle &p) const override; + [[nodiscard]] dvec3 applyForce(const Particle &p, ParticleContainer& container) const override; }; #endif // SINGULARGRAVITY_H diff --git a/src/forces/TruncatedLennardJones.cpp b/src/forces/TruncatedLennardJones.cpp index 5a045df9..0c4d0f9d 100644 --- a/src/forces/TruncatedLennardJones.cpp +++ b/src/forces/TruncatedLennardJones.cpp @@ -9,7 +9,8 @@ dvec3 TruncatedLennardJones::directionalForce(Particle& p1, Particle& p2) const { for (auto [diag, ppt] : p1.getNeighbours()) { - if (ppt->getId() == p2.getId()) { + auto p3 = reinterpret_cast(ppt); + if (p3->getId() == p2.getId()) { return {0, 0, 0}; } } diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index bd0d2c31..9677159b 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -174,7 +174,6 @@ void XmlReader::read(std::vector& particles, } else { mv = cubes.mv(); } - CuboidGenerator cg(corner, dimensions, cubes.h(), cubes.mass(), velocity, mv, cubes.epsilon(), cubes.sigma(), cubes.type(), twoD); @@ -225,6 +224,8 @@ void XmlReader::read(std::vector& particles, } else { mv = spheres.mv(); } + + SpheroidGenerator sg(origin, spheres.radius(), spheres.h(), spheres.mass(), velocity, spheres.epsilon(), spheres.sigma(), spheres.type(), mv, twoD); diff --git a/tests/MembraneTest.cpp b/tests/MembraneTest.cpp index be4887ed..8cf1692a 100644 --- a/tests/MembraneTest.cpp +++ b/tests/MembraneTest.cpp @@ -69,9 +69,9 @@ TEST(Membrane, LC3x3x3) { linked_cells.addParticles(particles); linked_cells.imposeInvariant(); for (auto& cell : linked_cells.getCells()) { - for (Particle& particle : cell) { + for (auto particle : cell) { SpdWrapper::get()->info("Number of neighbours {}", - particle.getNeighbours().size()); + particle->getNeighbours().size()); } } double t = 0; @@ -135,10 +135,10 @@ TEST(Membrane, LC3x3) { linked_cells.addParticles(particles); linked_cells.imposeInvariant(); for (auto& cell : linked_cells.getCells()) { - for (Particle& particle : cell) { + for (auto particle : cell) { SpdWrapper::get()->info("Number of neighbours {}", - particle.getNeighbours().size()); - for (const auto& [fst, snd] : particle.getNeighbours()) { + particle->getNeighbours().size()); + for (const auto& [fst, snd] : particle->getNeighbours()) { ASSERT_TRUE(snd); } } diff --git a/tests/WallTest.cpp b/tests/WallTest.cpp index a658dee1..739a1056 100644 --- a/tests/WallTest.cpp +++ b/tests/WallTest.cpp @@ -27,7 +27,7 @@ TEST(Wall, immovable) { LinkedCellsConfig::BoundaryType::Outflow, }}); - const Particle p({1, 1, 1}, {1, 1, 1}, 1, 1, 1, -1); + Particle p({1, 1, 1}, {1, 1, 1}, 1, 1, 1, -1); container.addParticle(p); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; @@ -35,7 +35,7 @@ TEST(Wall, immovable) { interactive_forces.push_back(std::make_unique()); std::vector> singular_forces; - singular_forces.push_back(std::make_unique(1,1)); + singular_forces.push_back(std::make_unique(1, 1)); std::vector> index_forces; From 7617d0e872bed6a3f39fe6fa60881a65a96aad22 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Mon, 27 Jan 2025 00:47:08 +0100 Subject: [PATCH 065/136] compiling, devirtualize integrator --- src/MolSim.cpp | 18 ++--- src/calc/Integrator.h | 53 --------------- src/calc/VerletIntegrator.cpp | 23 ++++--- src/calc/VerletIntegrator.h | 69 +++++++++++--------- src/defs/Generators/CuboidGenerator.cpp | 2 +- src/defs/Generators/CuboidGenerator.h | 1 - src/defs/Generators/SpheroidGenerator.cpp | 6 +- src/defs/Particle.cpp | 6 +- src/defs/Particle.h | 39 ++++++----- src/defs/Simulation.h | 2 +- src/defs/containers/LinkedCellsContainer.cpp | 30 ++++----- src/forces/IndexForce.cpp | 8 +-- src/forces/IndexForce.h | 10 +-- src/io/file/in/xml/XmlReader.cpp | 3 +- src/io/file/out/VTKWriter.cpp | 2 +- 15 files changed, 110 insertions(+), 162 deletions(-) delete mode 100644 src/calc/Integrator.h diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 2d9068c1..7386fb1b 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -22,10 +22,9 @@ #include "utils/Statistics.h" int main(const int argc, char* argv[]) { + Arguments arguments = {}; - Arguments arguments = {}; - - auto [input_file, step_size, write_checkpoint] = + auto [input_file, step_size, write_checkpoint] = CLArgumentParser::parse(argc, argv); std::vector particles; @@ -111,7 +110,7 @@ int main(const int argc, char* argv[]) { } VerletIntegrator verlet_integrator(interactive_forces, singular_forces, - index_forces, arguments.delta_t); + arguments.delta_t, index_forces); outputWriter::VTKWriter writer; std::unique_ptr thermostat; if (arguments.use_thermostat) { @@ -134,7 +133,7 @@ int main(const int argc, char* argv[]) { spdlog::stopwatch stopwatch; // TODO whats up with this? auto time_of_last_mups = start_time; // TODO breaks sometimes i think it has to do with paths? - + Statistics statistics( arguments.statistics_config.x_bins, arguments.statistics_config.y_bins, *container, @@ -147,9 +146,9 @@ int main(const int argc, char* argv[]) { for (auto [diag, ref] : p2->getNeighbours()) { auto dings = reinterpret_cast(ref); if (dings->getId() == 0) { - SpdWrapper::get()->info("Neighbour 0 from Particle 1 has reference location {}", ref); + SpdWrapper::get()->info( + "Neighbour 0 from Particle 1 has reference location {}", ref); } - } while (current_time <= arguments.t_end) { @@ -158,8 +157,9 @@ int main(const int argc, char* argv[]) { SpdWrapper::get()->info("test test"); std::cout << "ahhh" << std::endl; container->singleIterator([](Particle& p) { - SpdWrapper::get()->info("particle {} at [{}, {}, {}]", p.getId(), p.getX()[0], p.getX()[1], p.getX()[2]); - }); + SpdWrapper::get()->info("particle {} at [{}, {}, {}]", p.getId(), + p.getX()[0], p.getX()[1], p.getX()[2]); + }); } verlet_integrator.step(*container); diff --git a/src/calc/Integrator.h b/src/calc/Integrator.h deleted file mode 100644 index 9ebf0539..00000000 --- a/src/calc/Integrator.h +++ /dev/null @@ -1,53 +0,0 @@ -#pragma once -#include -#include - -#include "defs/containers/ParticleContainer.h" -#include "forces/IndexForce.h" -#include "forces/InteractiveForce.h" -#include "forces/SingularForce.h" - -/** - * @brief Interface for different types of integrators - */ -class Integrator { - protected: - std::vector> interactive_forces; - std::vector> singular_forces; - std::vector> index_forces; - double delta_t; - double current_time; - - - public: - /** - * @brief Create Integrator object - * @param interactive_forces References to the type of force applied each - * iteration - * @param singular_forces singular forces acting on single particles globally - * @param delta_t Delta time - * @param index_forces - * @note Since this is an interface, it's invalid - */ - Integrator(std::vector>& interactive_forces, - std::vector>& singular_forces, - const double delta_t, - std::vector>& index_forces) - : interactive_forces(std::move(interactive_forces)), - singular_forces(std::move(singular_forces)), - index_forces(std::move(index_forces)), - delta_t(delta_t), - current_time(0) {}; - - - /** - * @brief Virtual destructor for all Integrator inheritors - */ - virtual ~Integrator() = default; - - /** - * @brief Virtual method to advance time by one step - * @param particle_container - */ - virtual void step(ParticleContainer& particle_container) = 0; -}; diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index 9781538b..ade20379 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -3,12 +3,12 @@ // #include "VerletIntegrator.h" +#include + #include "../utils/ArrayUtils.h" -#include "debug/debug_print.h" #include "utils/SpdWrapper.h" -#include -void VerletIntegrator::step(ParticleContainer& particle_container) { +void VerletIntegrator::step(ParticleContainer& particle_container) const { // position update auto p = particle_container.getParticles()[0]; std::cout << "Particle " << p->getId() << " is at mem " << p << std::endl; @@ -16,9 +16,9 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { for (auto [diag, ref] : p2->getNeighbours()) { auto dings = reinterpret_cast(ref); if (dings->getId() == 0) { - std::cout << "Neighbour 0 from Particle 1 has reference location " << ref << " and is diag? " << diag << std::endl; + std::cout << "Neighbour 0 from Particle 1 has reference location " << ref + << " and is diag? " << diag << std::endl; } - } particle_container.singleIterator([this](Particle& p) { @@ -29,8 +29,8 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { } // ignore position update for walls dvec3 oldx = p.getX(); - const dvec3 new_x = p.getX() + delta_t * p.getV() + - (delta_t * delta_t / (2 * p.getM())) * (p.getF()); + const dvec3 new_x = p.getX() + delta_t_ * p.getV() + + (delta_t_ * delta_t_ / (2 * p.getM())) * (p.getF()); p.setX(new_x); @@ -53,17 +53,16 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { // Pull Up particle_container.singleIterator([this](Particle& p) { dvec3 f = {0, 0, 0}; - for (const auto& index_force : index_forces) { + for (const auto& index_force : index_forces_) { for (const int id : index_force->getIndeces()) { if (p.getId() == id) { // SpdWrapper::get()->info("Particle {}; -> [{}, {}, {}]", p.getId(), // f[0], f[1], f[2]); - f = f + index_force->applyForce(p, current_time); + f = f + index_force->applyForce(p, current_time_); // SpdWrapper::get()->info("Particle {} adding [{}, {}, {}]", // p.getId(), f[0], f[1], f[2]); } } - } p.addF(f); }); @@ -81,7 +80,7 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { }); // TODO DELETE - particle_container.singleIterator([this](Particle& p) { + particle_container.singleIterator([this](const Particle& p) { if (p.getId() == 874) { SpdWrapper::get()->info(" current 874 f = [{}, {}, {}]", p.getF()[0], p.getF()[1], p.getF()[2]); @@ -91,7 +90,7 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { // Gravity and or Membrane particle_container.singleIterator([this, &particle_container](Particle& p) { dvec3 f = {0, 0, 0}; - for (const auto& force : singular_forces) { + for (const auto& force : singular_forces_) { f = f + force->applyForce(p, particle_container); } diff --git a/src/calc/VerletIntegrator.h b/src/calc/VerletIntegrator.h index 7845f739..8f22d63a 100644 --- a/src/calc/VerletIntegrator.h +++ b/src/calc/VerletIntegrator.h @@ -1,48 +1,53 @@ -// -// Created by jkr on 10/18/24. -// - -#ifndef VERLET_H -#define VERLET_H #pragma once +#include +#include -#include "Integrator.h" +#include "defs/containers/ParticleContainer.h" +#include "forces/IndexForce.h" +#include "forces/InteractiveForce.h" +#include "forces/SingularForce.h" /** - * @brief Integrator using the Verlet-integration method on a particle - * container. + * @brief Interface for different types of integrators */ -class VerletIntegrator final : public Integrator { +class VerletIntegrator { + protected: + std::vector> interactive_forces_; + std::vector> singular_forces_; + std::vector> index_forces_; + double delta_t_; + double current_time_; + + public: /** - * @brief Create VerletIntegrator object - * @param interactive_forces Reference to the type of force applied each - * @param singular_forces Global forces acting on each particle as is - * @param index_forces + * @brief Create Integrator object + * @param interactive_forces References to the type of force applied each + * iteration + * @param singular_forces singular forces acting on single particles globally * @param delta_t Delta time + * @param index_forces + * @note Since this is an interface, it's invalid */ - VerletIntegrator( - std::vector>& interactive_forces, - std::vector>& singular_forces, - std::vector>& index_forces, - const double delta_t) - : Integrator(interactive_forces, singular_forces, delta_t, index_forces) { - } + VerletIntegrator(std::vector>& interactive_forces, + std::vector>& singular_forces, + const double delta_t, + std::vector>& index_forces) + : interactive_forces_(std::move(interactive_forces)), + singular_forces_(std::move(singular_forces)), + index_forces_(std::move(index_forces)), + delta_t_(delta_t), + current_time_(0) {}; + /** - * @brief Destructor + * @brief Virtual destructor for all Integrator inheritors */ - ~VerletIntegrator() override = default; + ~VerletIntegrator() = default; /** - * @brief Advance particle-system by one time-step. - * @note Update order: \n - * 1) Particle positions and boundary conditions \n - * 2) Intra particular forces \n - * 3) Particle velocities \n - * - * @param particle_container Reference to the current particle-system + * @brief Virtual method to advance time by one step + * @param particle_container */ - void step(ParticleContainer& particle_container) override; + void step(ParticleContainer& particle_container) const; }; -#endif // VERLET_H diff --git a/src/defs/Generators/CuboidGenerator.cpp b/src/defs/Generators/CuboidGenerator.cpp index 795451b5..da994af7 100644 --- a/src/defs/Generators/CuboidGenerator.cpp +++ b/src/defs/Generators/CuboidGenerator.cpp @@ -27,7 +27,7 @@ CuboidGenerator::CuboidGenerator(const dvec3 &corner, type(type), two_d(two_d) { DEBUG_PRINT_FMT("CuboidGenerator of dim {} created with parameters:", - twoD ? 2 : 3); + two_d ? 2 : 3); DEBUG_PRINT_FMT("corner: ({}, {}, {})", corner[0], corner[1], corner[2]); DEBUG_PRINT_FMT("dimensions: ({}, {}, {})", dimensions[0], dimensions[1], dimensions[2]); diff --git a/src/defs/Generators/CuboidGenerator.h b/src/defs/Generators/CuboidGenerator.h index d874e4b2..9e0643c3 100644 --- a/src/defs/Generators/CuboidGenerator.h +++ b/src/defs/Generators/CuboidGenerator.h @@ -5,7 +5,6 @@ #ifndef CUBOIDGENERATOR_H #define CUBOIDGENERATOR_H #include "ParticleGenerator.h" -#include "utils/SpdWrapper.h" /** * @brief Generates Particles to a container in the shape of a cuboid [dim1, diff --git a/src/defs/Generators/SpheroidGenerator.cpp b/src/defs/Generators/SpheroidGenerator.cpp index 6d3884ef..ba999acb 100644 --- a/src/defs/Generators/SpheroidGenerator.cpp +++ b/src/defs/Generators/SpheroidGenerator.cpp @@ -27,13 +27,13 @@ SpheroidGenerator::SpheroidGenerator(const dvec3& origin, const int radius, mv(mv), two_d(two_d) { DEBUG_PRINT_FMT("SpheroidGenerator of dim {} created with parameters:", - twoD ? 2 : 3); + two_d ? 2 : 3); DEBUG_PRINT_FMT("origin: ({}, {}, {})", origin[0], origin[1], origin[2]); DEBUG_PRINT_FMT("radius: {}", radius + 1); DEBUG_PRINT_FMT("h: {}", h); DEBUG_PRINT_FMT("m: {}", m); - DEBUG_PRINT_FMT("initialVelocity: ({}, {}, {})", initialVelocity[0], - initialVelocity[1], initialVelocity[2]); + DEBUG_PRINT_FMT("initialVelocity: ({}, {}, {})", initial_velocity[0], + initial_velocity[1], initial_velocity[2]); DEBUG_PRINT_FMT("mv: {}", mv); DEBUG_PRINT_FMT("epsilon: {}", epsilon); DEBUG_PRINT_FMT("sigma: {}", sigma); diff --git a/src/defs/Particle.cpp b/src/defs/Particle.cpp index d451b8f3..bcc11c0a 100644 --- a/src/defs/Particle.cpp +++ b/src/defs/Particle.cpp @@ -29,7 +29,7 @@ Particle::Particle(const Particle &other) { type_ = other.type_; epsilon_ = other.epsilon_; sigma_ = other.sigma_; - id_ = other.id; + id_ = other.id_; neighbours = std::move(other.neighbours); } @@ -61,7 +61,7 @@ Particle::Particle(const std::array &x_arg, type_(type_arg), epsilon_(epsilon_arg), sigma_(sigma_arg), - id(global_id_counter++) {} + id_(global_id_counter++) {} Particle::~Particle() = default; @@ -80,7 +80,7 @@ void Particle::updateForceInTime() { f_ = {0., 0., 0.}; } -int Particle::getId() const { return id; } +int Particle::getId() const { return id_; } std::string Particle::toString() const { std::stringstream stream; diff --git a/src/defs/Particle.h b/src/defs/Particle.h index 7dd03b40..c5d5522e 100644 --- a/src/defs/Particle.h +++ b/src/defs/Particle.h @@ -64,7 +64,7 @@ class Particle final { /** * unique identifier for every particle */ - int id{}; + int id_{}; /** * neighbouring cells for the membranes @@ -82,7 +82,6 @@ class Particle final { const std::array &x_arg, const std::array &v_arg, double m_arg, double epsilon, double sigma, int type = 0); - Particle(Particle &&other) noexcept; // Move constructor? cancer explicit Particle(const std::array &x_arg, const std::array &v_arg, @@ -156,15 +155,15 @@ class Particle final { Particle &operator=(const Particle &other) { if (this != &other) { - x = other.x; - v = other.v; - f = other.f; - old_f = other.old_f; - m = other.m; - type = other.type; - id = other.id; - epsilon = other.epsilon; - sigma = other.sigma; + x_ = other.x_; + v_ = other.v_; + f_ = other.f_; + old_f_ = other.old_f_; + m_ = other.m_; + type_ = other.type_; + id_ = other.id_; + epsilon_ = other.epsilon_; + sigma_ = other.sigma_; neighbours = other.neighbours; // Shallow copy of shared_ptr } return *this; @@ -173,15 +172,15 @@ class Particle final { // Move assignment operator Particle &operator=(Particle &&other) noexcept { if (this != &other) { - x = other.x; - v = other.v; - f = other.f; - old_f = other.old_f; - m = other.m; - type = other.type; - id = other.id; - epsilon = other.epsilon; - sigma = other.sigma; + x_ = other.x_; + v_ = other.v_; + f_ = other.f_; + old_f_ = other.old_f_; + m_ = other.m_; + type_ = other.type_; + id_ = other.id_; + epsilon_ = other.epsilon_; + sigma_ = other.sigma_; neighbours = std::move(other.neighbours); // Transfer ownership of shared_ptr } diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index 560ad81c..4641f766 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -99,7 +99,7 @@ struct SphereoidGeneratorConfig { const int radius{}; double h{}; double m{}; - const dvec3 initial_velocity; + const dvec3 initial_velocity{}; double epsilon{}; double sigma{}; const int type{}; diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 86b5571d..b99f02bd 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -59,7 +59,7 @@ LinkedCellsContainer::LinkedCellsContainer( this->boundary_config_ = linked_cells_config.boundary_config; - DEBUG_PRINT_FMT("Num Cells: {}", cells.size()); + DEBUG_PRINT_FMT("Num Cells: {}", cells_.size()); halo_direction_cells_ = {}; boundary_direction_cells_ = {}; @@ -110,7 +110,7 @@ void LinkedCellsContainer::addParticle(Particle &p) { exit(1); } particles_.push_back(p); - cells[index].push_back(&particles_.back()); + cells_[index].push_back(&particles_.back()); this->particle_count_++; @@ -225,7 +225,7 @@ void LinkedCellsContainer::imposeInvariant() { } default: { DEBUG_PRINT_FMT("BoundaryType {} for dimension {} unknown", - static_cast(boundaries[dimension]), dimension); + static_cast(boundaries_[dimension]), dimension); break; } } @@ -275,10 +275,10 @@ void LinkedCellsContainer::pairIterator( if (cell_particles.empty()) continue; - ivec3 cellCoordinate = cellIndexToCoord(cell_index); + ivec3 cell_coordinate = cellIndexToCoord(cell_index); DEBUG_PRINT_FMT("cell index: {}; coord = ({}, {}, {}); halo? = {}", - cellIndex, cellCoordinate[0], cellCoordinate[1], - cellCoordinate[2], isHalo(cellIndex)) + cell_index, cell_coordinate[0], cell_coordinate[1], + cell_coordinate[2], isHalo(cell_index)) // iterate over particles inside cell for (std::size_t i = 0; i < cell_particles.size(); ++i) { @@ -301,13 +301,13 @@ void LinkedCellsContainer::pairIterator( // iterate over neighbouring particles for (auto &offset : offsets) { // compute neighbourIndex and check if it is valid - const ivec3 neighbour_coord = {cellCoordinate[0] + offset[0], - cellCoordinate[1] + offset[1], - cellCoordinate[2] + offset[2]}; + const ivec3 neighbour_coord = {cell_coordinate[0] + offset[0], + cell_coordinate[1] + offset[1], + cell_coordinate[2] + offset[2]}; if (!isValidCellCoordinate(neighbour_coord)) { - DEBUG_PRINT_FMT("Invalid coord: ({}, {}, {})", neighbourCoord[0], - neighbourCoord[1], neighbourCoord[2]) + DEBUG_PRINT_FMT("Invalid coord: ({}, {}, {})", neighbour_coord[0], + neighbour_coord[1], neighbour_coord[2]) continue; } @@ -315,11 +315,11 @@ void LinkedCellsContainer::pairIterator( DEBUG_PRINT_FMT( "Checking cell i={}; c=({}, {}, {}) for pairs (offset = ({}, {}, " "{}))", - neighbourIndex, neighbourCoord[0], neighbourCoord[1], - neighbourCoord[2], offset[0], offset[1], offset[2]); + neighbour_index, neighbour_coord[0], neighbour_coord[1], + neighbour_coord[2], offset[0], offset[1], offset[2]); // go over all pairs with neighbour particles - std::vector &neighbour_particles = cells_[neighbourIndex]; + std::vector &neighbour_particles = cells_[neighbour_index]; if (neighbour_particles.empty()) continue; for (auto &cell_particle : cell_particles) { @@ -755,7 +755,7 @@ void LinkedCellsContainer::setNeighbourReferences() { for (Particle* p2 : getParticles()) { for (auto [diag, ref] : p->getNeighbours()) { - Particle* new_p = reinterpret_cast(ref); + auto* new_p = reinterpret_cast(ref); if (p2->getId() == new_p->getId()) { size_t* pointer = (size_t*) p2; diff --git a/src/forces/IndexForce.cpp b/src/forces/IndexForce.cpp index 97b62261..1b06fdbb 100644 --- a/src/forces/IndexForce.cpp +++ b/src/forces/IndexForce.cpp @@ -8,10 +8,10 @@ // TODO: time // Disgusting O(n * k * l) search -dvec3 IndexForce::applyForce(Particle &p, double sim_time) const { - InfoVec("Force vals", force_values); - if (sim_time < time) { - return force_values; +dvec3 IndexForce::applyForce(Particle &p, const double sim_time) const { + InfoVec("Force vals", force_values_); + if (sim_time < time_) { + return force_values_; } return {0.0, 0.0, 0.0}; diff --git a/src/forces/IndexForce.h b/src/forces/IndexForce.h index 48b6d7c1..862e980b 100644 --- a/src/forces/IndexForce.h +++ b/src/forces/IndexForce.h @@ -10,19 +10,19 @@ #include "defs/containers/ParticleContainer.h" class IndexForce { - std::vector indeces{}; - double time{}; - dvec3 force_values{}; + std::vector indeces_{}; + double time_{}; + dvec3 force_values_{}; public: explicit IndexForce(const std::vector& ids, const double time, const dvec3& force_values) - : indeces(ids), time(time), force_values(force_values) {} + : indeces_(ids), time_(time), force_values_(force_values) {} IndexForce() = default; dvec3 applyForce(Particle& p, double sim_time) const; - [[nodiscard]] std::vector getIndeces() const { return indeces; } + [[nodiscard]] std::vector getIndeces() const { return indeces_; } }; #endif // INDEXFORCE_H diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 05a2a39c..9d0ab573 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -204,7 +204,7 @@ void XmlReader::read(std::vector& particles, double mv; if (config->thermostat().present() && velocity == dvec3{0.0, 0.0, 0.0}) { - mv = std::sqrt(simulation_parameters.thermostat_config.T_init / + mv = std::sqrt(simulation_parameters.thermostat_config.t_init / membranes.mass()); } else { mv = membranes.mv(); @@ -234,7 +234,6 @@ void XmlReader::read(std::vector& particles, mv = spheres.mv(); } - SpheroidGenerator sg(origin, spheres.radius(), spheres.h(), spheres.mass(), velocity, spheres.epsilon(), spheres.sigma(), spheres.type(), mv, twoD); diff --git a/src/io/file/out/VTKWriter.cpp b/src/io/file/out/VTKWriter.cpp index d1bd0675..ae06ab53 100644 --- a/src/io/file/out/VTKWriter.cpp +++ b/src/io/file/out/VTKWriter.cpp @@ -65,7 +65,7 @@ void VTKWriter::writeFile(const std::string &filename, int iteration) const { void VTKWriter::plotParticle(const Particle &p) const { #ifdef DEBUG - if (vtkFile->UnstructuredGrid().present()) { + if (vtk_file_->UnstructuredGrid().present()) { // DEBUG_PRINT("UnstructuredGrid is present"); } else { DEBUG_PRINT("No UnstructuredGrid present"); From 26e13b7046b1545501e696a16198148c75532a24 Mon Sep 17 00:00:00 2001 From: Michael Carnuth <115880829+Michael-Carnuth@users.noreply.github.com> Date: Mon, 27 Jan 2025 02:09:03 +0100 Subject: [PATCH 066/136] added interactive force parallization --- CMakeLists.txt | 2 +- src/CMakeLists.txt | 8 ++ src/MolSim.cpp | 4 +- src/calc/VerletIntegrator.cpp | 15 +-- src/calc/VerletIntegrator.h | 6 +- src/defs/containers/DirectSumContainer.h | 8 ++ src/defs/containers/LinkedCellsContainer.cpp | 121 ++++++++++++++++++- src/defs/containers/LinkedCellsContainer.h | 14 +++ src/defs/containers/ParticleContainer.h | 17 +++ src/forces/HarmonicForce.cpp | 2 +- src/forces/HarmonicForce.h | 2 +- src/forces/SingularForce.h | 4 +- src/forces/SingularGravity.cpp | 2 +- src/forces/SingularGravity.h | 2 +- 14 files changed, 185 insertions(+), 22 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index e43ffb79..c5a20777 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -9,7 +9,7 @@ set(CMAKE_CXX_STANDARD 17) set(CMAKE_CXX_STANDARD_REQUIRED ON) set(CMAKE_CXX_EXTENSIONS OFF) -add_compile_options(-O3 -ffast-math -march=native -std=c++17 -Wno-deprecated-declarations) +add_compile_options(-O3 -ffast-math -march=native -std=c++17 -Wno-deprecated-declarations -fopenmp) list(APPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") include(googletest) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 3ff18f84..a7da4d56 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -73,3 +73,11 @@ target_compile_options(MolSimLib $<$:-w3 -wd383,981,1418,1572,2259> ) +# TODO make nicer +find_package(OpenMP REQUIRED) + +if (OpenMP_CXX_FOUND) + target_link_libraries(MolSimLib PUBLIC OpenMP::OpenMP_CXX) +endif () + + diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 7386fb1b..1e2f2be8 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -133,14 +133,14 @@ int main(const int argc, char* argv[]) { spdlog::stopwatch stopwatch; // TODO whats up with this? auto time_of_last_mups = start_time; // TODO breaks sometimes i think it has to do with paths? - +/* Statistics statistics( arguments.statistics_config.x_bins, arguments.statistics_config.y_bins, *container, output_directory + "/" + arguments.statistics_config.density_output_location, output_directory + "/" + - arguments.statistics_config.velocity_output_location); + arguments.statistics_config.velocity_output_location);*/ #endif auto p2 = container->getParticles()[1]; for (auto [diag, ref] : p2->getNeighbours()) { diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index ade20379..d4a0f2d0 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -70,17 +70,10 @@ void VerletIntegrator::step(ParticleContainer& particle_container) const { SpdWrapper::get()->info("----------------- Iteration done"); // Lennard Jones (or truncated) - particle_container.pairIterator([this](Particle& p1, Particle& p2) { - dvec3 f12 = {0.0, 0.0, 0.0}; - for (const auto& force : interactive_forces_) { - f12 = f12 + force->directionalForce(p1, p2); - } - p1.addF(f12); - p2.subF(f12); - }); + particle_container.computeInteractiveForces(interactive_forces_); // TODO DELETE - particle_container.singleIterator([this](const Particle& p) { + particle_container.singleIterator([](const Particle& p) { if (p.getId() == 874) { SpdWrapper::get()->info(" current 874 f = [{}, {}, {}]", p.getF()[0], p.getF()[1], p.getF()[2]); @@ -88,10 +81,10 @@ void VerletIntegrator::step(ParticleContainer& particle_container) const { }); // Gravity and or Membrane - particle_container.singleIterator([this, &particle_container](Particle& p) { + particle_container.singleIterator([this](Particle& p) { dvec3 f = {0, 0, 0}; for (const auto& force : singular_forces_) { - f = f + force->applyForce(p, particle_container); + f = f + force->applyForce(p); } if (p.getId() == 874) { diff --git a/src/calc/VerletIntegrator.h b/src/calc/VerletIntegrator.h index 8f22d63a..0f33cb53 100644 --- a/src/calc/VerletIntegrator.h +++ b/src/calc/VerletIntegrator.h @@ -1,8 +1,11 @@ #pragma once + +#ifndef VERLETINTEGRATOR_H +#define VERLETINTEGRATOR_H + #include #include -#include "defs/containers/ParticleContainer.h" #include "forces/IndexForce.h" #include "forces/InteractiveForce.h" #include "forces/SingularForce.h" @@ -51,3 +54,4 @@ class VerletIntegrator { */ void step(ParticleContainer& particle_container) const; }; +#endif \ No newline at end of file diff --git a/src/defs/containers/DirectSumContainer.h b/src/defs/containers/DirectSumContainer.h index 157eff88..907f5a80 100644 --- a/src/defs/containers/DirectSumContainer.h +++ b/src/defs/containers/DirectSumContainer.h @@ -87,6 +87,14 @@ class DirectSumContainer final : public ParticleContainer { void pairIterator( const std::function& f) override; + //TODO: implement? + void computeInteractiveForces( + const std::vector>& interactive_forces) override {} + + //TODO: implement? + void computeSingularForces(const std::vector>& + singular_forces) override {} + double getKineticEnergy() override; size_t getParticleCount() override { return particles_.size(); } diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index b99f02bd..b01a68a1 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -9,7 +9,7 @@ #include #include #include - +#include #include "debug/debug_print.h" #include "defs/Particle.h" @@ -243,6 +243,7 @@ void LinkedCellsContainer::setIndexForce(const IndexForce &index_force) { this->index_force = index_force; } +//TODO: this is now unused => could be removed, are we allowed to? I guess void LinkedCellsContainer::pairIterator( const std::function &f) { // - as x, y, z are all increasing offsets point to all neighbours in @@ -364,6 +365,124 @@ void LinkedCellsContainer::haloIterator( } } +void LinkedCellsContainer::computeInteractiveForces( + const std::vector> &interactive_forces) { + //parallelization type 1: Force buffers + + //TODO: dont necessarily require OPENMP +//#ifdef _OPENMP + //original c18 scheme to implement newton3 + const std::array offsets = {{ + // 9 x facing + {{1, -1, -1}}, + {{1, -1, 0}}, + {{1, -1, 1}}, + {{1, 0, -1}}, + {{1, 0, 0}}, + {{1, 0, 1}}, + {{1, 1, -1}}, + {{1, 1, 0}}, + {{1, 1, 1}}, + // 3 y + {{0, 1, -1}}, + {{0, 1, 0}}, + {{0, 1, 1}}, + // last z + {{0, 0, 1}}, +}}; + + int num_threads = omp_get_max_threads(); + std::vector> force_buffers(num_threads, std::vector(particle_count_, {0, 0, 0})); + + #pragma omp parallel for schedule(dynamic) + for (std::size_t cell_index = 0; cell_index < cells_.size(); cell_index++) { + std::vector &cell_particles = cells_[cell_index]; + if (cell_particles.empty()) continue; + + int thread_id = omp_get_thread_num(); + std::vector& force_buffer = force_buffers[thread_id]; + + ivec3 cell_coordinate = cellIndexToCoord(cell_index); + DEBUG_PRINT_FMT("cell index: {}; coord = ({}, {}, {}); halo? = {}", + cell_index, cell_coordinate[0], cell_coordinate[1], + cell_coordinate[2], isHalo(cell_index)) + + // iterate over particles inside cell + for (std::size_t i = 0; i < cell_particles.size(); ++i) { + for (std::size_t j = i + 1; j < cell_particles.size(); ++j) { + const dvec3 p = cell_particles[i]->getX(); + const dvec3 q = cell_particles[j]->getX(); + if (dvec3 d = {p[0] - q[0], p[1] - q[1], p[2] - q[2]}; + d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff_ * cutoff_) + continue; + + dvec3 f12 = {0, 0, 0}; + for (auto &force : interactive_forces) { + f12 = f12 + force->directionalForce(*cell_particles[i], *cell_particles[j]); + } + + force_buffer[cell_particles[i]->getId()] = force_buffer[cell_particles[i]->getId()] + f12; + force_buffer[cell_particles[j]->getId()] = force_buffer[cell_particles[j]->getId()] - f12; + + } + } + + // iterate over neighbouring particles + for (auto &offset : offsets) { + // compute neighbourIndex and check if it is valid + const ivec3 neighbour_coord = {cell_coordinate[0] + offset[0], + cell_coordinate[1] + offset[1], + cell_coordinate[2] + offset[2]}; + + if (!isValidCellCoordinate(neighbour_coord)) { + DEBUG_PRINT_FMT("Invalid coord: ({}, {}, {})", neighbour_coord[0], + neighbour_coord[1], neighbour_coord[2]) + continue; + } + + const size_t neighbour_index = cellCoordToIndex(neighbour_coord); + DEBUG_PRINT_FMT( + "Checking cell i={}; c=({}, {}, {}) for pairs (offset = ({}, {}, " + "{}))", + neighbour_index, neighbour_coord[0], neighbour_coord[1], + neighbour_coord[2], offset[0], offset[1], offset[2]); + + // go over all pairs with neighbour particles + std::vector &neighbour_particles = cells_[neighbour_index]; + if (neighbour_particles.empty()) continue; + + for (auto &cell_particle : cell_particles) { + for (auto &neighbour_particle : neighbour_particles) { + auto p = cell_particle->getX(); + auto q = neighbour_particle->getX(); + + if (dvec3 d = {p[0] - q[0], p[1] - q[1], p[2] - q[2]}; + d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff_ * cutoff_) + continue; + + dvec3 f12 = {0, 0, 0}; + for (auto &force : interactive_forces) { + f12 = f12 + force->directionalForce(*cell_particle, *neighbour_particle); + } + + force_buffer[cell_particle->getId()] = force_buffer[cell_particle->getId()] + f12; + force_buffer[neighbour_particle->getId()] = force_buffer[neighbour_particle->getId()] - f12; + + } + } + } + + } + +//#endif +} + +void LinkedCellsContainer::computeSingularForces( + const std::vector> &singular_forces) { + +} + + inline std::size_t LinkedCellsContainer::dvec3ToCellIndex( const dvec3 &position) const { const std::array cell_coords = { diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index 986aa985..1b041382 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -7,6 +7,7 @@ #include "defs/Simulation.h" #include "defs/containers/ParticleContainer.h" #include "forces/IndexForce.h" +#include "forces/InteractiveForce.h" /** * @brief a particle container with linked cells @@ -256,6 +257,19 @@ class LinkedCellsContainer final : public ParticleContainer { */ void haloIterator(const std::function& f); + /** + * @brief Compute interactive forces + */ + void computeInteractiveForces( + const std::vector>& interactive_forces) override; + + /** + * @brief Compute singular forces + */ + void computeSingularForces(const std::vector>& + singular_forces) override; + + /** * @brief Get the amount of cells in each dimension * @return ivec3 of cells in each dimension diff --git a/src/defs/containers/ParticleContainer.h b/src/defs/containers/ParticleContainer.h index 9b43eff9..2b8762a8 100644 --- a/src/defs/containers/ParticleContainer.h +++ b/src/defs/containers/ParticleContainer.h @@ -8,6 +8,8 @@ #include #include "defs/Particle.h" +#include "forces/InteractiveForce.h" +#include "forces/SingularForce.h" /** * @brief Interface for an object storing particles while providing single and @@ -72,6 +74,21 @@ class ParticleContainer { virtual void pairIterator( const std::function& f) = 0; + + /** + * @brief Compute interactive forces + */ + virtual void computeInteractiveForces( + const std::vector>& + interactive_forces) = 0; + + /** + * @brief Compute singular forces + */ + virtual void computeSingularForces( + const std::vector>& singular_forces) = 0; + + virtual double getKineticEnergy() = 0; virtual void incrementTime() { this->current_time++; } diff --git a/src/forces/HarmonicForce.cpp b/src/forces/HarmonicForce.cpp index d74a67f3..50b7297e 100644 --- a/src/forces/HarmonicForce.cpp +++ b/src/forces/HarmonicForce.cpp @@ -8,7 +8,7 @@ #include "utils/ArrayUtils.h" #include "utils/SpdWrapper.h" -dvec3 HarmonicForce::applyForce(const Particle& p, ParticleContainer& container) const { +dvec3 HarmonicForce::applyForce(const Particle& p) const { // SpdWrapper::get()->info( //"HarmonicForce::applyForce() with k : {} and r_0 : {}", k, r_0); dvec3 force_acc = {0.0, 0.0, 0.0}; diff --git a/src/forces/HarmonicForce.h b/src/forces/HarmonicForce.h index b65a0eed..1b42877f 100644 --- a/src/forces/HarmonicForce.h +++ b/src/forces/HarmonicForce.h @@ -19,7 +19,7 @@ class HarmonicForce final : public SingularForce { sr_0 = std::sqrt(2) * r_0; } - [[nodiscard]] dvec3 applyForce(const Particle& p, ParticleContainer& container) const override; + [[nodiscard]] dvec3 applyForce(const Particle& p) const override; }; #endif // HARMONICFORCE_H diff --git a/src/forces/SingularForce.h b/src/forces/SingularForce.h index 58dc435e..2605fb48 100644 --- a/src/forces/SingularForce.h +++ b/src/forces/SingularForce.h @@ -5,7 +5,7 @@ #define SINGULARFORCE_H #pragma once #include "defs/Particle.h" -#include "defs/containers/ParticleContainer.h" + /** * @brief instance of forces that are global and not an interaction force */ @@ -19,6 +19,6 @@ class SingularForce { * @param p the particle to be operated on * @return the force vector on the particle p */ - [[nodiscard]] virtual dvec3 applyForce(const Particle& p, ParticleContainer& container) const = 0; + [[nodiscard]] virtual dvec3 applyForce(const Particle& p) const = 0; }; #endif // SINGULARFORCE_H diff --git a/src/forces/SingularGravity.cpp b/src/forces/SingularGravity.cpp index 67caca9f..e03fdf94 100644 --- a/src/forces/SingularGravity.cpp +++ b/src/forces/SingularGravity.cpp @@ -6,7 +6,7 @@ SingularGravity::SingularGravity(const double g, const int axis) : g_(g), axis_(axis) {}; -dvec3 SingularGravity::applyForce(const Particle& p, ParticleContainer& container) const { +dvec3 SingularGravity::applyForce(const Particle& p) const { dvec3 force{0.0, 0.0, 0.0}; force[axis_] = g_ * p.getM(); return force; diff --git a/src/forces/SingularGravity.h b/src/forces/SingularGravity.h index 51e11111..12ed40a9 100644 --- a/src/forces/SingularGravity.h +++ b/src/forces/SingularGravity.h @@ -31,7 +31,7 @@ class SingularGravity final : public SingularForce { * @param p the particle to act on * @return the force to be added to the particles force */ - [[nodiscard]] dvec3 applyForce(const Particle &p, ParticleContainer& container) const override; + [[nodiscard]] dvec3 applyForce(const Particle &p) const override; }; #endif // SINGULARGRAVITY_H From 101b0edb2ae914f33658098c544a1ff730af85ac Mon Sep 17 00:00:00 2001 From: Michael Carnuth <115880829+Michael-Carnuth@users.noreply.github.com> Date: Mon, 27 Jan 2025 02:17:02 +0100 Subject: [PATCH 067/136] ??? --- src/defs/containers/LinkedCellsContainer.cpp | 17 +++++++++++++---- 1 file changed, 13 insertions(+), 4 deletions(-) diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index b01a68a1..352d702c 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -365,12 +365,11 @@ void LinkedCellsContainer::haloIterator( } } -void LinkedCellsContainer::computeInteractiveForces( - const std::vector> &interactive_forces) { +void LinkedCellsContainer::computeInteractiveForces(const std::vector> &interactive_forces) { //parallelization type 1: Force buffers //TODO: dont necessarily require OPENMP -//#ifdef _OPENMP + //#ifdef _OPENMP //original c18 scheme to implement newton3 const std::array offsets = {{ // 9 x facing @@ -389,7 +388,7 @@ void LinkedCellsContainer::computeInteractiveForces( {{0, 1, 1}}, // last z {{0, 0, 1}}, -}}; + }}; int num_threads = omp_get_max_threads(); std::vector> force_buffers(num_threads, std::vector(particle_count_, {0, 0, 0})); @@ -471,7 +470,17 @@ void LinkedCellsContainer::computeInteractiveForces( } } } + } + +#pragma omp barrier + for (size_t i = 1; i < num_threads; i++) { + for (size_t j = 0; j < particle_count_; j++) { + force_buffers[0][j] = force_buffers[i][j]; + } + } + for (size_t i = 0; i < particle_count_; i++) { + particles_[i].setF(force_buffers[0][i]); } //#endif From 818e20849e3e4bb588f05100f121206618fb3d83 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Mon, 27 Jan 2025 03:09:54 +0100 Subject: [PATCH 068/136] cleaning, time for index force (move after containers are done) and revert RepulsiveLennardJones --- src/MolSim.cpp | 14 ++++---- src/calc/VerletIntegrator.cpp | 54 +++------------------------- src/calc/VerletIntegrator.h | 18 ++++++---- src/forces/HarmonicForce.cpp | 27 +++----------- src/forces/HarmonicForce.h | 12 +++---- src/forces/IndexForce.cpp | 4 ++- src/forces/SingularForce.h | 2 +- src/forces/SingularGravity.cpp | 3 +- src/forces/SingularGravity.h | 2 +- src/forces/TruncatedLennardJones.cpp | 4 +-- 10 files changed, 41 insertions(+), 99 deletions(-) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 7386fb1b..10c3580d 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -96,13 +96,11 @@ int main(const int argc, char* argv[]) { for (auto config : arguments.singular_force_types) { if (std::holds_alternative(config)) { - const auto& [g, a] = std::get(config); - singular_forces.push_back( - std::move(std::make_unique(g, a))); + const auto& [g, axis] = std::get(config); + singular_forces.push_back(std::make_unique(g, axis)); } else if (std::holds_alternative(config)) { const auto& [r, k] = std::get(config); - singular_forces.push_back( - std::move(std::make_unique(k, r))); + singular_forces.push_back(std::make_unique(k, r)); } else { SpdWrapper::get()->error("Unrecognized singular force"); @@ -133,14 +131,14 @@ int main(const int argc, char* argv[]) { spdlog::stopwatch stopwatch; // TODO whats up with this? auto time_of_last_mups = start_time; // TODO breaks sometimes i think it has to do with paths? - + /* Statistics statistics( arguments.statistics_config.x_bins, arguments.statistics_config.y_bins, *container, output_directory + "/" + arguments.statistics_config.density_output_location, output_directory + "/" + - arguments.statistics_config.velocity_output_location); + arguments.statistics_config.velocity_output_location);*/ #endif auto p2 = container->getParticles()[1]; for (auto [diag, ref] : p2->getNeighbours()) { @@ -260,7 +258,7 @@ int main(const int argc, char* argv[]) { #endif iteration++; current_time = arguments.delta_t * iteration; - SpdWrapper::get()->info("Iteration {}", iteration); + // SpdWrapper::get()->info("Iteration {}", iteration); } // Writes the finished simulations particle state into a checkpoint file diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index ade20379..fe9a93aa 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -8,39 +8,15 @@ #include "../utils/ArrayUtils.h" #include "utils/SpdWrapper.h" -void VerletIntegrator::step(ParticleContainer& particle_container) const { - // position update - auto p = particle_container.getParticles()[0]; - std::cout << "Particle " << p->getId() << " is at mem " << p << std::endl; - auto p2 = particle_container.getParticles()[1]; - for (auto [diag, ref] : p2->getNeighbours()) { - auto dings = reinterpret_cast(ref); - if (dings->getId() == 0) { - std::cout << "Neighbour 0 from Particle 1 has reference location " << ref - << " and is diag? " << diag << std::endl; - } - } - +void VerletIntegrator::step(ParticleContainer& particle_container) { particle_container.singleIterator([this](Particle& p) { if (p.getType() < 0) { - SpdWrapper::get()->error("Particle {} has -1 type ", p.getId()); - return; } // ignore position update for walls - - dvec3 oldx = p.getX(); const dvec3 new_x = p.getX() + delta_t_ * p.getV() + (delta_t_ * delta_t_ / (2 * p.getM())) * (p.getF()); p.setX(new_x); - - if (p.getId() == 874) { - dvec3 deltapos = new_x - oldx; - SpdWrapper::get()->info("874 moved to [{}, {}, {}]", deltapos[0], - deltapos[1], deltapos[2]); - SpdWrapper::get()->info(" with f = [{}, {}, {}]", p.getF()[0], - p.getF()[1], p.getF()[2]); - } }); // reset @@ -56,19 +32,13 @@ void VerletIntegrator::step(ParticleContainer& particle_container) const { for (const auto& index_force : index_forces_) { for (const int id : index_force->getIndeces()) { if (p.getId() == id) { - // SpdWrapper::get()->info("Particle {}; -> [{}, {}, {}]", p.getId(), - // f[0], f[1], f[2]); f = f + index_force->applyForce(p, current_time_); - // SpdWrapper::get()->info("Particle {} adding [{}, {}, {}]", - // p.getId(), f[0], f[1], f[2]); } } } p.addF(f); }); - SpdWrapper::get()->info("----------------- Iteration done"); - // Lennard Jones (or truncated) particle_container.pairIterator([this](Particle& p1, Particle& p2) { dvec3 f12 = {0.0, 0.0, 0.0}; @@ -79,24 +49,11 @@ void VerletIntegrator::step(ParticleContainer& particle_container) const { p2.subF(f12); }); - // TODO DELETE - particle_container.singleIterator([this](const Particle& p) { - if (p.getId() == 874) { - SpdWrapper::get()->info(" current 874 f = [{}, {}, {}]", p.getF()[0], - p.getF()[1], p.getF()[2]); - } - }); - // Gravity and or Membrane - particle_container.singleIterator([this, &particle_container](Particle& p) { + particle_container.singleIterator([this](Particle& p) { dvec3 f = {0, 0, 0}; for (const auto& force : singular_forces_) { - f = f + force->applyForce(p, particle_container); - } - - if (p.getId() == 874) { - SpdWrapper::get()->info("874 membrane force: [{}, {}, {}]", f[0], f[1], - f[2]); + f = f + force->applyForce(p); } p.addF(f); }); @@ -104,7 +61,6 @@ void VerletIntegrator::step(ParticleContainer& particle_container) const { // Velocity Update particle_container.singleIterator([this](Particle& p) { if (p.getType() < 0) { - SpdWrapper::get()->error("Particle {} has -1 type ", p.getId()); return; // ignore velocity update for walls, theoretically } @@ -113,6 +69,6 @@ void VerletIntegrator::step(ParticleContainer& particle_container) const { p.setV(new_v); }); - // TODO: remove - particle_container.incrementTime(); + // TODO: move to container (specify const again) + incrementTime(); } diff --git a/src/calc/VerletIntegrator.h b/src/calc/VerletIntegrator.h index 8f22d63a..88232caa 100644 --- a/src/calc/VerletIntegrator.h +++ b/src/calc/VerletIntegrator.h @@ -18,7 +18,6 @@ class VerletIntegrator { double delta_t_; double current_time_; - public: /** * @brief Create Integrator object @@ -29,17 +28,17 @@ class VerletIntegrator { * @param index_forces * @note Since this is an interface, it's invalid */ - VerletIntegrator(std::vector>& interactive_forces, - std::vector>& singular_forces, - const double delta_t, - std::vector>& index_forces) + VerletIntegrator( + std::vector>& interactive_forces, + std::vector>& singular_forces, + const double delta_t, + std::vector>& index_forces) : interactive_forces_(std::move(interactive_forces)), singular_forces_(std::move(singular_forces)), index_forces_(std::move(index_forces)), delta_t_(delta_t), current_time_(0) {}; - /** * @brief Virtual destructor for all Integrator inheritors */ @@ -49,5 +48,10 @@ class VerletIntegrator { * @brief Virtual method to advance time by one step * @param particle_container */ - void step(ParticleContainer& particle_container) const; + void step(ParticleContainer& particle_container); + + /** + * @brief increments the current simulation time by delta_t_ + */ + void incrementTime() { current_time_ += delta_t_; } }; diff --git a/src/forces/HarmonicForce.cpp b/src/forces/HarmonicForce.cpp index d74a67f3..d0b0d331 100644 --- a/src/forces/HarmonicForce.cpp +++ b/src/forces/HarmonicForce.cpp @@ -8,34 +8,16 @@ #include "utils/ArrayUtils.h" #include "utils/SpdWrapper.h" -dvec3 HarmonicForce::applyForce(const Particle& p, ParticleContainer& container) const { - // SpdWrapper::get()->info( - //"HarmonicForce::applyForce() with k : {} and r_0 : {}", k, r_0); +dvec3 HarmonicForce::applyForce(const Particle& p) const { dvec3 force_acc = {0.0, 0.0, 0.0}; for (auto [is_diagonal, particle_ptr] : p.getNeighbours()) { - //const auto particle = particle_ptr; - // SpdWrapper::get()->info( - // "Harmonic force between Particle {} and {} neighbour particle {}", - /// p.getId(), is_diagonal ? "diagonal" : "non-diagonal", - // particle->getId()); - // int id = particle_ptr->getId(); - // dvec3 p2_real_x = {0.0, 0.0, 0.0}; - // for (auto particle : container.getParticles()) { - // if (particle->getId() == id) { - // p2_real_x = p2_real_x + particle->getX(); - // } - // } - auto* p2 = reinterpret_cast(particle_ptr); - auto p2_real_x = p2->getX(); dvec3 rv = p2->getX() - p.getX(); - const double r = ArrayUtils::L2Norm(rv); - // SpdWrapper::get()->info("With distance {}", r); - dvec3 f = (k * (r - (is_diagonal ? sr_0 : r_0))) * ((1.0 / r) * rv); - // InfoVec("---", f); + dvec3 f = (k_ * (r - (is_diagonal ? sr_0_ : r_0_))) * ((1.0 / r) * rv); force_acc = force_acc + f; - + } +#if 0 if (p.getId() == 874) { SpdWrapper::get()->info("\t874 membrane from {}: [{}, {}, {}]", p2->getId(), f[0], f[1], f[2]); @@ -63,5 +45,6 @@ dvec3 HarmonicForce::applyForce(const Particle& p, ParticleContainer& container) } } // InfoVec("", force_acc); +#endif return force_acc; } diff --git a/src/forces/HarmonicForce.h b/src/forces/HarmonicForce.h index b65a0eed..dc60b975 100644 --- a/src/forces/HarmonicForce.h +++ b/src/forces/HarmonicForce.h @@ -10,16 +10,16 @@ class HarmonicForce final : public SingularForce { private: - int k{}; - double r_0{}; - double sr_0{}; + int k_{}; + double r_0_{}; + double sr_0_{}; public: - explicit HarmonicForce(const double k, const double r_0) : k(k), r_0(r_0) { - sr_0 = std::sqrt(2) * r_0; + explicit HarmonicForce(const int k, const double r_0) : k_(k), r_0_(r_0) { + sr_0_ = std::sqrt(2) * r_0; } - [[nodiscard]] dvec3 applyForce(const Particle& p, ParticleContainer& container) const override; + [[nodiscard]] dvec3 applyForce(const Particle& p) const override; }; #endif // HARMONICFORCE_H diff --git a/src/forces/IndexForce.cpp b/src/forces/IndexForce.cpp index 1b06fdbb..7e8cd983 100644 --- a/src/forces/IndexForce.cpp +++ b/src/forces/IndexForce.cpp @@ -5,12 +5,14 @@ #include "IndexForce.h" #include "debug/debug_print.h" +#include "iostream" // TODO: time // Disgusting O(n * k * l) search dvec3 IndexForce::applyForce(Particle &p, const double sim_time) const { - InfoVec("Force vals", force_values_); + // InfoVec("Force vals", force_values_); if (sim_time < time_) { + std::cout << "INdex force at time " << sim_time << "\n"; return force_values_; } diff --git a/src/forces/SingularForce.h b/src/forces/SingularForce.h index 58dc435e..428b44b5 100644 --- a/src/forces/SingularForce.h +++ b/src/forces/SingularForce.h @@ -19,6 +19,6 @@ class SingularForce { * @param p the particle to be operated on * @return the force vector on the particle p */ - [[nodiscard]] virtual dvec3 applyForce(const Particle& p, ParticleContainer& container) const = 0; + [[nodiscard]] virtual dvec3 applyForce(const Particle& p) const = 0; }; #endif // SINGULARFORCE_H diff --git a/src/forces/SingularGravity.cpp b/src/forces/SingularGravity.cpp index 67caca9f..b24775d7 100644 --- a/src/forces/SingularGravity.cpp +++ b/src/forces/SingularGravity.cpp @@ -6,9 +6,8 @@ SingularGravity::SingularGravity(const double g, const int axis) : g_(g), axis_(axis) {}; -dvec3 SingularGravity::applyForce(const Particle& p, ParticleContainer& container) const { +dvec3 SingularGravity::applyForce(const Particle& p) const { dvec3 force{0.0, 0.0, 0.0}; force[axis_] = g_ * p.getM(); return force; - } \ No newline at end of file diff --git a/src/forces/SingularGravity.h b/src/forces/SingularGravity.h index 51e11111..12ed40a9 100644 --- a/src/forces/SingularGravity.h +++ b/src/forces/SingularGravity.h @@ -31,7 +31,7 @@ class SingularGravity final : public SingularForce { * @param p the particle to act on * @return the force to be added to the particles force */ - [[nodiscard]] dvec3 applyForce(const Particle &p, ParticleContainer& container) const override; + [[nodiscard]] dvec3 applyForce(const Particle &p) const override; }; #endif // SINGULARGRAVITY_H diff --git a/src/forces/TruncatedLennardJones.cpp b/src/forces/TruncatedLennardJones.cpp index 0c4d0f9d..fd34bad9 100644 --- a/src/forces/TruncatedLennardJones.cpp +++ b/src/forces/TruncatedLennardJones.cpp @@ -8,12 +8,12 @@ dvec3 TruncatedLennardJones::directionalForce(Particle& p1, Particle& p2) const { - for (auto [diag, ppt] : p1.getNeighbours()) { + /*for (auto [diag, ppt] : p1.getNeighbours()) { auto p3 = reinterpret_cast(ppt); if (p3->getId() == p2.getId()) { return {0, 0, 0}; } - } + }*/ const dvec3 rv = p2.getX() - p1.getX(); const double r = ArrayUtils::L2Norm(rv); const double sigma = (p1.getSigma() + p2.getSigma()) / 2; From fd12b48b85b0a48f94f0902edf7faf656cf52917 Mon Sep 17 00:00:00 2001 From: Michael Carnuth <115880829+Michael-Carnuth@users.noreply.github.com> Date: Mon, 27 Jan 2025 04:23:00 +0100 Subject: [PATCH 069/136] saving trace code here... --- src/defs/containers/LinkedCellsContainer.cpp | 20 ++++++++++++++++---- src/forces/TruncatedLennardJones.cpp | 9 ++++++++- 2 files changed, 24 insertions(+), 5 deletions(-) diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 352d702c..00909d93 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -391,6 +391,7 @@ void LinkedCellsContainer::computeInteractiveForces(const std::vectorcritical("num threads: {}", num_threads); std::vector> force_buffers(num_threads, std::vector(particle_count_, {0, 0, 0})); #pragma omp parallel for schedule(dynamic) @@ -401,6 +402,8 @@ void LinkedCellsContainer::computeInteractiveForces(const std::vector& force_buffer = force_buffers[thread_id]; + SpdWrapper::get()->critical("threadid: {}", thread_id); + ivec3 cell_coordinate = cellIndexToCoord(cell_index); DEBUG_PRINT_FMT("cell index: {}; coord = ({}, {}, {}); halo? = {}", cell_index, cell_coordinate[0], cell_coordinate[1], @@ -420,6 +423,8 @@ void LinkedCellsContainer::computeInteractiveForces(const std::vectordirectionalForce(*cell_particles[i], *cell_particles[j]); } + SpdWrapper::get()->critical("f12: {}, {}, {}", f12[0], f12[1], f12[2]); + force_buffer[cell_particles[i]->getId()] = force_buffer[cell_particles[i]->getId()] + f12; force_buffer[cell_particles[j]->getId()] = force_buffer[cell_particles[j]->getId()] - f12; @@ -460,10 +465,13 @@ void LinkedCellsContainer::computeInteractiveForces(const std::vectorcritical("interactive forces size: {}", interactive_forces.size()); for (auto &force : interactive_forces) { f12 = f12 + force->directionalForce(*cell_particle, *neighbour_particle); } + SpdWrapper::get()->critical("f12 (2): {}, {}, {}", f12[0], f12[1], f12[2]); + force_buffer[cell_particle->getId()] = force_buffer[cell_particle->getId()] + f12; force_buffer[neighbour_particle->getId()] = force_buffer[neighbour_particle->getId()] - f12; @@ -472,15 +480,19 @@ void LinkedCellsContainer::computeInteractiveForces(const std::vectorcritical("forcebuffer[{}][{}] = {}, {}, {}", i, j, force_buffers[i][j][0], force_buffers[i][j][1], force_buffers[i][j][2]); } } - for (size_t i = 0; i < particle_count_; i++) { - particles_[i].setF(force_buffers[0][i]); + for (auto &p : particles_) { + dvec3 f = force_buffers[0][p.getId()]; + p.addF(f); + //SpdWrapper::get()->critical("applied force: {}, {}, {}", f[0], f[1], f[2]); } //#endif diff --git a/src/forces/TruncatedLennardJones.cpp b/src/forces/TruncatedLennardJones.cpp index 0c4d0f9d..12623c00 100644 --- a/src/forces/TruncatedLennardJones.cpp +++ b/src/forces/TruncatedLennardJones.cpp @@ -4,7 +4,9 @@ #include "TruncatedLennardJones.h" +#include "debug/debug_print.h" #include "utils/ArrayUtils.h" +#include "utils/SpdWrapper.h" dvec3 TruncatedLennardJones::directionalForce(Particle& p1, Particle& p2) const { @@ -26,5 +28,10 @@ dvec3 TruncatedLennardJones::directionalForce(Particle& p1, const double sr12 = std::pow(sr6, 2); const double force_magnitude = 24 * epsilon * (sr6 - 2 * sr12) / std::pow(r, 2); - return force_magnitude * rv; + + const dvec3 force = force_magnitude * rv; + + SpdWrapper::get()->critical("lennard jones force: {}, {}, {}", force[0], force[1], force[2]); + + return force; } From e0877f41b6e85505e7f6b2fbee231ac41718d2fa Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Mon, 27 Jan 2025 05:06:48 +0100 Subject: [PATCH 070/136] cancer level performance, although seems to work --- input/task53big.xml | 98 ++++++++++ input/week42.xml | 5 +- input/week42big.xml | 5 +- input/week43.xml | 5 +- src/MolSim.cpp | 12 +- src/calc/VerletIntegrator.cpp | 32 ++-- src/defs/containers/LinkedCellsContainer.cpp | 188 ++++++++++--------- src/forces/TruncatedLennardJones.cpp | 12 +- src/io/file/in/xml/XmlReader.cpp | 4 + 9 files changed, 239 insertions(+), 122 deletions(-) create mode 100644 input/task53big.xml diff --git a/input/task53big.xml b/input/task53big.xml new file mode 100644 index 00000000..73aaa31c --- /dev/null +++ b/input/task53big.xml @@ -0,0 +1,98 @@ + + + + + + + 60 + 60 + 60 + + 3.6 + + + + + + + + + + + + + + + + + + + + + + + + + + -12.44 + 1 + + + 0.0005 + 100 + false + + + + + 0 + 0 + 0 + + + 0.6 + 0.6 + 0.6 + + + 50 + 20 + 50 + + 1 + 1.2 + 1 + 1 + 1.2 + 0 + + + + 0 + 0 + 0 + + + 0.6 + 24.6 + 0.6 + + + 50 + 20 + 50 + + 2 + 1.2 + 1 + 1 + 1.1 + 0.0 + + + + 40 + 1000 + + \ No newline at end of file diff --git a/input/week42.xml b/input/week42.xml index 1d319e58..e1268420 100644 --- a/input/week42.xml +++ b/input/week42.xml @@ -34,7 +34,10 @@ - + + -12.44 + 1 + 0.0005 25 diff --git a/input/week42big.xml b/input/week42big.xml index 0af6e727..7f1fcc17 100644 --- a/input/week42big.xml +++ b/input/week42big.xml @@ -34,7 +34,10 @@ - + + -12.44 + 1 + 0.0005 50 diff --git a/input/week43.xml b/input/week43.xml index 59198fbe..fec5f7e1 100644 --- a/input/week43.xml +++ b/input/week43.xml @@ -34,7 +34,10 @@ - + + -12.44 + 1 + 0.0005 40 diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 1e2f2be8..2907218b 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -20,7 +20,7 @@ #include "spdlog/stopwatch.h" #include "utils/SpdWrapper.h" #include "utils/Statistics.h" - +#define BENCHMARK int main(const int argc, char* argv[]) { Arguments arguments = {}; @@ -85,9 +85,7 @@ int main(const int argc, char* argv[]) { interactive_forces.push_back(std::make_unique()); } else if (std::holds_alternative(config)) { interactive_forces.push_back(std::make_unique()); - } - - else { + } else { SpdWrapper::get()->error("Unrecognized interactive_force_type"); } } @@ -157,8 +155,8 @@ int main(const int argc, char* argv[]) { SpdWrapper::get()->info("test test"); std::cout << "ahhh" << std::endl; container->singleIterator([](Particle& p) { - SpdWrapper::get()->info("particle {} at [{}, {}, {}]", p.getId(), - p.getX()[0], p.getX()[1], p.getX()[2]); + // SpdWrapper::get()->info("particle {} at [{}, {}, {}]", p.getId(), + // p.getX()[0], p.getX()[1], p.getX()[2]); }); } @@ -260,7 +258,7 @@ int main(const int argc, char* argv[]) { #endif iteration++; current_time = arguments.delta_t * iteration; - SpdWrapper::get()->info("Iteration {}", iteration); + // SpdWrapper::get()->info("Iteration {}", iteration); } // Writes the finished simulations particle state into a checkpoint file diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index d4a0f2d0..f557fefe 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -6,20 +6,11 @@ #include #include "../utils/ArrayUtils.h" +#include "debug/debug_print.h" #include "utils/SpdWrapper.h" void VerletIntegrator::step(ParticleContainer& particle_container) const { // position update - auto p = particle_container.getParticles()[0]; - std::cout << "Particle " << p->getId() << " is at mem " << p << std::endl; - auto p2 = particle_container.getParticles()[1]; - for (auto [diag, ref] : p2->getNeighbours()) { - auto dings = reinterpret_cast(ref); - if (dings->getId() == 0) { - std::cout << "Neighbour 0 from Particle 1 has reference location " << ref - << " and is diag? " << diag << std::endl; - } - } particle_container.singleIterator([this](Particle& p) { if (p.getType() < 0) { @@ -34,13 +25,13 @@ void VerletIntegrator::step(ParticleContainer& particle_container) const { p.setX(new_x); - if (p.getId() == 874) { + /*if (p.getId() == 874) { dvec3 deltapos = new_x - oldx; SpdWrapper::get()->info("874 moved to [{}, {}, {}]", deltapos[0], deltapos[1], deltapos[2]); SpdWrapper::get()->info(" with f = [{}, {}, {}]", p.getF()[0], p.getF()[1], p.getF()[2]); - } + }*/ }); // reset @@ -67,30 +58,31 @@ void VerletIntegrator::step(ParticleContainer& particle_container) const { p.addF(f); }); - SpdWrapper::get()->info("----------------- Iteration done"); - + // SpdWrapper::get()->info("----------------- Iteration done"); + // INFO_FMT("Size of interactive forces {}", interactive_forces_.size()); // Lennard Jones (or truncated) particle_container.computeInteractiveForces(interactive_forces_); // TODO DELETE particle_container.singleIterator([](const Particle& p) { - if (p.getId() == 874) { + /*if (p.getId() == 874) { SpdWrapper::get()->info(" current 874 f = [{}, {}, {}]", p.getF()[0], p.getF()[1], p.getF()[2]); - } + }*/ }); // Gravity and or Membrane particle_container.singleIterator([this](Particle& p) { dvec3 f = {0, 0, 0}; for (const auto& force : singular_forces_) { + // INFO("Applying singular force") f = f + force->applyForce(p); } - if (p.getId() == 874) { - SpdWrapper::get()->info("874 membrane force: [{}, {}, {}]", f[0], f[1], - f[2]); - } + // if (p.getId() == 874) { + // SpdWrapper::get()->info("874 membrane force: [{}, {}, {}]", f[0], f[1], + // f[2]); + // } p.addF(f); }); diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 00909d93..9e6f162c 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -3,13 +3,14 @@ // #include "LinkedCellsContainer.h" +#include + #include #include #include #include -#include #include -#include +#include #include "debug/debug_print.h" #include "defs/Particle.h" @@ -32,13 +33,14 @@ LinkedCellsContainer::LinkedCellsContainer( cells_ = {}; this->cutoff_ = linked_cells_config.cutoff_radius; - cell_count_ = {std::max(static_cast(std::floor(domain_[0] / cutoff_)), 1), - std::max(static_cast(std::floor(domain_[1] / cutoff_)), 1), - std::max(static_cast(std::floor(domain_[2] / cutoff_)), 1)}; + cell_count_ = { + std::max(static_cast(std::floor(domain_[0] / cutoff_)), 1), + std::max(static_cast(std::floor(domain_[1] / cutoff_)), 1), + std::max(static_cast(std::floor(domain_[2] / cutoff_)), 1)}; cell_dim_ = {static_cast(domain_[0]) / cell_count_[0], - static_cast(domain_[1]) / cell_count_[1], - static_cast(domain_[2]) / cell_count_[2]}; + static_cast(domain_[1]) / cell_count_[1], + static_cast(domain_[2]) / cell_count_[2]}; // safety check that minimum cell count is satisfied so the boundaries work as // expected: @@ -99,8 +101,8 @@ LinkedCellsContainer::LinkedCellsContainer( // force_values); SpdWrapper::get()->info("cell dim: {}, {}, {}; cell count: {}, {}, {}", - cell_dim_[0], cell_dim_[1], cell_dim_[2], cell_count_[0], - cell_count_[1], cell_count_[2]); + cell_dim_[0], cell_dim_[1], cell_dim_[2], + cell_count_[0], cell_count_[1], cell_count_[2]); } void LinkedCellsContainer::addParticle(Particle &p) { @@ -112,7 +114,6 @@ void LinkedCellsContainer::addParticle(Particle &p) { particles_.push_back(p); cells_[index].push_back(&particles_.back()); - this->particle_count_++; if (p.getType() < 0) { @@ -194,7 +195,6 @@ void LinkedCellsContainer::imposeInvariant() { // SpdWrapper::get()->info("Imposing on partice with id {}", it->getId()); cells_[shouldBeIndex].push_back(*it); it = cells_[index].erase(it); - } } @@ -209,7 +209,7 @@ void LinkedCellsContainer::imposeInvariant() { for (const size_t cell_index : halo_direction_cells_[dimension]) { particle_count_ -= cells_[cell_index].size(); // update particle count, only place - // where particles are deleted + // where particles are deleted cells_[cell_index].clear(); cells_[cell_index].shrink_to_fit(); } @@ -243,7 +243,7 @@ void LinkedCellsContainer::setIndexForce(const IndexForce &index_force) { this->index_force = index_force; } -//TODO: this is now unused => could be removed, are we allowed to? I guess +// TODO: this is now unused => could be removed, are we allowed to? I guess void LinkedCellsContainer::pairIterator( const std::function &f) { // - as x, y, z are all increasing offsets point to all neighbours in @@ -295,7 +295,6 @@ void LinkedCellsContainer::pairIterator( DEBUG_PRINT_FMT("Intra cell pair: ({}, {})", cell_particles[i]->getType(), cell_particles[j]->getType()); - } } @@ -303,8 +302,8 @@ void LinkedCellsContainer::pairIterator( for (auto &offset : offsets) { // compute neighbourIndex and check if it is valid const ivec3 neighbour_coord = {cell_coordinate[0] + offset[0], - cell_coordinate[1] + offset[1], - cell_coordinate[2] + offset[2]}; + cell_coordinate[1] + offset[1], + cell_coordinate[2] + offset[2]}; if (!isValidCellCoordinate(neighbour_coord)) { DEBUG_PRINT_FMT("Invalid coord: ({}, {}, {})", neighbour_coord[0], @@ -346,7 +345,6 @@ void LinkedCellsContainer::boundaryIterator( for (std::size_t index = 0; index < cells_.size(); index++) { if (!isBoundary(index)) continue; - for (auto &p : cells_[index]) { f(*p); } @@ -358,51 +356,52 @@ void LinkedCellsContainer::haloIterator( for (std::size_t index = 0; index < cells_.size(); index++) { if (!isHalo(index)) continue; - for (auto &p : cells_[index]) { f(*p); } } } -void LinkedCellsContainer::computeInteractiveForces(const std::vector> &interactive_forces) { - //parallelization type 1: Force buffers - - //TODO: dont necessarily require OPENMP - //#ifdef _OPENMP - //original c18 scheme to implement newton3 +void LinkedCellsContainer::computeInteractiveForces( + const std::vector> &interactive_forces) { + // parallelization type 1: Force buffers + // INFO_FMT("INteractive size in computed --- {}", interactive_forces.size()); + // TODO: dont necessarily require OPENMP + // #ifdef _OPENMP + // original c18 scheme to implement newton3 const std::array offsets = {{ - // 9 x facing - {{1, -1, -1}}, - {{1, -1, 0}}, - {{1, -1, 1}}, - {{1, 0, -1}}, - {{1, 0, 0}}, - {{1, 0, 1}}, - {{1, 1, -1}}, - {{1, 1, 0}}, - {{1, 1, 1}}, - // 3 y - {{0, 1, -1}}, - {{0, 1, 0}}, - {{0, 1, 1}}, - // last z - {{0, 0, 1}}, + // 9 x facing + {{1, -1, -1}}, + {{1, -1, 0}}, + {{1, -1, 1}}, + {{1, 0, -1}}, + {{1, 0, 0}}, + {{1, 0, 1}}, + {{1, 1, -1}}, + {{1, 1, 0}}, + {{1, 1, 1}}, + // 3 y + {{0, 1, -1}}, + {{0, 1, 0}}, + {{0, 1, 1}}, + // last z + {{0, 0, 1}}, }}; int num_threads = omp_get_max_threads(); - SpdWrapper::get()->critical("num threads: {}", num_threads); - std::vector> force_buffers(num_threads, std::vector(particle_count_, {0, 0, 0})); + // SpdWrapper::get()->critical("num threads: {}", num_threads); + std::vector> force_buffers( + num_threads, std::vector(particle_count_, {0, 0, 0})); - #pragma omp parallel for schedule(dynamic) +#pragma omp parallel for schedule(dynamic) for (std::size_t cell_index = 0; cell_index < cells_.size(); cell_index++) { - std::vector &cell_particles = cells_[cell_index]; + std::vector &cell_particles = cells_[cell_index]; if (cell_particles.empty()) continue; int thread_id = omp_get_thread_num(); - std::vector& force_buffer = force_buffers[thread_id]; + std::vector &force_buffer = force_buffers[thread_id]; - SpdWrapper::get()->critical("threadid: {}", thread_id); + // SpdWrapper::get()->critical("threadid: {}", thread_id); ivec3 cell_coordinate = cellIndexToCoord(cell_index); DEBUG_PRINT_FMT("cell index: {}; coord = ({}, {}, {}); halo? = {}", @@ -420,14 +419,20 @@ void LinkedCellsContainer::computeInteractiveForces(const std::vectordirectionalForce(*cell_particles[i], *cell_particles[j]); + // INFO("IN LOOOOPS") + dvec3 ftmp = + force->directionalForce(*cell_particles[i], *cell_particles[j]); + // InfoVec("computed force ", ftmp); + f12 = f12 + ftmp; } - SpdWrapper::get()->critical("f12: {}, {}, {}", f12[0], f12[1], f12[2]); - - force_buffer[cell_particles[i]->getId()] = force_buffer[cell_particles[i]->getId()] + f12; - force_buffer[cell_particles[j]->getId()] = force_buffer[cell_particles[j]->getId()] - f12; + // SpdWrapper::get()->critical("f12: {}, {}, {}", f12[0], f12[1], + // f12[2]); + force_buffer[cell_particles[i]->getId()] = + force_buffer[cell_particles[i]->getId()] + f12; + force_buffer[cell_particles[j]->getId()] = + force_buffer[cell_particles[j]->getId()] - f12; } } @@ -435,8 +440,8 @@ void LinkedCellsContainer::computeInteractiveForces(const std::vectorcritical("interactive forces size: {}", interactive_forces.size()); + // SpdWrapper::get()->critical("interactive forces size: {}", + // interactive_forces.size()); for (auto &force : interactive_forces) { - f12 = f12 + force->directionalForce(*cell_particle, *neighbour_particle); + f12 = f12 + + force->directionalForce(*cell_particle, *neighbour_particle); } - SpdWrapper::get()->critical("f12 (2): {}, {}, {}", f12[0], f12[1], f12[2]); - - force_buffer[cell_particle->getId()] = force_buffer[cell_particle->getId()] + f12; - force_buffer[neighbour_particle->getId()] = force_buffer[neighbour_particle->getId()] - f12; + // SpdWrapper::get()->critical("f12 (2): {}, {}, {}", f12[0], f12[1], + // f12[2]); + force_buffer[cell_particle->getId()] = + force_buffer[cell_particle->getId()] + f12; + force_buffer[neighbour_particle->getId()] = + force_buffer[neighbour_particle->getId()] - f12; } } } } - #pragma omp barrier +#pragma omp barrier for (size_t i = 1; i < num_threads; i++) { for (size_t j = 0; j < particle_count_; j++) { force_buffers[0][j] = force_buffers[0][j] + force_buffers[i][j]; - //SpdWrapper::get()->critical("forcebuffer[{}][{}] = {}, {}, {}", i, j, force_buffers[i][j][0], force_buffers[i][j][1], force_buffers[i][j][2]); + // SpdWrapper::get()->critical("forcebuffer[{}][{}] = {}, {}, {}", i, j, + // force_buffers[i][j][0], force_buffers[i][j][1], + // force_buffers[i][j][2]); } } for (auto &p : particles_) { dvec3 f = force_buffers[0][p.getId()]; p.addF(f); - //SpdWrapper::get()->critical("applied force: {}, {}, {}", f[0], f[1], f[2]); + // SpdWrapper::get()->critical("applied force: {}, {}, {}", f[0], f[1], + // f[2]); } -//#endif + // #endif } void LinkedCellsContainer::computeSingularForces( - const std::vector> &singular_forces) { - -} - + const std::vector> &singular_forces) {} inline std::size_t LinkedCellsContainer::dvec3ToCellIndex( const dvec3 &position) const { @@ -522,7 +531,8 @@ inline std::size_t LinkedCellsContainer::cellCoordToIndex( inline ivec3 LinkedCellsContainer::cellIndexToCoord( std::size_t cell_index) const { - const int x = static_cast(cell_index / (cell_count_[1] * cell_count_[2])); + const int x = + static_cast(cell_index / (cell_count_[1] * cell_count_[2])); cell_index = cell_index - (x * cell_count_[1] * cell_count_[2]); const int y = static_cast(cell_index / cell_count_[2]); @@ -711,7 +721,6 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { for (auto &p : cells_[cell_index]) { for (auto &q : cells_[adjacent_cell_index]) { - // distance check const dvec3 accounted_particle_distance = q->getX() - p->getX() + particle_distance_offset; @@ -835,8 +844,8 @@ bool LinkedCellsContainer::isDoubleCorner( boundaries_[zlow] != LinkedCellsConfig::Periodic) { // 110 // SpdWrapper::get()->info("isDoubleCorner - xlow ylow !zlow"); - if (raw_dimension == yhigh && - (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count_[0] - 2)) { + if (raw_dimension == yhigh && (cell_coordinate[0] == -1 || + cell_coordinate[0] == cell_count_[0] - 2)) { return true; } return false; @@ -846,8 +855,8 @@ bool LinkedCellsContainer::isDoubleCorner( boundaries_[zlow] == LinkedCellsConfig::Periodic) { // 101 // SpdWrapper::get()->info("isDoubleCorner - xlow !ylow zlow"); - if (raw_dimension == zhigh && - (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count_[0] - 2)) { + if (raw_dimension == zhigh && (cell_coordinate[0] == -1 || + cell_coordinate[0] == cell_count_[0] - 2)) { return true; } return false; @@ -857,8 +866,8 @@ bool LinkedCellsContainer::isDoubleCorner( boundaries_[zlow] == LinkedCellsConfig::Periodic) { // 011 // SpdWrapper::get()->info("isDoubleCorner - !xlow ylow zlow"); - if (raw_dimension == zhigh && - (cell_coordinate[1] == -1 || cell_coordinate[1] == cell_count_[1] - 2)) { + if (raw_dimension == zhigh && (cell_coordinate[1] == -1 || + cell_coordinate[1] == cell_count_[1] - 2)) { return true; } return false; @@ -868,16 +877,16 @@ bool LinkedCellsContainer::isDoubleCorner( boundaries_[zlow] == LinkedCellsConfig::Periodic) { // 111 // SpdWrapper::get()->info("isDoubleCorner - xlow ylow zlow"); - if (raw_dimension == yhigh && - (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count_[0] - 2)) { + if (raw_dimension == yhigh && (cell_coordinate[0] == -1 || + cell_coordinate[0] == cell_count_[0] - 2)) { return true; } - if (raw_dimension == zhigh && - (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count_[0] - 2)) { + if (raw_dimension == zhigh && (cell_coordinate[0] == -1 || + cell_coordinate[0] == cell_count_[0] - 2)) { return true; } - if (raw_dimension == zhigh && - (cell_coordinate[1] == -1 || cell_coordinate[1] == cell_count_[1] - 2)) { + if (raw_dimension == zhigh && (cell_coordinate[1] == -1 || + cell_coordinate[1] == cell_count_[1] - 2)) { return true; } return false; @@ -887,24 +896,25 @@ bool LinkedCellsContainer::isDoubleCorner( void LinkedCellsContainer::setNeighbourReferences() { auto p3 = &particles_[0]; - std::cout << "in setNeighbours Particle 1 has reference location " << p3 << std::endl; - + std::cout << "in setNeighbours Particle 1 has reference location " << p3 + << std::endl; - for (Particle* p : getParticles()) { + for (Particle *p : getParticles()) { std::vector> new_neighbours{}; - for (Particle* p2 : getParticles()) { + for (Particle *p2 : getParticles()) { for (auto [diag, ref] : p->getNeighbours()) { - auto* new_p = reinterpret_cast(ref); + auto *new_p = reinterpret_cast(ref); if (p2->getId() == new_p->getId()) { - size_t* pointer = (size_t*) p2; + size_t *pointer = (size_t *)p2; new_neighbours.emplace_back(diag, (size_t)pointer); } if (new_p->getId() == 0) { - size_t* pointer = (size_t*)new_p; - std::cout << "P0 is at " << new_p << " or " << pointer << " or " << ((size_t)(pointer)) << std::endl; + size_t *pointer = (size_t *)new_p; + std::cout << "P0 is at " << new_p << " or " << pointer << " or " + << ((size_t)(pointer)) << std::endl; std::cout << "P0 is at actually at " << p3 << std::endl; } } diff --git a/src/forces/TruncatedLennardJones.cpp b/src/forces/TruncatedLennardJones.cpp index 12623c00..adebe0fd 100644 --- a/src/forces/TruncatedLennardJones.cpp +++ b/src/forces/TruncatedLennardJones.cpp @@ -10,18 +10,23 @@ dvec3 TruncatedLennardJones::directionalForce(Particle& p1, Particle& p2) const { - for (auto [diag, ppt] : p1.getNeighbours()) { + /*for (auto [diag, ppt] : p1.getNeighbours()) { auto p3 = reinterpret_cast(ppt); if (p3->getId() == p2.getId()) { return {0, 0, 0}; } - } + }*/ + INFO("Entered LennardJonesForce") const dvec3 rv = p2.getX() - p1.getX(); const double r = ArrayUtils::L2Norm(rv); const double sigma = (p1.getSigma() + p2.getSigma()) / 2; + INFO_FMT("Distance {}", r) + INFO_FMT("Sigma * C {}", sigma * 1.1225) if (r >= sigma * 1.22462048309) { + INFO("Returning 000") return {0, 0, 0}; } + INFO("Made past loop") const double epsilon = std::sqrt(p1.getEpsilon() * p2.getEpsilon()); const double sr = sigma / r; const double sr6 = std::pow(sr, 6); @@ -31,7 +36,8 @@ dvec3 TruncatedLennardJones::directionalForce(Particle& p1, const dvec3 force = force_magnitude * rv; - SpdWrapper::get()->critical("lennard jones force: {}, {}, {}", force[0], force[1], force[2]); + //SpdWrapper::get()->critical("Truncated lennard jones force: {}, {}, {}", + // force[0], force[1], force[2]); return force; } diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 9d0ab573..9ebdd69c 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -66,6 +66,10 @@ void XmlReader::read(std::vector& particles, simulation_parameters.interactive_force_types.emplace_back( GravityConfig{}); DEBUG_PRINT("Using Gravity"); + } else if (force.TruncatedLennardJonesForce().present()) { + simulation_parameters.interactive_force_types.emplace_back( + TruncatedLennardJonesConfig{}); + DEBUG_PRINT("Using TruncatedLennardJonesForce"); } else { SpdWrapper::get()->warn("No force provided, using default LennardJones"); } From 90b07e9cb261f9d461457a94e8b7d82219b55cc3 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Mon, 27 Jan 2025 22:19:50 +0100 Subject: [PATCH 071/136] add some tests, more parallel --- CMakeLists.txt | 5 +- input/checkpoint_test.xml | 58 ++++++++++---------- src/CMakeLists.txt | 12 ++-- src/MolSim.cpp | 4 +- src/calc/VerletIntegrator.cpp | 12 ++-- src/calc/VerletIntegrator.h | 13 ++--- src/defs/Generators/MembraneGenerator.cpp | 11 ++-- src/defs/containers/LinkedCellsContainer.cpp | 37 ++++++++++--- src/defs/containers/LinkedCellsContainer.h | 10 ++-- tests/BoundaryConditionsTest.cpp | 26 ++++----- tests/CMakeLists.txt | 15 +---- tests/DirectSumContainerTest.cpp | 2 +- tests/MembraneTest.cpp | 10 +++- tests/PeriodicAndReflectiveCornerTest.cpp | 2 +- tests/PeriodicBoundaryTest.cpp | 39 ++++++------- tests/StatisticsTest.cpp | 20 +++---- tests/ThermostatTest.cpp | 8 +-- tests/WallTest.cpp | 4 +- tests/XmlReaderTest.cpp | 2 +- 19 files changed, 154 insertions(+), 136 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index c5a20777..8eee2cac 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -9,7 +9,8 @@ set(CMAKE_CXX_STANDARD 17) set(CMAKE_CXX_STANDARD_REQUIRED ON) set(CMAKE_CXX_EXTENSIONS OFF) -add_compile_options(-O3 -ffast-math -march=native -std=c++17 -Wno-deprecated-declarations -fopenmp) +add_compile_options(-O3 -ffast-math -march=native -std=c++17 -lstdc++ + -Wno-deprecated-declarations) list(APPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") include(googletest) @@ -42,7 +43,7 @@ if (CMAKE_BUILD_TYPE STREQUAL "Debug") message("Debug mode is enabled") endif () -option(ENABLE_BENCHMARK "Enable benchmark mode" ON) +option(ENABLE_BENCHMARK "Enable benchmark mode" OFF) if (ENABLE_BENCHMARK) message("Benchmark mode is enabled") diff --git a/input/checkpoint_test.xml b/input/checkpoint_test.xml index beae10b6..e4dc23db 100644 --- a/input/checkpoint_test.xml +++ b/input/checkpoint_test.xml @@ -81,13 +81,13 @@ - 1.1225 - 0 + 0 + 3.3675 0 - 0.101671523409665 - -0.058440003785361 + -0.160245069741753 + -0.030433177632549 0 @@ -108,12 +108,12 @@ 1.1225 - 1.1225 + 0 0 - -0.010449378899789 - -0.108907912123567 + 0.101671523409665 + -0.058440003785361 0 @@ -134,12 +134,12 @@ 1.1225 - 2.245 + 1.1225 0 - -0.02793671721514 - -0.002863948544169 + -0.010449378899789 + -0.108907912123567 0 @@ -159,13 +159,13 @@ - 2.245 - 0 + 1.1225 + 2.245 0 - 0.080745488421505 - -0.133418314783138 + -0.02793671721514 + -0.002863948544169 0 @@ -185,13 +185,13 @@ - 2.245 - 1.1225 + 1.1225 + 3.3675 0 - -0.048231620436432 - -0.018917515111695 + -0.069003056789251 + 0.119263761036313 0 @@ -212,12 +212,12 @@ 2.245 - 2.245 + 0 0 - 0.019038195229484 - 0.001778663250887 + 0.080745488421505 + -0.133418314783138 0 @@ -237,13 +237,13 @@ - 0 - 3.3675 + 2.245 + 1.1225 0 - -0.160245069741753 - -0.030433177632549 + -0.048231620436432 + -0.018917515111695 0 @@ -263,13 +263,13 @@ - 1.1225 - 3.3675 + 2.245 + 2.245 0 - -0.069003056789251 - 0.119263761036313 + 0.019038195229484 + 0.001778663250887 0 diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index a7da4d56..6eae5f3d 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -63,6 +63,12 @@ set_source_files_properties(${FILES_TO_DISABLE_WARNINGS} COMPILE_OPTIONS "-w" ) +find_package(OpenMP REQUIRED) + +if (OpenMP_CXX_FOUND) + target_link_libraries(MolSimLib PUBLIC OpenMP::OpenMP_CXX) +endif() + target_link_libraries(MolSim PUBLIC MolSimLib) target_compile_options(MolSimLib @@ -73,11 +79,5 @@ target_compile_options(MolSimLib $<$:-w3 -wd383,981,1418,1572,2259> ) -# TODO make nicer -find_package(OpenMP REQUIRED) - -if (OpenMP_CXX_FOUND) - target_link_libraries(MolSimLib PUBLIC OpenMP::OpenMP_CXX) -endif () diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 2907218b..b54b51c7 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -20,7 +20,7 @@ #include "spdlog/stopwatch.h" #include "utils/SpdWrapper.h" #include "utils/Statistics.h" -#define BENCHMARK +#undef BENCHMARK int main(const int argc, char* argv[]) { Arguments arguments = {}; @@ -108,7 +108,7 @@ int main(const int argc, char* argv[]) { } VerletIntegrator verlet_integrator(interactive_forces, singular_forces, - arguments.delta_t, index_forces); + index_forces, arguments.delta_t); outputWriter::VTKWriter writer; std::unique_ptr thermostat; if (arguments.use_thermostat) { diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index f557fefe..90407235 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -64,14 +64,16 @@ void VerletIntegrator::step(ParticleContainer& particle_container) const { particle_container.computeInteractiveForces(interactive_forces_); // TODO DELETE - particle_container.singleIterator([](const Particle& p) { - /*if (p.getId() == 874) { + /*particle_container.singleIterator([](const Particle& p) { + if (p.getId() == 874) { SpdWrapper::get()->info(" current 874 f = [{}, {}, {}]", p.getF()[0], p.getF()[1], p.getF()[2]); - }*/ - }); + } + });*/ // Gravity and or Membrane + particle_container.computeSingularForces(singular_forces_); +#if 0 particle_container.singleIterator([this](Particle& p) { dvec3 f = {0, 0, 0}; for (const auto& force : singular_forces_) { @@ -85,7 +87,7 @@ void VerletIntegrator::step(ParticleContainer& particle_container) const { // } p.addF(f); }); - +#endif // Velocity Update particle_container.singleIterator([this](Particle& p) { if (p.getType() < 0) { diff --git a/src/calc/VerletIntegrator.h b/src/calc/VerletIntegrator.h index 0f33cb53..e93527d4 100644 --- a/src/calc/VerletIntegrator.h +++ b/src/calc/VerletIntegrator.h @@ -21,7 +21,6 @@ class VerletIntegrator { double delta_t_; double current_time_; - public: /** * @brief Create Integrator object @@ -32,17 +31,17 @@ class VerletIntegrator { * @param index_forces * @note Since this is an interface, it's invalid */ - VerletIntegrator(std::vector>& interactive_forces, - std::vector>& singular_forces, - const double delta_t, - std::vector>& index_forces) + VerletIntegrator( + std::vector>& interactive_forces, + std::vector>& singular_forces, + std::vector>& index_forces, + const double delta_t) : interactive_forces_(std::move(interactive_forces)), singular_forces_(std::move(singular_forces)), index_forces_(std::move(index_forces)), delta_t_(delta_t), current_time_(0) {}; - /** * @brief Virtual destructor for all Integrator inheritors */ @@ -52,6 +51,6 @@ class VerletIntegrator { * @brief Virtual method to advance time by one step * @param particle_container */ - void step(ParticleContainer& particle_container) const; + void step(ParticleContainer& particle_container) const; }; #endif \ No newline at end of file diff --git a/src/defs/Generators/MembraneGenerator.cpp b/src/defs/Generators/MembraneGenerator.cpp index 83dc068c..102b9e43 100644 --- a/src/defs/Generators/MembraneGenerator.cpp +++ b/src/defs/Generators/MembraneGenerator.cpp @@ -3,8 +3,8 @@ // #include "MembraneGenerator.h" -#include #include +#include #include "debug/debug_print.h" #include "utils/ArrayUtils.h" @@ -70,6 +70,7 @@ void MembraneGenerator::generate(std::vector &particles) { // So we cant directly emplace here beceause for molecules we need // ownership of the neighbour and therefore the particle later on Particle particle(position, V, m, epsilon, sigma, type); + std::cout << "Particle with id " << particle.getId() << std::endl; // particles.emplace_back(position, V, m, epsilon, sigma, type); // and then we transfer ownership to the particles vector particles.push_back(std::move(particle)); @@ -108,10 +109,12 @@ void MembraneGenerator::generate(std::vector &particles) { const long neighborIndex = ni * dimensions[1] * dimensions[2] + nj * dimensions[2] + nk; const bool isDiagonal = (di != 0) + (dj != 0) + (dk != 0) > 1; - Particle* neighbor_particle = &particles[neighborIndex]; + Particle *neighbor_particle = &particles[neighborIndex]; if (neighbor_particle->getId() == 0) { - std::cout << std::hex << std::setw(16) << std::setfill('0') << reinterpret_cast(&particles[neighborIndex]) << std::dec << std::endl; - + std::cout + << std::hex << std::setw(16) << std::setfill('0') + << reinterpret_cast(&particles[neighborIndex]) + << std::dec << std::endl; } // SpdWrapper::get()->info( diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 9e6f162c..2beae068 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -10,6 +10,7 @@ #include #include #include +#include #include #include "debug/debug_print.h" @@ -103,6 +104,11 @@ LinkedCellsContainer::LinkedCellsContainer( SpdWrapper::get()->info("cell dim: {}, {}, {}; cell count: {}, {}, {}", cell_dim_[0], cell_dim_[1], cell_dim_[2], cell_count_[0], cell_count_[1], cell_count_[2]); + + // std::random_device rd; + // std::mt19937 g(rd()); + + // std::shuffle(cells_.begin(), cells_.end(), g); } void LinkedCellsContainer::addParticle(Particle &p) { @@ -137,14 +143,14 @@ void LinkedCellsContainer::addParticles( } void LinkedCellsContainer::removeParticle(const Particle &p) { - /* SpdWrapper::get()->info("Particle Id remove: {}", p.getId()); const std::size_t index = dvec3ToCellIndex(p.getX()); std::vector &particles = cells_[index]; - particles.erase(std::remove_if(particles.begin(), particles.end(), - [&p](const Particle &q) { return p == q; }), + [&p](const Particle *q) { + return *q == p; + }), // Compare dereferenced Particle* particles.end()); this->particle_count_--; @@ -154,8 +160,8 @@ void LinkedCellsContainer::removeParticle(const Particle &p) { DEBUG_PRINT_FMT( "Removed particle with coords ({}, {}, {}) from cell index: {}", - p.getX()[0], p.getX()[1], p.getX()[2], index)*/ - throw std::runtime_error("Not implemented remove Partice."); + p.getX()[0], p.getX()[1], p.getX()[2], index) + // TODO : throw std::runtime_error("Not implemented remove Partice."); } std::vector LinkedCellsContainer::getParticles() { @@ -392,8 +398,9 @@ void LinkedCellsContainer::computeInteractiveForces( // SpdWrapper::get()->critical("num threads: {}", num_threads); std::vector> force_buffers( num_threads, std::vector(particle_count_, {0, 0, 0})); - +#ifdef _OPENMP #pragma omp parallel for schedule(dynamic) +#endif for (std::size_t cell_index = 0; cell_index < cells_.size(); cell_index++) { std::vector &cell_particles = cells_[cell_index]; if (cell_particles.empty()) continue; @@ -488,9 +495,10 @@ void LinkedCellsContainer::computeInteractiveForces( } } } - +#ifdef _OPENMP #pragma omp barrier - +// #pragma omp parallel for schedule(static) +#endif for (size_t i = 1; i < num_threads; i++) { for (size_t j = 0; j < particle_count_; j++) { force_buffers[0][j] = force_buffers[0][j] + force_buffers[i][j]; @@ -511,7 +519,18 @@ void LinkedCellsContainer::computeInteractiveForces( } void LinkedCellsContainer::computeSingularForces( - const std::vector> &singular_forces) {} + const std::vector> &singular_forces) { +#ifdef _OPENMP +#pragma omp parallel for schedule(dynamic) +#endif + for (auto &p : particles_) { + dvec3 f = {0, 0, 0}; + for (auto &force : singular_forces) { + f = f + force->applyForce(p); + } + p.addF(f); + } +} inline std::size_t LinkedCellsContainer::dvec3ToCellIndex( const dvec3 &position) const { diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index 1b041382..5ff7c476 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -28,6 +28,8 @@ class LinkedCellsContainer final : public ParticleContainer { std::vector> cells_; + // std::vector> cell_orders_; + /** * @brief current number of particles */ @@ -261,7 +263,8 @@ class LinkedCellsContainer final : public ParticleContainer { * @brief Compute interactive forces */ void computeInteractiveForces( - const std::vector>& interactive_forces) override; + const std::vector>& interactive_forces) + override; /** * @brief Compute singular forces @@ -269,7 +272,6 @@ class LinkedCellsContainer final : public ParticleContainer { void computeSingularForces(const std::vector>& singular_forces) override; - /** * @brief Get the amount of cells in each dimension * @return ivec3 of cells in each dimension @@ -455,14 +457,14 @@ class LinkedCellsContainer final : public ParticleContainer { * @param raw_dimension the evaluated dimension * @return if cell should be ignored */ - inline bool isDoubleCorner(ivec3 cell_coordinate, + [[nodiscard]] inline bool isDoubleCorner(ivec3 cell_coordinate, std::size_t raw_dimension) const; /** * @brief since the neighbour references are invalid after adding particles, * set them again */ - void setNeighbourReferences(); + void setNeighbourReferences(); }; /** diff --git a/tests/BoundaryConditionsTest.cpp b/tests/BoundaryConditionsTest.cpp index b1d10d48..30184b18 100644 --- a/tests/BoundaryConditionsTest.cpp +++ b/tests/BoundaryConditionsTest.cpp @@ -123,7 +123,7 @@ TEST(BoundaryConditions, Idempotence_Outflow) { LinkedCellsConfig::BoundaryType::Outflow, }}); - const Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); + Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); EXPECT_EQ(container.size(), 0) << "Number of Particles is not 0"; container.imposeInvariant(); @@ -151,7 +151,7 @@ TEST(BoundaryConditions, xhigh_Outflow) { LinkedCellsConfig::BoundaryType::Reflective, }}); - const Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); + Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); container.addParticle(p); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; @@ -178,7 +178,7 @@ TEST(BoundaryConditions, xlow_Outflow) { LinkedCellsConfig::BoundaryType::Reflective, }}); - const Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); + Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); container.addParticle(p); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; @@ -205,7 +205,7 @@ TEST(BoundaryConditions, yhigh_Outflow) { LinkedCellsConfig::BoundaryType::Reflective, }}); - const Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); + Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); container.addParticle(p); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; @@ -232,7 +232,7 @@ TEST(BoundaryConditions, ylow_Outflow) { LinkedCellsConfig::BoundaryType::Reflective, }}); - const Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); + Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); container.addParticle(p); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; @@ -259,7 +259,7 @@ TEST(BoundaryConditions, zhigh_Outflow) { LinkedCellsConfig::BoundaryType::Reflective, }}); - const Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); + Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); container.addParticle(p); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; @@ -286,7 +286,7 @@ TEST(BoundaryConditions, zlow_Outflow) { LinkedCellsConfig::BoundaryType::Outflow, }}); - const Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); + Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); container.addParticle(p); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; @@ -313,7 +313,7 @@ TEST(BoundaryConditions, xlow_Reflective) { LinkedCellsConfig::BoundaryType::Outflow, }}); - const Particle p({0.7, 1, 1}, {-1, 0, 0}, 1, 1, 1); + Particle p({0.7, 1, 1}, {-1, 0, 0}, 1, 1, 1); container.addParticle(p); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; @@ -358,7 +358,7 @@ TEST(BoundaryConditions, xhigh_Reflective) { LinkedCellsConfig::BoundaryType::Outflow, }}); - const Particle p({89.3, 1, 1}, {1, 0, 0}, 1, 1, 1); + Particle p({89.3, 1, 1}, {1, 0, 0}, 1, 1, 1); container.addParticle(p); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; @@ -403,7 +403,7 @@ TEST(BoundaryConditions, ylow_Reflective) { LinkedCellsConfig::BoundaryType::Outflow, }}); - const Particle p({1, 0.7, 1}, {0, -1, 0}, 1, 1, 1); + Particle p({1, 0.7, 1}, {0, -1, 0}, 1, 1, 1); container.addParticle(p); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; @@ -448,7 +448,7 @@ TEST(BoundaryConditions, yhigh_Reflective) { LinkedCellsConfig::BoundaryType::Outflow, }}); - const Particle p({1, 89.3, 1}, {0, 1, 0}, 1, 1, 1); + Particle p({1, 89.3, 1}, {0, 1, 0}, 1, 1, 1); container.addParticle(p); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; @@ -493,7 +493,7 @@ TEST(BoundaryConditions, zlow_Reflective) { LinkedCellsConfig::BoundaryType::Reflective, }}); - const Particle p({1, 1, 0.7}, {0, 0, -1}, 1, 1, 1); + Particle p({1, 1, 0.7}, {0, 0, -1}, 1, 1, 1); container.addParticle(p); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; @@ -538,7 +538,7 @@ TEST(BoundaryConditions, zhigh_Reflective) { LinkedCellsConfig::BoundaryType::Outflow, }}); - const Particle p({1, 1, 89.3}, {0, 0, 1}, 1, 1, 1); + Particle p({1, 1, 89.3}, {0, 0, 1}, 1, 1, 1); container.addParticle(p); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index e71606be..ccc3fd2c 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -14,22 +14,9 @@ option(BUILD_TESTS "Build tests executable" OFF) if (BUILD_TESTS) message("BUILD_TESTS is enabled") add_executable(MolSimTest ${MOLSIM_TEST} - CLArgumentParserTest.cpp - DirectSumContainerTest.cpp - LennardJonesTest.cpp - VerletIntegratorTest.cpp BoundaryConditionsTest.cpp - PeriodicBoundaryTest.cpp - PeriodicBoundary3DTest.cpp - PeriodicAndReflectiveCornerTest.cpp - testUtil.h XmlReaderTest.cpp - ThermostatTest.cpp - MembraneTest.cpp - StatisticsTest.cpp - WallTest.cpp - CheckpointTest.cpp - ) + XmlReaderTest.cpp) target_link_libraries(MolSimTest MolSimLib GTest::gtest_main) include(GoogleTest) diff --git a/tests/DirectSumContainerTest.cpp b/tests/DirectSumContainerTest.cpp index 5af34cc5..b9f9159e 100644 --- a/tests/DirectSumContainerTest.cpp +++ b/tests/DirectSumContainerTest.cpp @@ -10,7 +10,7 @@ */ TEST(DirectSumContainer, addParticleAndSize) { DirectSumContainer container; - const Particle particle; + Particle particle; ASSERT_EQ(container.size(), 0) << "ParticleContainer particle count not 0 after init."; diff --git a/tests/MembraneTest.cpp b/tests/MembraneTest.cpp index 8cf1692a..3d89111c 100644 --- a/tests/MembraneTest.cpp +++ b/tests/MembraneTest.cpp @@ -188,7 +188,7 @@ TEST(Membrane, LC4x4) { // .force_values = {0, 0, 0.8}, // }; // index_forces.push_back(std::make_unique()); - + std::cout << "global id counter " << std::endl; MembraneGenerator membrane_generator({0, 0, 0}, {4, 4, 1}, 2.5, 1.0, {0, 0, 0}, 0.0, 1.0, 1.0, 1, true, {}); @@ -199,7 +199,8 @@ TEST(Membrane, LC4x4) { << "Particle 3 has wrong amount of neighbours"; for (int i = 0; i < 3; ++i) { - int idN = particles[3].getNeighbours()[i].second->getId(); + Particle* neighbourParticle = reinterpret_cast(particles[3].getNeighbours()[i].second); + int idN = neighbourParticle->getId(); bool diag = particles[3].getNeighbours()[i].first; switch (idN) { case 2: @@ -221,7 +222,10 @@ TEST(Membrane, LC4x4) { } for (int i = 0; i < 3; i++) { - int idN = particles[5].getNeighbours()[i].second->getId(); + Particle* neighbourParticle = reinterpret_cast(particles[5].getNeighbours()[i].second); + int idN = neighbourParticle->getId(); + + bool diag = particles[5].getNeighbours()[i].first; switch (idN) { case 0: diff --git a/tests/PeriodicAndReflectiveCornerTest.cpp b/tests/PeriodicAndReflectiveCornerTest.cpp index 8b16a141..dce5939c 100644 --- a/tests/PeriodicAndReflectiveCornerTest.cpp +++ b/tests/PeriodicAndReflectiveCornerTest.cpp @@ -28,7 +28,7 @@ TEST(PeriodicAndReflective, XPeriodicYReflective) { const LennardJones f{}; // move to other end - const Particle one({8, 8, 1}, {2, 2, 0}, 1, 5.0, 1); // in bb + Particle one({8, 8, 1}, {2, 2, 0}, 1, 5.0, 1); // in bb container.addParticle(one); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 1"; diff --git a/tests/PeriodicBoundaryTest.cpp b/tests/PeriodicBoundaryTest.cpp index 20f319c8..4ed5426a 100644 --- a/tests/PeriodicBoundaryTest.cpp +++ b/tests/PeriodicBoundaryTest.cpp @@ -558,7 +558,7 @@ TEST(PeriodicBoundaryMoving, moveXLeft) { const LennardJones f{}; // move to other end - const Particle one({1, 1, 1}, {-2, 0, 0}, 1, 5.0, 1); // in bb + Particle one({1, 1, 1}, {-2, 0, 0}, 1, 5.0, 1); // in bb container.addParticle(one); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 2"; @@ -613,7 +613,8 @@ TEST(PeriodicBoundaryMoving, moveXRight) { const LennardJones f{}; // move to other end - const Particle one({8, 1, 1}, {2, 0, 0}, 1, 5.0, 1); // in bb + + Particle one({8, 1, 1}, {2, 0, 0}, 1, 5.0, 1); // in bb container.addParticle(one); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 2"; @@ -668,8 +669,8 @@ TEST(PeriodicBoundaryMoving, moveXDiagonal1) { const LennardJones f{}; // move to other end - const Particle one({8, 8, 1}, {2, 2, 0}, 1, 5.0, 1); - const Particle two({8, 1, 1}, {2, -2, 0}, 1, 5.0, 1); + Particle one({8, 8, 1}, {2, 2, 0}, 1, 5.0, 1); + Particle two({8, 1, 1}, {2, -2, 0}, 1, 5.0, 1); container.addParticle(one); container.addParticle(two); @@ -714,8 +715,8 @@ TEST(PeriodicBoundaryMoving, moveXDiagonal2) { const LennardJones f{}; // move to other end - const Particle one({1, 1, 1}, {-2, -2, 0}, 1, 5.0, 1); - const Particle two({1, 8, 1}, {-2, 2, 0}, 1, 5.0, 1); + Particle one({1, 1, 1}, {-2, -2, 0}, 1, 5.0, 1); + Particle two({1, 8, 1}, {-2, 2, 0}, 1, 5.0, 1); container.addParticle(one); container.addParticle(two); @@ -760,8 +761,8 @@ TEST(PeriodicBoundaryMoving, moveYDiagonal1) { const LennardJones f{}; // move to other end - const Particle one({8, 8, 1}, {2, 2, 0}, 1, 5.0, 1); - const Particle two({8, 1, 1}, {2, -2, 0}, 1, 5.0, 1); + Particle one({8, 8, 1}, {2, 2, 0}, 1, 5.0, 1); + Particle two({8, 1, 1}, {2, -2, 0}, 1, 5.0, 1); container.addParticle(one); container.addParticle(two); @@ -806,8 +807,8 @@ TEST(PeriodicBoundaryMoving, moveYDiagonal2) { const LennardJones f{}; // move to other end - const Particle one({1, 1, 1}, {-2, -2, 0}, 1, 5.0, 1); - const Particle two({1, 8, 1}, {-2, 2, 0}, 1, 5.0, 1); + Particle one({1, 1, 1}, {-2, -2, 0}, 1, 5.0, 1); + Particle two({1, 8, 1}, {-2, 2, 0}, 1, 5.0, 1); container.addParticle(one); container.addParticle(two); @@ -852,7 +853,7 @@ TEST(PeriodicBoundaryMoving, moveYDown) { const LennardJones f{}; // move to other end - const Particle one({1, 1, 1}, {0, -2, 0}, 1, 5.0, 1); // in bb + Particle one({1, 1, 1}, {0, -2, 0}, 1, 5.0, 1); // in bb container.addParticle(one); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 2"; @@ -907,7 +908,7 @@ TEST(PeriodicBoundaryMoving, moveYUp) { const LennardJones f{}; // move to other end - const Particle one({1, 8, 1}, {0, 2, 0}, 1, 5.0, 1); // in bb + Particle one({1, 8, 1}, {0, 2, 0}, 1, 5.0, 1); // in bb container.addParticle(one); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 2"; @@ -962,7 +963,7 @@ TEST(PeriodicBoundaryMoving, moveXYDiagonal1) { const LennardJones f{}; // move to other end - const Particle one({1, 1, 1}, {-2, -2, 0}, 1, 5.0, 1); + Particle one({1, 1, 1}, {-2, -2, 0}, 1, 5.0, 1); container.addParticle(one); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 1"; @@ -1017,7 +1018,7 @@ TEST(PeriodicBoundaryMoving, moveXYDiagonal2) { const LennardJones f{}; // move to other end - const Particle one({8, 1, 1}, {2, -2, 0}, 1, 5.0, 1); + Particle one({8, 1, 1}, {2, -2, 0}, 1, 5.0, 1); container.addParticle(one); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 2"; @@ -1072,7 +1073,7 @@ TEST(PeriodicBoundaryMoving, moveXYDiagonal3) { const LennardJones f{}; // move to other end - const Particle one({1, 8, 1}, {-2, 2, 0}, 1, 5.0, 1); + Particle one({1, 8, 1}, {-2, 2, 0}, 1, 5.0, 1); container.addParticle(one); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 1"; @@ -1127,7 +1128,7 @@ TEST(PeriodicBoundaryMoving, moveXYDiagonal4) { const LennardJones f{}; // move to other end - const Particle one({8, 8, 1}, {2, 2, 0}, 1, 5.0, 1); + Particle one({8, 8, 1}, {2, 2, 0}, 1, 5.0, 1); container.addParticle(one); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 2"; @@ -1182,7 +1183,7 @@ TEST(PeriodicBoundaryMoving, moveZForward) { const LennardJones f{}; // move to other end - const Particle one({1, 1, 1}, {0, 0, -2}, 1, 5.0, 1); // in bb + Particle one({1, 1, 1}, {0, 0, -2}, 1, 5.0, 1); // in bb container.addParticle(one); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 2"; @@ -1237,7 +1238,7 @@ TEST(PeriodicBoundaryMoving, moveZBackward) { const LennardJones f{}; // move to other end - const Particle one({1, 1, 8}, {0, 0, 2}, 1, 5.0, 1); // in bb + Particle one({1, 1, 8}, {0, 0, 2}, 1, 5.0, 1); // in bb container.addParticle(one); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 1"; @@ -1292,7 +1293,7 @@ TEST(PeriodicBoundaryMoving, moveXYZDiagonal) { const LennardJones f{}; // move to other end - const Particle one({8, 8, 8}, {2, 2, 2}, 1, 5.0, 1); // in bb + Particle one({8, 8, 8}, {2, 2, 2}, 1, 5.0, 1); // in bb container.addParticle(one); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 1"; diff --git a/tests/StatisticsTest.cpp b/tests/StatisticsTest.cpp index bc159692..0db2fad1 100644 --- a/tests/StatisticsTest.cpp +++ b/tests/StatisticsTest.cpp @@ -41,9 +41,9 @@ TEST(Statistics, WallThermostat) { Thermostat thermostat(config); - const Particle wall({2, 1, 1}, {1, 1, 1}, 1, 1, 1, -1); - const Particle p({1, 2, 1}, {2, 2, 2}, 1, 1, 1, 1); - const Particle q({1, 1, 2}, {3, 3, 3}, 1, 1, 1, 2); + Particle wall({2, 1, 1}, {1, 1, 1}, 1, 1, 1, -1); + Particle p({1, 2, 1}, {2, 2, 2}, 1, 1, 1, 1); + Particle q({1, 1, 2}, {3, 3, 3}, 1, 1, 1, 2); container.addParticle(wall); container.addParticle(p); container.addParticle(q); @@ -82,9 +82,9 @@ TEST(Statistics, ThermalTemperature) { Thermostat thermostat(config); - const Particle wall({2, 1, 1}, {1, 1, 1}, 1, 1, 1, -1); - const Particle p({1, 2, 1}, {2, 2, 2}, 1, 1, 1, 1); - const Particle q({1, 1, 2}, {3, 3, 3}, 2, 1, 1, 2); + Particle wall({2, 1, 1}, {1, 1, 1}, 1, 1, 1, -1); + Particle p({1, 2, 1}, {2, 2, 2}, 1, 1, 1, 1); + Particle q({1, 1, 2}, {3, 3, 3}, 2, 1, 1, 2); container.addParticle(wall); container.addParticle(p); container.addParticle(q); @@ -122,10 +122,10 @@ TEST(Statistics, bins) { Statistics statistics(3, 1, container, densityFile, velocityFile); - const Particle wall({0.5, 0.5, 0.5}, {1, 1, 1}, 1, 1, 1, -1); - const Particle p({0.5, 0.5, 0.5}, {2, 2, 2}, 1, 1, 1, 1); - const Particle q({0.5, 0.5, 0.5}, {3, 3, 1}, 2, 1, 1, 2); - const Particle r({2.5, 2.5, 0.5}, {4, 3, 3}, 2, 1, 1, 2); + Particle wall({0.5, 0.5, 0.5}, {1, 1, 1}, 1, 1, 1, -1); + Particle p({0.5, 0.5, 0.5}, {2, 2, 2}, 1, 1, 1, 1); + Particle q({0.5, 0.5, 0.5}, {3, 3, 1}, 2, 1, 1, 2); + Particle r({2.5, 2.5, 0.5}, {4, 3, 3}, 2, 1, 1, 2); container.addParticle(wall); container.addParticle(p); diff --git a/tests/ThermostatTest.cpp b/tests/ThermostatTest.cpp index 501638be..ae2b55c3 100644 --- a/tests/ThermostatTest.cpp +++ b/tests/ThermostatTest.cpp @@ -60,7 +60,7 @@ TEST(Thermostat, holding) { if (std::holds_alternative(config)) { const auto& [g, a] = std::get(config); singular_forces.push_back( - std::move(std::make_unique(g, a))); + std::make_unique(g, a)); } else { SpdWrapper::get()->error("Unrecognized singular force"); } @@ -144,7 +144,7 @@ TEST(Thermostat, cooling) { if (std::holds_alternative(config)) { const auto& [g, a] = std::get(config); singular_forces.push_back( - std::move(std::make_unique(g, a))); + std::make_unique(g, a)); } else { SpdWrapper::get()->error("Unrecognized singular force"); } @@ -219,7 +219,7 @@ TEST(Thermostat, heating) { if (std::holds_alternative(config)) { const auto& [g, a] = std::get(config); singular_forces.push_back( - std::move(std::make_unique(g, a))); + std::make_unique(g, a)); } else { SpdWrapper::get()->error("Unrecognized singular force"); } @@ -297,7 +297,7 @@ TEST(Thermostat, gradual) { if (std::holds_alternative(config)) { const auto& [g, a] = std::get(config); singular_forces.push_back( - std::move(std::make_unique(g, a))); + std::make_unique(g, a)); } else { SpdWrapper::get()->error("Unrecognized singular force"); } diff --git a/tests/WallTest.cpp b/tests/WallTest.cpp index 739a1056..e2c6334d 100644 --- a/tests/WallTest.cpp +++ b/tests/WallTest.cpp @@ -62,8 +62,8 @@ TEST(Wall, excludedFromThermostat) { LinkedCellsConfig::BoundaryType::Outflow, }}); - const Particle wall({1, 1, 1}, {1, 1, 1}, 1, 1, 1, -1); - const Particle q({2, 2, 2}, {2, 2, 2}, 1, 1, 1, 1); + Particle wall({1, 1, 1}, {1, 1, 1}, 1, 1, 1, -1); + Particle q({2, 2, 2}, {2, 2, 2}, 1, 1, 1, 1); container.addParticle(wall); container.addParticle(q); diff --git a/tests/XmlReaderTest.cpp b/tests/XmlReaderTest.cpp index 20550c44..45aff5ca 100644 --- a/tests/XmlReaderTest.cpp +++ b/tests/XmlReaderTest.cpp @@ -4,7 +4,7 @@ #include "../src/io/file/in/xml/XmlReader.h" -#include "io/file/in/xml/input.cxx" // <- this is necessary at least on clang +// #include "io/file/in/xml/input.cxx" // <- this is necessary at least on clang #include "io/file/in/xml/input.hxx" #include "io/file/out/checkpoint-schema.cxx" #include "io/file/out/checkpoint-schema.hxx" From 666cc4f86e15ae73853e1b53b595dba7f18fc5a7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Mon, 27 Jan 2025 22:40:34 +0100 Subject: [PATCH 072/136] remove some debug statements for profiling reasons --- input/week5_actual3.xml | 5 ++- src/CMakeLists.txt | 3 ++ src/MolSim.cpp | 44 ++++++++++---------- src/defs/Generators/MembraneGenerator.cpp | 2 +- src/defs/containers/LinkedCellsContainer.cpp | 22 +++++----- src/forces/TruncatedLennardJones.cpp | 10 ++--- 6 files changed, 46 insertions(+), 40 deletions(-) diff --git a/input/week5_actual3.xml b/input/week5_actual3.xml index df85a1f2..499adaf2 100644 --- a/input/week5_actual3.xml +++ b/input/week5_actual3.xml @@ -34,7 +34,10 @@ - + + -12.44 + 1 + 0.0005 100 diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 6eae5f3d..34e5ee7b 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -1,5 +1,7 @@ include_directories(${CMAKE_CURRENT_SOURCE_DIR}) +find_package(OpenMP REQUIRED) + ##### Collect all cpp files except MolSim.cpp ##### file(GLOB_RECURSE MY_SRC "${CMAKE_CURRENT_SOURCE_DIR}/*.cpp" @@ -23,6 +25,7 @@ target_link_libraries(MolSimLib PUBLIC xerces-c spdlog::spdlog + OpenMP::OpenMP_CXX ) target_compile_features(MolSimLib diff --git a/src/MolSim.cpp b/src/MolSim.cpp index b54b51c7..8d2ce578 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -20,7 +20,7 @@ #include "spdlog/stopwatch.h" #include "utils/SpdWrapper.h" #include "utils/Statistics.h" -#undef BENCHMARK + int main(const int argc, char* argv[]) { Arguments arguments = {}; @@ -54,11 +54,11 @@ int main(const int argc, char* argv[]) { // [](const Particle& p) { return p.getType() < 0; }); container = std::make_unique(linked_cells_data); - auto q = particles[0]; - std::cout << "Particle " << q.getId() << " is at mem " << q << std::endl; + // auto q = particles[0]; + // std::cout << "Particle " << q.getId() << " is at mem " << q << std::endl; container->addParticles(particles); - auto p = container->getParticles()[0]; - std::cout << "Particle " << p->getId() << " is at mem " << p << std::endl; + // auto p = container->getParticles()[0]; + // std::cout << "Particle " << p->getId() << " is at mem " << p << std::endl; container->imposeInvariant(); } else if (std::holds_alternative( @@ -69,7 +69,7 @@ int main(const int argc, char* argv[]) { SpdWrapper::get()->error("Unrecognized container type"); throw std::runtime_error("Unrecognized container type"); } - INFO_FMT("Simulation is using {} particles", particles.size()); + // INFO_FMT("Simulation is using {} particles", particles.size()); // assign all forces from the configs @@ -140,25 +140,25 @@ int main(const int argc, char* argv[]) { output_directory + "/" + arguments.statistics_config.velocity_output_location);*/ #endif - auto p2 = container->getParticles()[1]; - for (auto [diag, ref] : p2->getNeighbours()) { - auto dings = reinterpret_cast(ref); - if (dings->getId() == 0) { - SpdWrapper::get()->info( - "Neighbour 0 from Particle 1 has reference location {}", ref); - } - } + // auto p2 = container->getParticles()[1]; + // for (auto [diag, ref] : p2->getNeighbours()) { + // auto dings = reinterpret_cast(ref); + // if (dings->getId() == 0) { + // SpdWrapper::get()->info( + // "Neighbour 0 from Particle 1 has reference location {}", ref); + // } + // } while (current_time <= arguments.t_end) { // TODO REMOVE - if (iteration == 100) { - SpdWrapper::get()->info("test test"); - std::cout << "ahhh" << std::endl; - container->singleIterator([](Particle& p) { - // SpdWrapper::get()->info("particle {} at [{}, {}, {}]", p.getId(), - // p.getX()[0], p.getX()[1], p.getX()[2]); - }); - } + // if (iteration == 100) { + // SpdWrapper::get()->info("test test"); + // std::cout << "ahhh" << std::endl; + // container->singleIterator([](Particle& p) { + // // SpdWrapper::get()->info("particle {} at [{}, {}, {}]", p.getId(), + // // p.getX()[0], p.getX()[1], p.getX()[2]); + // }); + // } verlet_integrator.step(*container); if (arguments.use_thermostat) { diff --git a/src/defs/Generators/MembraneGenerator.cpp b/src/defs/Generators/MembraneGenerator.cpp index 102b9e43..56348a80 100644 --- a/src/defs/Generators/MembraneGenerator.cpp +++ b/src/defs/Generators/MembraneGenerator.cpp @@ -70,7 +70,7 @@ void MembraneGenerator::generate(std::vector &particles) { // So we cant directly emplace here beceause for molecules we need // ownership of the neighbour and therefore the particle later on Particle particle(position, V, m, epsilon, sigma, type); - std::cout << "Particle with id " << particle.getId() << std::endl; + //std::cout << "Particle with id " << particle.getId() << std::endl; // particles.emplace_back(position, V, m, epsilon, sigma, type); // and then we transfer ownership to the particles vector particles.push_back(std::move(particle)); diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 2beae068..888f78f8 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -134,12 +134,12 @@ void LinkedCellsContainer::addParticle(Particle &p) { void LinkedCellsContainer::addParticles( const std::vector &particles) { particles_.reserve(particles.size()); - SpdWrapper::get()->info("Added new particles"); for (Particle p : particles) { - // SpdWrapper::get()->info("Adding Particle with Id : {}", p.getId()); + //SpdWrapper::get()->info("Adding Particle with Id : {}", p.getId()); addParticle(p); } setNeighbourReferences(); + SpdWrapper::get()->info("Added new particles"); } void LinkedCellsContainer::removeParticle(const Particle &p) { @@ -914,9 +914,9 @@ bool LinkedCellsContainer::isDoubleCorner( } void LinkedCellsContainer::setNeighbourReferences() { - auto p3 = &particles_[0]; - std::cout << "in setNeighbours Particle 1 has reference location " << p3 - << std::endl; + //auto p3 = &particles_[0]; + //std::cout << "in setNeighbours Particle 1 has reference location " << p3 + // << std::endl; for (Particle *p : getParticles()) { std::vector> new_neighbours{}; @@ -930,12 +930,12 @@ void LinkedCellsContainer::setNeighbourReferences() { new_neighbours.emplace_back(diag, (size_t)pointer); } - if (new_p->getId() == 0) { - size_t *pointer = (size_t *)new_p; - std::cout << "P0 is at " << new_p << " or " << pointer << " or " - << ((size_t)(pointer)) << std::endl; - std::cout << "P0 is at actually at " << p3 << std::endl; - } + // if (new_p->getId() == 0) { + // size_t *pointer = (size_t *)new_p; + // std::cout << "P0 is at " << new_p << " or " << pointer << " or " + // << ((size_t)(pointer)) << std::endl; + // std::cout << "P0 is at actually at " << p3 << std::endl; + // } } } diff --git a/src/forces/TruncatedLennardJones.cpp b/src/forces/TruncatedLennardJones.cpp index adebe0fd..29bdd34b 100644 --- a/src/forces/TruncatedLennardJones.cpp +++ b/src/forces/TruncatedLennardJones.cpp @@ -16,17 +16,17 @@ dvec3 TruncatedLennardJones::directionalForce(Particle& p1, return {0, 0, 0}; } }*/ - INFO("Entered LennardJonesForce") + //INFO("Entered LennardJonesForce") const dvec3 rv = p2.getX() - p1.getX(); const double r = ArrayUtils::L2Norm(rv); const double sigma = (p1.getSigma() + p2.getSigma()) / 2; - INFO_FMT("Distance {}", r) - INFO_FMT("Sigma * C {}", sigma * 1.1225) + //INFO_FMT("Distance {}", r) + //INFO_FMT("Sigma * C {}", sigma * 1.1225) if (r >= sigma * 1.22462048309) { - INFO("Returning 000") + //INFO("Returning 000") return {0, 0, 0}; } - INFO("Made past loop") + //INFO("Made past loop") const double epsilon = std::sqrt(p1.getEpsilon() * p2.getEpsilon()); const double sr = sigma / r; const double sr6 = std::pow(sr, 6); From 203174c39e7ded46840164f5f42fefc7bd2ba70b Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Mon, 27 Jan 2025 22:49:17 +0100 Subject: [PATCH 073/136] add is_membrane --- src/defs/Simulation.h | 9 +++------ src/defs/containers/LinkedCellsContainer.cpp | 11 ++++++----- src/defs/containers/LinkedCellsContainer.h | 4 +++- src/io/file/in/xml/XmlReader.cpp | 7 +++++++ 4 files changed, 19 insertions(+), 12 deletions(-) diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index 4641f766..e21796e0 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -34,6 +34,7 @@ struct LinkedCellsConfig { BoundaryType z_high; BoundaryType z_low; } boundary_config; + bool is_membrane = false; }; /** @@ -51,8 +52,6 @@ struct SingularGravityConfig { int axis{}; }; - - /** * @brief holds the harmonic force parameters */ @@ -106,8 +105,6 @@ struct SphereoidGeneratorConfig { double mv{}; const bool two_d{}; SphereoidGeneratorConfig() = default; - - }; struct CuboidGeneratorConfig { @@ -122,7 +119,6 @@ struct CuboidGeneratorConfig { const int type{}; const bool two_d{}; CuboidGeneratorConfig() = default; - }; struct MembraneGeneratorConfig { @@ -210,7 +206,8 @@ inline void printConfiguration(const Arguments& args) { if (std::holds_alternative(args.container_data)) { logger->info("Container Type: Linked Cells"); - const auto& [domain, cutoff_radius, boundary_type, boundary_config] = + const auto& [domain, cutoff_radius, boundary_type, boundary_config, + is_membrane] = std::get(args.container_data); logger->info("-- Domain: ({}, {}, {})", domain[0], domain[1], domain[2]); logger->info("-- Cutoff Radius: {}", cutoff_radius); diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 888f78f8..b93cee62 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -95,7 +95,8 @@ LinkedCellsContainer::LinkedCellsContainer( linked_cells_config.boundary_config.z_low, linked_cells_config.boundary_config.z_high, }; - + is_membrane = linked_cells_config.is_membrane; + INFO_FMT("Using membranes is {}", is_membrane); // TODO // const auto &[ids, time, force_values, dims] = // linked_cells_config.index_force_config; index_force = IndexForce(ids, time, @@ -135,7 +136,7 @@ void LinkedCellsContainer::addParticles( const std::vector &particles) { particles_.reserve(particles.size()); for (Particle p : particles) { - //SpdWrapper::get()->info("Adding Particle with Id : {}", p.getId()); + // SpdWrapper::get()->info("Adding Particle with Id : {}", p.getId()); addParticle(p); } setNeighbourReferences(); @@ -914,9 +915,9 @@ bool LinkedCellsContainer::isDoubleCorner( } void LinkedCellsContainer::setNeighbourReferences() { - //auto p3 = &particles_[0]; - //std::cout << "in setNeighbours Particle 1 has reference location " << p3 - // << std::endl; + // auto p3 = &particles_[0]; + // std::cout << "in setNeighbours Particle 1 has reference location " << p3 + // << std::endl; for (Particle *p : getParticles()) { std::vector> new_neighbours{}; diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index 5ff7c476..80557769 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -90,6 +90,8 @@ class LinkedCellsContainer final : public ParticleContainer { */ LinkedCellsConfig::BoundaryConfig boundary_config_{}; + bool is_membrane{}; + /** * @brief apply reflective boundary condition to a dimension * @param dimension the problematic dimension @@ -458,7 +460,7 @@ class LinkedCellsContainer final : public ParticleContainer { * @return if cell should be ignored */ [[nodiscard]] inline bool isDoubleCorner(ivec3 cell_coordinate, - std::size_t raw_dimension) const; + std::size_t raw_dimension) const; /** * @brief since the neighbour references are invalid after adding particles, diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 9ebdd69c..d811c690 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -220,6 +220,13 @@ void XmlReader::read(std::vector& particles, mg.generate(particles); std::vector ids = mg.getIndeces(); simulation_parameters.index_force_configs[0].ids = ids; + if (std::holds_alternative( + simulation_parameters.container_data)) { + LinkedCellsConfig linked_cells_config_tmp = + std::get(simulation_parameters.container_data); + linked_cells_config_tmp.is_membrane = true; + simulation_parameters.container_data = linked_cells_config_tmp; + } } } From e60fa36d2c8c781f59ff7666cc8fb1cea55261d2 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Tue, 28 Jan 2025 01:05:11 +0100 Subject: [PATCH 074/136] done first parallelisation --- src/MolSim.cpp | 10 ++++++- src/defs/Simulation.h | 2 ++ src/defs/containers/LinkedCellsContainer.cpp | 28 +++++++++++++------- src/defs/containers/LinkedCellsContainer.h | 7 +++-- 4 files changed, 35 insertions(+), 12 deletions(-) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 8d2ce578..42253909 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -1,5 +1,6 @@ #include #include +#include #include "calc/VerletIntegrator.h" #include "debug/debug_print.h" @@ -69,7 +70,7 @@ int main(const int argc, char* argv[]) { SpdWrapper::get()->error("Unrecognized container type"); throw std::runtime_error("Unrecognized container type"); } - // INFO_FMT("Simulation is using {} particles", particles.size()); + INFO_FMT("Simulation is using {} particles", particles.size()); // assign all forces from the configs @@ -166,6 +167,12 @@ int main(const int argc, char* argv[]) { thermostat->setTemperature(*container); } } + + + if (iteration % 100 == 0) { + SpdWrapper::get()->info("Iteration {}", iteration); + } + #ifdef BENCHMARK // these are the first 1000 iterations for the contest if (iteration == 1000) { const auto first_1_k = std::chrono::high_resolution_clock::now(); @@ -176,6 +183,7 @@ int main(const int argc, char* argv[]) { (1.0 / elapsed.count()); std::cout << "MMUPS for first 1k iterations: " << mups * (1.0 / 1e6) << std::endl; + exit(1); } #endif diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index e21796e0..588eb413 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -7,6 +7,7 @@ #pragma once #include +#include #include "defs/types.h" #include "forces/SingularForce.h" @@ -225,6 +226,7 @@ inline void printConfiguration(const Arguments& args) { } else { logger->info("Container Type: Direct Sum"); } + logger->info("Number of Threads: {}", omp_get_max_threads()); logger->info("============================"); } diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index b93cee62..d7ec0cd4 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -33,6 +33,7 @@ LinkedCellsContainer::LinkedCellsContainer( cells_ = {}; this->cutoff_ = linked_cells_config.cutoff_radius; + this->is_membrane = linked_cells_config.is_membrane; cell_count_ = { std::max(static_cast(std::floor(domain_[0] / cutoff_)), 1), @@ -139,7 +140,12 @@ void LinkedCellsContainer::addParticles( // SpdWrapper::get()->info("Adding Particle with Id : {}", p.getId()); addParticle(p); } - setNeighbourReferences(); + + if (is_membrane) { + SpdWrapper::get()->info("Recalculated the neighbour references"); + setNeighbourReferences(); + } + SpdWrapper::get()->info("Added new particles"); } @@ -500,21 +506,25 @@ void LinkedCellsContainer::computeInteractiveForces( #pragma omp barrier // #pragma omp parallel for schedule(static) #endif - for (size_t i = 1; i < num_threads; i++) { - for (size_t j = 0; j < particle_count_; j++) { - force_buffers[0][j] = force_buffers[0][j] + force_buffers[i][j]; + + // for some reason parallelising this makes it slower, no matter which approach is used +//#pragma omp parallel for collapse(2) + for (size_t j = 0; j < particle_count_; j++) { + for (size_t i = 1; i < num_threads; i++) { +//#pragma omp critical + { force_buffers[0][j] = force_buffers[0][j] + force_buffers[i][j]; } // SpdWrapper::get()->critical("forcebuffer[{}][{}] = {}, {}, {}", i, j, - // force_buffers[i][j][0], force_buffers[i][j][1], - // force_buffers[i][j][2]); } } +//#pragma omp barrier - for (auto &p : particles_) { +#pragma omp parallel for + for (size_t i = 0; i < particles_.size(); ++i) { + Particle &p = particles_[i]; dvec3 f = force_buffers[0][p.getId()]; p.addF(f); - // SpdWrapper::get()->critical("applied force: {}, {}, {}", f[0], f[1], - // f[2]); } +#pragma omp barrier // #endif } diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index 80557769..aa466b26 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -40,6 +40,11 @@ class LinkedCellsContainer final : public ParticleContainer { */ size_t special_particle_count_{}; + /** + * @brief enables the neighbour calculation for membranes + */ + bool is_membrane{}; + /** * @brief * stores the indexes of all halo_cells for faster iteration in the @@ -90,8 +95,6 @@ class LinkedCellsContainer final : public ParticleContainer { */ LinkedCellsConfig::BoundaryConfig boundary_config_{}; - bool is_membrane{}; - /** * @brief apply reflective boundary condition to a dimension * @param dimension the problematic dimension From 096aa1bc1fbf83e93928e0d8d8875595475f14dd Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Tue, 28 Jan 2025 17:25:27 +0100 Subject: [PATCH 075/136] fixing tests v1 --- src/MolSim.cpp | 10 ++-- src/calc/VerletIntegrator.cpp | 9 ---- src/defs/containers/LinkedCellsContainer.cpp | 55 +++++++++++++++----- tests/BoundaryConditionsTest.cpp | 26 ++++----- tests/LinkedCellsContainerTest.cpp | 34 +++++++++--- tests/PeriodicBoundaryTest.cpp | 36 +++++++++---- 6 files changed, 110 insertions(+), 60 deletions(-) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 42253909..08b53250 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -174,16 +174,16 @@ int main(const int argc, char* argv[]) { } #ifdef BENCHMARK // these are the first 1000 iterations for the contest - if (iteration == 1000) { + if (iteration == 10000) { const auto first_1_k = std::chrono::high_resolution_clock::now(); const std::chrono::duration elapsed = first_1_k - start_time; - std::cout << "First 1k iterations took: " << elapsed.count() << " seconds" + std::cout << "First 10k iterations took: " << elapsed.count() << " seconds" << std::endl; - const auto mups = static_cast(number_of_particles) * 1000 * + const auto mups = static_cast(number_of_particles) * 10000 * (1.0 / elapsed.count()); - std::cout << "MMUPS for first 1k iterations: " << mups * (1.0 / 1e6) + std::cout << "MMUPS for first 10k iterations: " << mups * (1.0 / 1e6) << std::endl; - exit(1); + exit(0); } #endif diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index 90407235..a236de4c 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -19,19 +19,10 @@ void VerletIntegrator::step(ParticleContainer& particle_container) const { return; } // ignore position update for walls - dvec3 oldx = p.getX(); const dvec3 new_x = p.getX() + delta_t_ * p.getV() + (delta_t_ * delta_t_ / (2 * p.getM())) * (p.getF()); p.setX(new_x); - - /*if (p.getId() == 874) { - dvec3 deltapos = new_x - oldx; - SpdWrapper::get()->info("874 moved to [{}, {}, {}]", deltapos[0], - deltapos[1], deltapos[2]); - SpdWrapper::get()->info(" with f = [{}, {}, {}]", p.getF()[0], - p.getF()[1], p.getF()[2]); - }*/ }); // reset diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index d7ec0cd4..4705ed79 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -46,12 +46,12 @@ LinkedCellsContainer::LinkedCellsContainer( // safety check that minimum cell count is satisfied so the boundaries work as // expected: - // could be ok, but then reflective calculation has to be disabled, since all + // could be ok, but then periodic calculation has to be disabled, since all // possible pairs are already iterated over for (std::size_t i = 0; i < 2; i++) { if (cell_count_[i] < 3) { SpdWrapper::get()->error( - "Cell count is too small if reflective boundaries are used! If this " + "Cell count is too small if periodic boundaries are used! If this " "is not a testing instance, please exit the simulation"); } } @@ -206,11 +206,20 @@ void LinkedCellsContainer::imposeInvariant() { continue; } // SpdWrapper::get()->info("Imposing on partice with id {}", it->getId()); + ivec3 should_be_cell = cellIndexToCoord(shouldBeIndex); + // SpdWrapper::get()->info( + // "Trying to register p {} at pos [{}, {}, {}] in cell [{}, {}, {}]", + // (*it)->getId(), (*it)->getX()[0], (*it)->getX()[1], + // (*it)->getX()[2], should_be_cell[0], should_be_cell[1], + // should_be_cell[2]); + cells_[shouldBeIndex].push_back(*it); it = cells_[index].erase(it); } } + // SpdWrapper::get()->info("Registered Particles in new cell"); + // apply boundary condition // it is assumed that GhostParticles do not have to persist, so we dont have // to iterate over the halo cells of Reflective Boundaries @@ -285,7 +294,7 @@ void LinkedCellsContainer::pairIterator( // go over all cell indices for (std::size_t cell_index = 0; cell_index < cells_.size(); cell_index++) { - std::vector &cell_particles = cells_[cell_index]; + std::vector cell_particles = cells_[cell_index]; if (cell_particles.empty()) continue; @@ -299,15 +308,23 @@ void LinkedCellsContainer::pairIterator( for (std::size_t j = i + 1; j < cell_particles.size(); ++j) { const dvec3 p = cell_particles[i]->getX(); const dvec3 q = cell_particles[j]->getX(); + SpdWrapper::get()->info("\t{} is at [{}, {}, {}]", cell_particles[i]->getId(), cell_particles[i]->getX()[0], cell_particles[i]->getX()[1], cell_particles[i]->getX()[2]); + SpdWrapper::get()->info("\t{} is at [{}, {}, {}]", cell_particles[j]->getId(), cell_particles[j]->getX()[0], cell_particles[j]->getX()[1], cell_particles[j]->getX()[2]); if (dvec3 d = {p[0] - q[0], p[1] - q[1], p[2] - q[2]}; - d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff_ * cutoff_) + d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff_ * cutoff_) { + SpdWrapper::get()->info("Distance from {} to {} too large [{}, {}, {}]", cell_particles[i]->getId(), cell_particles[j]->getId(), d[0], d[1], d[2]); continue; + } f(*cell_particles[i], *cell_particles[j]); // SpdWrapper::get()->info("Index pair {}/{}", cellParticles[i].getId(), // cellParticles[j].getId()); DEBUG_PRINT_FMT("Intra cell pair: ({}, {})", - cell_particles[i]->getType(), - cell_particles[j]->getType()); + cell_particles[i]->getId(), + cell_particles[j]->getId()); + + SpdWrapper::get()->info("Intra cell pair: ({}, {})", + cell_particles[i]->getId(), + cell_particles[j]->getId()); } } @@ -335,8 +352,8 @@ void LinkedCellsContainer::pairIterator( std::vector &neighbour_particles = cells_[neighbour_index]; if (neighbour_particles.empty()) continue; - for (auto &cell_particle : cell_particles) { - for (auto &neighbour_particle : neighbour_particles) { + for (const auto cell_particle : cell_particles) { + for (const auto neighbour_particle : neighbour_particles) { auto p = cell_particle->getX(); auto q = neighbour_particle->getX(); @@ -507,16 +524,17 @@ void LinkedCellsContainer::computeInteractiveForces( // #pragma omp parallel for schedule(static) #endif - // for some reason parallelising this makes it slower, no matter which approach is used -//#pragma omp parallel for collapse(2) + // for some reason parallelising this makes it slower, no matter which + // approach is used + // #pragma omp parallel for collapse(2) for (size_t j = 0; j < particle_count_; j++) { for (size_t i = 1; i < num_threads; i++) { -//#pragma omp critical + // #pragma omp critical { force_buffers[0][j] = force_buffers[0][j] + force_buffers[i][j]; } // SpdWrapper::get()->critical("forcebuffer[{}][{}] = {}, {}, {}", i, j, } } -//#pragma omp barrier + // #pragma omp barrier #pragma omp parallel for for (size_t i = 0; i < particles_.size(); ++i) { @@ -656,7 +674,8 @@ void LinkedCellsContainer::applyReflectiveBoundary(const size_t dimension) { // Particle, the cutoff is larger than half of sigma_factor * sigma for (const std::size_t cell_index : boundary_direction_cells_[dimension]) { - for (auto &p : cells_[cell_index]) { + SpdWrapper::get()->info("Boundary Cell {}", cell_index); + for (const auto p : cells_[cell_index]) { // check if it is too close double pos = p->getX()[problematic_dimension]; const double boundary_position = domain_[problematic_dimension]; @@ -665,7 +684,10 @@ void LinkedCellsContainer::applyReflectiveBoundary(const size_t dimension) { pos); // if both of them are so small that // they would trigger the boundary, the // simulation itself is already broken - + SpdWrapper::get()->info( + "double dist: {} at [{}, {}, {}] adn v=[{}, {}, {}]", + double_dist_to_boundary, p->getX()[0], p->getX()[1], p->getX()[2], + p->getV()[0], p->getV()[1], p->getV()[2]); if (double_dist_to_boundary < sigma_factor * p->getSigma()) { const double force = LennardJones::simpleForce(*p, double_dist_to_boundary); @@ -684,6 +706,11 @@ void LinkedCellsContainer::applyReflectiveBoundary(const size_t dimension) { "Applied Force=[{}, {}, {}] to Particle at [{}, {}, {}]", p->getF()[0], p->getF()[1], p->getF()[2], p->getX()[0], p->getX()[1], p->getX()[2]); + + SpdWrapper::get()->info( + "Applied Force=[{}, {}, {}] to Particle at [{}, {}, {}]", + p->getF()[0], p->getF()[1], p->getF()[2], p->getX()[0], + p->getX()[1], p->getX()[2]); } } } diff --git a/tests/BoundaryConditionsTest.cpp b/tests/BoundaryConditionsTest.cpp index 30184b18..59fbe2a6 100644 --- a/tests/BoundaryConditionsTest.cpp +++ b/tests/BoundaryConditionsTest.cpp @@ -527,8 +527,8 @@ TEST(BoundaryConditions, zlow_Reflective) { */ TEST(BoundaryConditions, zhigh_Reflective) { LinkedCellsContainer container( - {.domain = {3, 90, 3}, // better safe than sorry - .cutoff_radius = 3, + {.domain = {3, 3, 3}, // better safe than sorry + .cutoff_radius = 1, .boundary_config = { LinkedCellsConfig::BoundaryType::Outflow, LinkedCellsConfig::BoundaryType::Outflow, @@ -538,31 +538,31 @@ TEST(BoundaryConditions, zhigh_Reflective) { LinkedCellsConfig::BoundaryType::Outflow, }}); - Particle p({1, 1, 89.3}, {0, 0, 1}, 1, 1, 1); + Particle p({1, 1, 2.3}, {0, 0, 1}, 1, 1, 1); container.addParticle(p); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; // simulate 10.000 steps for a specific delta t to assure that it turned around for (int i = 0; i < 10000; i++) { double delta_t = 0.00005; - container.singleIterator([this, delta_t](Particle& p) { - const dvec3 new_x = p.getX() + delta_t * p.getV() + - (delta_t * delta_t / (2 * p.getM())) * (p.getF()); - p.setX(new_x); + container.singleIterator([this, delta_t](Particle& particle) { + const dvec3 new_x = particle.getX() + delta_t * particle.getV() + + (delta_t * delta_t / (2 * particle.getM())) * (particle.getF()); + particle.setX(new_x); }); - container.singleIterator([](Particle& p) { p.updateForceInTime(); }); + container.singleIterator([](Particle& particle) { particle.updateForceInTime(); }); container.imposeInvariant(); - container.singleIterator([this, delta_t](Particle& p) { + container.singleIterator([this, delta_t](Particle& particle) { const dvec3 new_v = - p.getV() + (delta_t / (2 * p.getM()) * (p.getOldF() + p.getF())); - p.setV(new_v); + particle.getV() + (delta_t / (2 * particle.getM()) * (particle.getOldF() + particle.getF())); + particle.setV(new_v); }); } - container.singleIterator([this](Particle& p) { - DVEC3_NEAR(p.getV(), {0.0, 0.0, -1.0}, "Violated the law of conservation of energy", 1e-5); + container.singleIterator([this](const Particle& particle) { + DVEC3_NEAR(particle.getV(), {0.0, 0.0, -1.0}, "Violated the law of conservation of energy", 1e-5); }); } \ No newline at end of file diff --git a/tests/LinkedCellsContainerTest.cpp b/tests/LinkedCellsContainerTest.cpp index 93e550ee..22fe12cc 100644 --- a/tests/LinkedCellsContainerTest.cpp +++ b/tests/LinkedCellsContainerTest.cpp @@ -244,7 +244,7 @@ TEST(LinkedCellsContainer, singleIterator) { if total generated pair count is the same as in reference impl) */ TEST(LinkedCellsContainer, pairIterator) { - LinkedCellsConfig config = {.domain = {10, 10, 10}, + constexpr LinkedCellsConfig config = {.domain = {10, 10, 10}, .cutoff_radius = 5, .boundary_config = { .x_high = LinkedCellsConfig::Outflow, @@ -258,9 +258,15 @@ TEST(LinkedCellsContainer, pairIterator) { LinkedCellsContainer container(config); std::array particles = { - createParticle(1, 1, 1), createParticle(5, 1, 6), createParticle(7, 7, 8), - createParticle(4, 3, 0), createParticle(5, 0, 5), createParticle(1, 5, 2), - createParticle(9, 6, 4), createParticle(2, 1, 1), createParticle(3, 0, 0), + createParticle(1, 1, 1), + createParticle(5, 1, 6), + createParticle(7, 7, 8), + createParticle(4, 3, 0), + createParticle(5, 0, 5), + createParticle(1, 5, 2), + createParticle(9, 6, 4), + createParticle(2, 1, 1), + createParticle(3, 0, 0), createParticle(0, 6, 1)}; for (std::size_t i = 0; i < particles.size(); i++) { @@ -286,17 +292,29 @@ TEST(LinkedCellsContainer, pairIterator) { } } + + std::cout << "Pairs are: " << std::endl; + for (auto pair : pairs) { + std::cout << pair[0]->getId() << " and " << pair[1]->getId() << std::endl; + } + std::cout << "-------------" << std::endl; + + int count = 0; - container.pairIterator([&pairs, &count](Particle& p, Particle& q) { + container.pairIterator([&pairs, &count](const Particle& p, + const Particle& q) { count++; + std::cout<< "count is now " << count << std::endl; + + std::cout << p.getId() << " and " << q.getId() << std::endl; for (auto & pair : pairs) { - if ((*pair[0] == p && *pair[1] == q) || - (*pair[0] == q && *pair[1] == p)) + if ((pair[0]->getId() == p.getId() && pair[1]->getId() == q.getId()) || + (pair[0]->getId() == q.getId() && pair[1]->getId() == p.getId())) return; } - EXPECT_TRUE(false) << "Pair Iterator produced a invalid pair"; + FAIL() << "Pair Iterator produced an invalid pair " << p.getId() << " and " << q.getId(); }); EXPECT_EQ(count, pairs.size()) diff --git a/tests/PeriodicBoundaryTest.cpp b/tests/PeriodicBoundaryTest.cpp index 4ed5426a..51e72fb2 100644 --- a/tests/PeriodicBoundaryTest.cpp +++ b/tests/PeriodicBoundaryTest.cpp @@ -655,7 +655,7 @@ TEST(PeriodicBoundaryMoving, moveXRight) { * tests that particles can move through the x periodic boundary */ TEST(PeriodicBoundaryMoving, moveXDiagonal1) { - LinkedCellsContainer container({.domain = {9, 9, 3}, + LinkedCellsContainer container({.domain = {9, 9, 9}, .cutoff_radius = 3, .boundary_config = { LinkedCellsConfig::BoundaryType::Periodic, @@ -672,29 +672,39 @@ TEST(PeriodicBoundaryMoving, moveXDiagonal1) { Particle one({8, 8, 1}, {2, 2, 0}, 1, 5.0, 1); Particle two({8, 1, 1}, {2, -2, 0}, 1, 5.0, 1); + std::cout << "Adding Particles" << std::endl; container.addParticle(one); container.addParticle(two); EXPECT_EQ(container.size(), 2) << "Number of Particles is not 2"; + SpdWrapper::get()->info("Starting test"); + std::cout << "Starting Test" << std::endl; + + double delta_t = 1; container.singleIterator([this, delta_t](Particle& p) { const dvec3 new_x = p.getX() + delta_t * p.getV() + (delta_t * delta_t / (2 * p.getM())) * (p.getF()); p.setX(new_x); + std::cout << "setting p " << p.getId() << " new_x [" << new_x[0] << "," << new_x[1] << "," << new_x[2] << "]" << std::endl; }); - container.singleIterator([](Particle& p) { p.updateForceInTime(); }); + SpdWrapper::get()->info("Positions Updated"); + std::cout << "Positions Updated" << std::endl; container.imposeInvariant(); + SpdWrapper::get()->info("Invariant Imposed"); + std::cout << "Invariant Imposed" << std::endl; - container.singleIterator([this, delta_t](Particle& p) { - const dvec3 new_v = - p.getV() + (delta_t / (2 * p.getM()) * (p.getOldF() + p.getF())); - p.setV(new_v); - }); - container.singleIterator( - [this](Particle& p) { FAIL() << "Particle should have been deleted"; }); + + + for (const auto& c : container.getCells()) { + for (const auto p : c) { + SpdWrapper::get()->info("p {} is at [{}, {}, {}]", p->getId(), p->getX()[0], p->getX()[1], p->getX()[2]); + FAIL() << "Particle should have been deleted"; + } + } } /** @@ -739,8 +749,12 @@ TEST(PeriodicBoundaryMoving, moveXDiagonal2) { p.setV(new_v); }); - container.singleIterator( - [this](Particle& p) { FAIL() << "Particle should have been deleted"; }); + for (const auto& c : container.getCells()) { + for (const auto p : c) { + SpdWrapper::get()->info("p {} is at [{}, {}, {}]", p->getId(), p->getX()[0], p->getX()[1], p->getX()[2]); + FAIL() << "Particle should have been deleted"; + } + } } /** From 58030fc6c1be8261bdae09c8aa1c062cc23a4676 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Tue, 28 Jan 2025 18:17:12 +0100 Subject: [PATCH 076/136] all tests pass now, technically they did not fail before however new calls were needed for testing --- input/week43checkpoint.xml | 5 +- input/week43checkpointperiodic.xml | 5 +- input/week43periodic.xml | 5 +- input/week53.xml | 5 +- input/week53_1_2xg.xml | 5 +- input/week53_2_4xg.xml | 5 +- input/week53_3_8xg.xml | 5 +- input/week53_4_quarterxg.xml | 5 +- input/week53_5_fluid.xml | 5 +- input/week53_5_wall.xml | 5 +- input/week53_6_fluid.xml | 5 +- input/week53_6_wall.xml | 5 +- input/week53_7_fluid.xml | 6 +- input/week53_7_wall.xml | 6 +- input/week54_small_profiling.xml | 6 +- src/defs/containers/DirectSumContainer.cpp | 20 ++++++ src/defs/containers/DirectSumContainer.h | 5 +- src/defs/containers/LinkedCellsContainer.cpp | 24 +++----- src/defs/containers/LinkedCellsContainer.h | 14 +++-- src/defs/containers/ParticleContainer.h | 7 +-- tests/BoundaryConditionsTest.cpp | 26 ++++---- tests/LinkedCellsContainerTest.cpp | 41 +++++------- tests/PeriodicAndReflectiveCornerTest.cpp | 2 +- tests/PeriodicBoundaryTest.cpp | 65 +++++++++++--------- tests/StatisticsTest.cpp | 20 +++--- tests/ThermostatTest.cpp | 13 ++-- tests/VerletIntegratorTest.cpp | 9 ++- tests/WallTest.cpp | 6 +- 28 files changed, 186 insertions(+), 144 deletions(-) diff --git a/input/week43checkpoint.xml b/input/week43checkpoint.xml index 265f9269..38fbcf55 100644 --- a/input/week43checkpoint.xml +++ b/input/week43checkpoint.xml @@ -34,7 +34,10 @@ - + + -12.44 + 1 + 0.0005 15 diff --git a/input/week43checkpointperiodic.xml b/input/week43checkpointperiodic.xml index 9be7947e..998618f8 100644 --- a/input/week43checkpointperiodic.xml +++ b/input/week43checkpointperiodic.xml @@ -34,7 +34,10 @@ - + + -12.44 + 1 + 0.0005 15 diff --git a/input/week43periodic.xml b/input/week43periodic.xml index b3623958..35fb0004 100644 --- a/input/week43periodic.xml +++ b/input/week43periodic.xml @@ -34,7 +34,10 @@ - + + -12.44 + 1 + 0.0005 40 diff --git a/input/week53.xml b/input/week53.xml index 117a5ec6..3dbca66c 100644 --- a/input/week53.xml +++ b/input/week53.xml @@ -34,7 +34,10 @@ - + + -0.8 + 1 + 0.0005 500 diff --git a/input/week53_1_2xg.xml b/input/week53_1_2xg.xml index e9c101a1..2093ad45 100644 --- a/input/week53_1_2xg.xml +++ b/input/week53_1_2xg.xml @@ -34,7 +34,10 @@ - + + -1.6 + 1 + 0.0005 500 diff --git a/input/week53_2_4xg.xml b/input/week53_2_4xg.xml index f1b8baa0..b7c5e181 100644 --- a/input/week53_2_4xg.xml +++ b/input/week53_2_4xg.xml @@ -34,7 +34,10 @@ - + + -3.2 + 1 + 0.0005 500 diff --git a/input/week53_3_8xg.xml b/input/week53_3_8xg.xml index 893626a6..23fdb0e0 100644 --- a/input/week53_3_8xg.xml +++ b/input/week53_3_8xg.xml @@ -34,7 +34,10 @@ - + + -6.4 + 1 + 0.0005 500 diff --git a/input/week53_4_quarterxg.xml b/input/week53_4_quarterxg.xml index b396f25d..fae336d3 100644 --- a/input/week53_4_quarterxg.xml +++ b/input/week53_4_quarterxg.xml @@ -34,7 +34,10 @@ - + + -0.2 + 1 + 0.0005 500 diff --git a/input/week53_5_fluid.xml b/input/week53_5_fluid.xml index c3f1f003..6a7204a3 100644 --- a/input/week53_5_fluid.xml +++ b/input/week53_5_fluid.xml @@ -34,7 +34,10 @@ - + + -0.8 + 1 + 0.0005 500 diff --git a/input/week53_5_wall.xml b/input/week53_5_wall.xml index b58f38f7..1311d00a 100644 --- a/input/week53_5_wall.xml +++ b/input/week53_5_wall.xml @@ -34,7 +34,10 @@ - + + -0.8 + 1 + 0.0005 500 diff --git a/input/week53_6_fluid.xml b/input/week53_6_fluid.xml index 17a8a645..cee5ce57 100644 --- a/input/week53_6_fluid.xml +++ b/input/week53_6_fluid.xml @@ -34,7 +34,10 @@ - + + -0.8 + 1 + 0.0005 500 diff --git a/input/week53_6_wall.xml b/input/week53_6_wall.xml index 2eb31c2c..ebfbd14b 100644 --- a/input/week53_6_wall.xml +++ b/input/week53_6_wall.xml @@ -34,7 +34,10 @@ - + + -0.8 + 1 + 0.0005 500 diff --git a/input/week53_7_fluid.xml b/input/week53_7_fluid.xml index 65c32b33..fb53beb5 100644 --- a/input/week53_7_fluid.xml +++ b/input/week53_7_fluid.xml @@ -34,8 +34,10 @@ - - + + -0.8 + 1 + 0.0005 500 false diff --git a/input/week53_7_wall.xml b/input/week53_7_wall.xml index a41d0b8d..a1053c43 100644 --- a/input/week53_7_wall.xml +++ b/input/week53_7_wall.xml @@ -34,8 +34,10 @@ - - + + -0.8 + 1 + 0.0005 500 false diff --git a/input/week54_small_profiling.xml b/input/week54_small_profiling.xml index 92d8edcc..748b5017 100644 --- a/input/week54_small_profiling.xml +++ b/input/week54_small_profiling.xml @@ -34,8 +34,10 @@ - - + + -0.8 + 1 + 0.0005 10 false diff --git a/src/defs/containers/DirectSumContainer.cpp b/src/defs/containers/DirectSumContainer.cpp index 7a3b3a4a..1cbb527a 100644 --- a/src/defs/containers/DirectSumContainer.cpp +++ b/src/defs/containers/DirectSumContainer.cpp @@ -100,3 +100,23 @@ ivec3 DirectSumContainer::getDomain() { SPDLOG_TRACE("DirectSumContainer::getDomain()"); return {-1, -1, -1}; } + +void DirectSumContainer::computeInteractiveForces( + const std::vector>& interactive_forces) { + // note that the upper tri-diag matrix is iterated over + for (size_t i = 0; i < particles_.size(); ++i) { + for (size_t j = i + 1; j < particles_.size(); ++j) { + dvec3 f12 = {0.0, 0.0, 0.0}; + for (auto &force : interactive_forces) { + // INFO("IN LOOOOPS") + dvec3 ftmp = + force->directionalForce(particles_[i], particles_[j]); + // InfoVec("computed force ", ftmp); + f12 = f12 + ftmp; + } + particles_[i].addF(f12); + particles_[j].subF(f12); + } + } +} + diff --git a/src/defs/containers/DirectSumContainer.h b/src/defs/containers/DirectSumContainer.h index 907f5a80..00c651e8 100644 --- a/src/defs/containers/DirectSumContainer.h +++ b/src/defs/containers/DirectSumContainer.h @@ -34,7 +34,7 @@ class DirectSumContainer final : public ParticleContainer { * @brief Add a particle to the container * @param p Particle to be added */ - void addParticle(Particle& p) override; + void addParticle(Particle& p); /** * @brief Add a vector of particles to the container @@ -89,8 +89,7 @@ class DirectSumContainer final : public ParticleContainer { //TODO: implement? void computeInteractiveForces( - const std::vector>& interactive_forces) override {} - + const std::vector>& interactive_forces) override; //TODO: implement? void computeSingularForces(const std::vector>& singular_forces) override {} diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 4705ed79..192742e9 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -308,11 +308,8 @@ void LinkedCellsContainer::pairIterator( for (std::size_t j = i + 1; j < cell_particles.size(); ++j) { const dvec3 p = cell_particles[i]->getX(); const dvec3 q = cell_particles[j]->getX(); - SpdWrapper::get()->info("\t{} is at [{}, {}, {}]", cell_particles[i]->getId(), cell_particles[i]->getX()[0], cell_particles[i]->getX()[1], cell_particles[i]->getX()[2]); - SpdWrapper::get()->info("\t{} is at [{}, {}, {}]", cell_particles[j]->getId(), cell_particles[j]->getX()[0], cell_particles[j]->getX()[1], cell_particles[j]->getX()[2]); if (dvec3 d = {p[0] - q[0], p[1] - q[1], p[2] - q[2]}; d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff_ * cutoff_) { - SpdWrapper::get()->info("Distance from {} to {} too large [{}, {}, {}]", cell_particles[i]->getId(), cell_particles[j]->getId(), d[0], d[1], d[2]); continue; } f(*cell_particles[i], *cell_particles[j]); @@ -321,10 +318,6 @@ void LinkedCellsContainer::pairIterator( DEBUG_PRINT_FMT("Intra cell pair: ({}, {})", cell_particles[i]->getId(), cell_particles[j]->getId()); - - SpdWrapper::get()->info("Intra cell pair: ({}, {})", - cell_particles[i]->getId(), - cell_particles[j]->getId()); } } @@ -674,7 +667,6 @@ void LinkedCellsContainer::applyReflectiveBoundary(const size_t dimension) { // Particle, the cutoff is larger than half of sigma_factor * sigma for (const std::size_t cell_index : boundary_direction_cells_[dimension]) { - SpdWrapper::get()->info("Boundary Cell {}", cell_index); for (const auto p : cells_[cell_index]) { // check if it is too close double pos = p->getX()[problematic_dimension]; @@ -684,10 +676,10 @@ void LinkedCellsContainer::applyReflectiveBoundary(const size_t dimension) { pos); // if both of them are so small that // they would trigger the boundary, the // simulation itself is already broken - SpdWrapper::get()->info( - "double dist: {} at [{}, {}, {}] adn v=[{}, {}, {}]", - double_dist_to_boundary, p->getX()[0], p->getX()[1], p->getX()[2], - p->getV()[0], p->getV()[1], p->getV()[2]); + // SpdWrapper::get()->info( + // "double dist: {} at [{}, {}, {}] adn v=[{}, {}, {}]", + // double_dist_to_boundary, p->getX()[0], p->getX()[1], p->getX()[2], + // p->getV()[0], p->getV()[1], p->getV()[2]); if (double_dist_to_boundary < sigma_factor * p->getSigma()) { const double force = LennardJones::simpleForce(*p, double_dist_to_boundary); @@ -707,10 +699,10 @@ void LinkedCellsContainer::applyReflectiveBoundary(const size_t dimension) { p->getF()[0], p->getF()[1], p->getF()[2], p->getX()[0], p->getX()[1], p->getX()[2]); - SpdWrapper::get()->info( - "Applied Force=[{}, {}, {}] to Particle at [{}, {}, {}]", - p->getF()[0], p->getF()[1], p->getF()[2], p->getX()[0], - p->getX()[1], p->getX()[2]); + // SpdWrapper::get()->info( + // "Applied Force=[{}, {}, {}] to Particle at [{}, {}, {}]", + // p->getF()[0], p->getF()[1], p->getF()[2], p->getX()[0], + // p->getX()[1], p->getX()[2]); } } } diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index aa466b26..12482e21 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -143,6 +143,13 @@ class LinkedCellsContainer final : public ParticleContainer { {-1, -1, 1}}}, }}; + /** + * @brief Add a particle to the container + * @param p Particle to be added + * @note Does not impose the invariant automatically! + */ + void addParticle(Particle& p); + public: /** * 6th root of 2 @@ -166,12 +173,7 @@ class LinkedCellsContainer final : public ParticleContainer { */ ~LinkedCellsContainer() override = default; - /** - * @brief Add a particle to the container - * @param p Particle to be added - * @note Does not impose the invariant automatically! - */ - void addParticle(Particle& p) override; + /** * @brief Add a vector of particles to the container diff --git a/src/defs/containers/ParticleContainer.h b/src/defs/containers/ParticleContainer.h index 2b8762a8..0bea243b 100644 --- a/src/defs/containers/ParticleContainer.h +++ b/src/defs/containers/ParticleContainer.h @@ -22,15 +22,10 @@ class ParticleContainer { */ virtual ~ParticleContainer() = default; - /** - * @brief Add a particle to the particle system. - * @param p Particle to be added. - */ - virtual void addParticle(Particle& p) = 0; - virtual void addParticles(const std::vector& particles) = 0; /** * @brief Remove a particle from the particle system. + * DO NOT USE, JUST FOR TESTING! * @param p Particle to be removed. */ virtual void removeParticle(const Particle& p) = 0; diff --git a/tests/BoundaryConditionsTest.cpp b/tests/BoundaryConditionsTest.cpp index 59fbe2a6..c80a1e42 100644 --- a/tests/BoundaryConditionsTest.cpp +++ b/tests/BoundaryConditionsTest.cpp @@ -129,7 +129,7 @@ TEST(BoundaryConditions, Idempotence_Outflow) { container.imposeInvariant(); EXPECT_EQ(container.size(), 0) << "Number of Particles is not 0"; - container.addParticle(p); + container.addParticles({p}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 1"; container.imposeInvariant(); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 1"; @@ -152,7 +152,7 @@ TEST(BoundaryConditions, xhigh_Outflow) { }}); Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); - container.addParticle(p); + container.addParticles({p}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; container.singleIterator([this](Particle& p) { p.setX({4, 1, 1}); }); @@ -179,7 +179,7 @@ TEST(BoundaryConditions, xlow_Outflow) { }}); Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); - container.addParticle(p); + container.addParticles({p}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; container.singleIterator([this](Particle& p) { p.setX({-1, 1, 1}); }); @@ -206,7 +206,7 @@ TEST(BoundaryConditions, yhigh_Outflow) { }}); Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); - container.addParticle(p); + container.addParticles({p}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; container.singleIterator([this](Particle& p) { p.setX({1, 4, 1}); }); @@ -233,7 +233,7 @@ TEST(BoundaryConditions, ylow_Outflow) { }}); Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); - container.addParticle(p); + container.addParticles({p}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; container.singleIterator([this](Particle& p) { p.setX({1, -1, 1}); }); @@ -260,7 +260,7 @@ TEST(BoundaryConditions, zhigh_Outflow) { }}); Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); - container.addParticle(p); + container.addParticles({p}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; container.singleIterator([this](Particle& p) { p.setX({1, 1, 4}); }); @@ -287,7 +287,7 @@ TEST(BoundaryConditions, zlow_Outflow) { }}); Particle p({1, 1, 1}, {0, 0, 0}, 1, 1, 1); - container.addParticle(p); + container.addParticles({p}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; container.singleIterator([this](Particle& p) { p.setX({1, 1, -1}); }); @@ -314,7 +314,7 @@ TEST(BoundaryConditions, xlow_Reflective) { }}); Particle p({0.7, 1, 1}, {-1, 0, 0}, 1, 1, 1); - container.addParticle(p); + container.addParticles({p}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; // simulate 10.000 steps for a specific delta t to assure that it turned around @@ -359,7 +359,7 @@ TEST(BoundaryConditions, xhigh_Reflective) { }}); Particle p({89.3, 1, 1}, {1, 0, 0}, 1, 1, 1); - container.addParticle(p); + container.addParticles({p}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; // simulate 10.000 steps for a specific delta t to assure that it turned around @@ -404,7 +404,7 @@ TEST(BoundaryConditions, ylow_Reflective) { }}); Particle p({1, 0.7, 1}, {0, -1, 0}, 1, 1, 1); - container.addParticle(p); + container.addParticles({p}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; // simulate 10.000 steps for a specific delta t to assure that it turned around @@ -449,7 +449,7 @@ TEST(BoundaryConditions, yhigh_Reflective) { }}); Particle p({1, 89.3, 1}, {0, 1, 0}, 1, 1, 1); - container.addParticle(p); + container.addParticles({p}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; // simulate 10.000 steps for a specific delta t to assure that it turned around @@ -494,7 +494,7 @@ TEST(BoundaryConditions, zlow_Reflective) { }}); Particle p({1, 1, 0.7}, {0, 0, -1}, 1, 1, 1); - container.addParticle(p); + container.addParticles({p}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; // simulate 10.000 steps for a specific delta t to assure that it turned around @@ -539,7 +539,7 @@ TEST(BoundaryConditions, zhigh_Reflective) { }}); Particle p({1, 1, 2.3}, {0, 0, 1}, 1, 1, 1); - container.addParticle(p); + container.addParticles({p}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; // simulate 10.000 steps for a specific delta t to assure that it turned around diff --git a/tests/LinkedCellsContainerTest.cpp b/tests/LinkedCellsContainerTest.cpp index 22fe12cc..f1ce3154 100644 --- a/tests/LinkedCellsContainerTest.cpp +++ b/tests/LinkedCellsContainerTest.cpp @@ -183,7 +183,7 @@ TEST(LinkedCellsContainer, Size_addParticle_and_removeParticle) { << "Freshly instantiated LinkedCellsContainer is not empty."; Particle p = createParticle(1, 1, 1); - container.addParticle(p); + container.addParticles({p}); EXPECT_EQ(container.size(), 1) << ".addParticle() did not increase .size() by 1."; @@ -216,9 +216,9 @@ TEST(LinkedCellsContainer, singleIterator) { Particle p2 = createParticle(5, 1, 6); Particle p3 = createParticle(7, 7, 8); - container.addParticle(p1); - container.addParticle(p2); - container.addParticle(p3); + container.addParticles({p1}); + container.addParticles({p2}); + container.addParticles({p3}); EXPECT_EQ(container.size(), 3) << "container particle count not matching after adding 3 particles."; @@ -257,7 +257,7 @@ TEST(LinkedCellsContainer, pairIterator) { LinkedCellsContainer container(config); - std::array particles = { + std::vector particles = { createParticle(1, 1, 1), createParticle(5, 1, 6), createParticle(7, 7, 8), @@ -269,9 +269,7 @@ TEST(LinkedCellsContainer, pairIterator) { createParticle(3, 0, 0), createParticle(0, 6, 1)}; - for (std::size_t i = 0; i < particles.size(); i++) { - container.addParticle(particles[i]); - } + container.addParticles(particles); EXPECT_EQ(container.size(), particles.size()) << "container particle count not matching after adding 4 particles."; @@ -292,21 +290,10 @@ TEST(LinkedCellsContainer, pairIterator) { } } - - std::cout << "Pairs are: " << std::endl; - for (auto pair : pairs) { - std::cout << pair[0]->getId() << " and " << pair[1]->getId() << std::endl; - } - std::cout << "-------------" << std::endl; - - int count = 0; container.pairIterator([&pairs, &count](const Particle& p, const Particle& q) { count++; - std::cout<< "count is now " << count << std::endl; - - std::cout << p.getId() << " and " << q.getId() << std::endl; for (auto & pair : pairs) { if ((pair[0]->getId() == p.getId() && pair[1]->getId() == q.getId()) || @@ -343,10 +330,10 @@ TEST(LinkedCellsContainer, boundaryIterator) { Particle p3 = createParticle(0, 9, 3); Particle p4 = createParticle(4, 4, 4); - container.addParticle(p1); - container.addParticle(p2); - container.addParticle(p3); - container.addParticle(p4); + container.addParticles({p1}); + container.addParticles({p2}); + container.addParticles({p3}); + container.addParticles({p4}); container.boundaryIterator([&p1, &p2, &p3, &p4](Particle& p) { EXPECT_TRUE(p == p1 || p == p2 || p == p3 || !(p == p4)); @@ -375,10 +362,10 @@ TEST(LinkedCellsContainer, haloIterator) { Particle p3 = createParticle(0, 11, 0); Particle p4 = createParticle(0, 0, 0); - container.addParticle(p1); - container.addParticle(p2); - container.addParticle(p3); - container.addParticle(p4); + container.addParticles({p1}); + container.addParticles({p2}); + container.addParticles({p3}); + container.addParticles({p4}); container.haloIterator([&p1, &p2, &p3, &p4](Particle& p) { EXPECT_TRUE(p == p1 || p == p2 || p == p3 || !(p == p4)); diff --git a/tests/PeriodicAndReflectiveCornerTest.cpp b/tests/PeriodicAndReflectiveCornerTest.cpp index dce5939c..fe25498d 100644 --- a/tests/PeriodicAndReflectiveCornerTest.cpp +++ b/tests/PeriodicAndReflectiveCornerTest.cpp @@ -30,7 +30,7 @@ TEST(PeriodicAndReflective, XPeriodicYReflective) { // move to other end Particle one({8, 8, 1}, {2, 2, 0}, 1, 5.0, 1); // in bb - container.addParticle(one); + container.addParticles({one}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 1"; // simulate 10.000 steps for a specific delta t to assure that it turned diff --git a/tests/PeriodicBoundaryTest.cpp b/tests/PeriodicBoundaryTest.cpp index 51e72fb2..d062f726 100644 --- a/tests/PeriodicBoundaryTest.cpp +++ b/tests/PeriodicBoundaryTest.cpp @@ -560,7 +560,7 @@ TEST(PeriodicBoundaryMoving, moveXLeft) { // move to other end Particle one({1, 1, 1}, {-2, 0, 0}, 1, 5.0, 1); // in bb - container.addParticle(one); + container.addParticles({one}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 2"; double delta_t = 1; @@ -616,7 +616,7 @@ TEST(PeriodicBoundaryMoving, moveXRight) { Particle one({8, 1, 1}, {2, 0, 0}, 1, 5.0, 1); // in bb - container.addParticle(one); + container.addParticles({one}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 2"; double delta_t = 1; @@ -673,20 +673,19 @@ TEST(PeriodicBoundaryMoving, moveXDiagonal1) { Particle two({8, 1, 1}, {2, -2, 0}, 1, 5.0, 1); std::cout << "Adding Particles" << std::endl; - container.addParticle(one); - container.addParticle(two); + container.addParticles({one, two}); EXPECT_EQ(container.size(), 2) << "Number of Particles is not 2"; SpdWrapper::get()->info("Starting test"); std::cout << "Starting Test" << std::endl; - double delta_t = 1; container.singleIterator([this, delta_t](Particle& p) { const dvec3 new_x = p.getX() + delta_t * p.getV() + (delta_t * delta_t / (2 * p.getM())) * (p.getF()); p.setX(new_x); - std::cout << "setting p " << p.getId() << " new_x [" << new_x[0] << "," << new_x[1] << "," << new_x[2] << "]" << std::endl; + std::cout << "setting p " << p.getId() << " new_x [" << new_x[0] << "," + << new_x[1] << "," << new_x[2] << "]" << std::endl; }); SpdWrapper::get()->info("Positions Updated"); @@ -696,12 +695,10 @@ TEST(PeriodicBoundaryMoving, moveXDiagonal1) { SpdWrapper::get()->info("Invariant Imposed"); std::cout << "Invariant Imposed" << std::endl; - - - for (const auto& c : container.getCells()) { for (const auto p : c) { - SpdWrapper::get()->info("p {} is at [{}, {}, {}]", p->getId(), p->getX()[0], p->getX()[1], p->getX()[2]); + SpdWrapper::get()->info("p {} is at [{}, {}, {}]", p->getId(), + p->getX()[0], p->getX()[1], p->getX()[2]); FAIL() << "Particle should have been deleted"; } } @@ -728,8 +725,7 @@ TEST(PeriodicBoundaryMoving, moveXDiagonal2) { Particle one({1, 1, 1}, {-2, -2, 0}, 1, 5.0, 1); Particle two({1, 8, 1}, {-2, 2, 0}, 1, 5.0, 1); - container.addParticle(one); - container.addParticle(two); + container.addParticles({one, two}); EXPECT_EQ(container.size(), 2) << "Number of Particles is not 2"; double delta_t = 1; @@ -751,7 +747,8 @@ TEST(PeriodicBoundaryMoving, moveXDiagonal2) { for (const auto& c : container.getCells()) { for (const auto p : c) { - SpdWrapper::get()->info("p {} is at [{}, {}, {}]", p->getId(), p->getX()[0], p->getX()[1], p->getX()[2]); + SpdWrapper::get()->info("p {} is at [{}, {}, {}]", p->getId(), + p->getX()[0], p->getX()[1], p->getX()[2]); FAIL() << "Particle should have been deleted"; } } @@ -778,8 +775,7 @@ TEST(PeriodicBoundaryMoving, moveYDiagonal1) { Particle one({8, 8, 1}, {2, 2, 0}, 1, 5.0, 1); Particle two({8, 1, 1}, {2, -2, 0}, 1, 5.0, 1); - container.addParticle(one); - container.addParticle(two); + container.addParticles({one, two}); EXPECT_EQ(container.size(), 2) << "Number of Particles is not 2"; double delta_t = 1; @@ -799,8 +795,13 @@ TEST(PeriodicBoundaryMoving, moveYDiagonal1) { p.setV(new_v); }); - container.singleIterator( - [this](Particle& p) { FAIL() << "Particle should have been deleted"; }); + for (const auto& c : container.getCells()) { + for (const auto p : c) { + SpdWrapper::get()->info("p {} is at [{}, {}, {}]", p->getId(), + p->getX()[0], p->getX()[1], p->getX()[2]); + FAIL() << "Particle should have been deleted"; + } + } } /** @@ -824,8 +825,7 @@ TEST(PeriodicBoundaryMoving, moveYDiagonal2) { Particle one({1, 1, 1}, {-2, -2, 0}, 1, 5.0, 1); Particle two({1, 8, 1}, {-2, 2, 0}, 1, 5.0, 1); - container.addParticle(one); - container.addParticle(two); + container.addParticles({one, two}); EXPECT_EQ(container.size(), 2) << "Number of Particles is not 2"; double delta_t = 1; @@ -845,8 +845,13 @@ TEST(PeriodicBoundaryMoving, moveYDiagonal2) { p.setV(new_v); }); - container.singleIterator( - [this](Particle& p) { FAIL() << "Particle should have been deleted"; }); + for (const auto& c : container.getCells()) { + for (const auto p : c) { + SpdWrapper::get()->info("p {} is at [{}, {}, {}]", p->getId(), + p->getX()[0], p->getX()[1], p->getX()[2]); + FAIL() << "Particle should have been deleted"; + } + } } /** @@ -869,7 +874,7 @@ TEST(PeriodicBoundaryMoving, moveYDown) { // move to other end Particle one({1, 1, 1}, {0, -2, 0}, 1, 5.0, 1); // in bb - container.addParticle(one); + container.addParticles({one}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 2"; double delta_t = 1; @@ -924,7 +929,7 @@ TEST(PeriodicBoundaryMoving, moveYUp) { // move to other end Particle one({1, 8, 1}, {0, 2, 0}, 1, 5.0, 1); // in bb - container.addParticle(one); + container.addParticles({one}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 2"; double delta_t = 1; @@ -979,7 +984,7 @@ TEST(PeriodicBoundaryMoving, moveXYDiagonal1) { // move to other end Particle one({1, 1, 1}, {-2, -2, 0}, 1, 5.0, 1); - container.addParticle(one); + container.addParticles({one}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 1"; double delta_t = 1; @@ -1034,7 +1039,7 @@ TEST(PeriodicBoundaryMoving, moveXYDiagonal2) { // move to other end Particle one({8, 1, 1}, {2, -2, 0}, 1, 5.0, 1); - container.addParticle(one); + container.addParticles({one}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 2"; double delta_t = 1; @@ -1089,7 +1094,7 @@ TEST(PeriodicBoundaryMoving, moveXYDiagonal3) { // move to other end Particle one({1, 8, 1}, {-2, 2, 0}, 1, 5.0, 1); - container.addParticle(one); + container.addParticles({one}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 1"; double delta_t = 1; @@ -1144,7 +1149,7 @@ TEST(PeriodicBoundaryMoving, moveXYDiagonal4) { // move to other end Particle one({8, 8, 1}, {2, 2, 0}, 1, 5.0, 1); - container.addParticle(one); + container.addParticles({one}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 2"; double delta_t = 1; @@ -1199,7 +1204,7 @@ TEST(PeriodicBoundaryMoving, moveZForward) { // move to other end Particle one({1, 1, 1}, {0, 0, -2}, 1, 5.0, 1); // in bb - container.addParticle(one); + container.addParticles({one}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 2"; double delta_t = 1; @@ -1254,7 +1259,7 @@ TEST(PeriodicBoundaryMoving, moveZBackward) { // move to other end Particle one({1, 1, 8}, {0, 0, 2}, 1, 5.0, 1); // in bb - container.addParticle(one); + container.addParticles({one}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 1"; double delta_t = 1; @@ -1309,7 +1314,7 @@ TEST(PeriodicBoundaryMoving, moveXYZDiagonal) { // move to other end Particle one({8, 8, 8}, {2, 2, 2}, 1, 5.0, 1); // in bb - container.addParticle(one); + container.addParticles({one}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 1"; double delta_t = 1; diff --git a/tests/StatisticsTest.cpp b/tests/StatisticsTest.cpp index 0db2fad1..2761377f 100644 --- a/tests/StatisticsTest.cpp +++ b/tests/StatisticsTest.cpp @@ -44,9 +44,9 @@ TEST(Statistics, WallThermostat) { Particle wall({2, 1, 1}, {1, 1, 1}, 1, 1, 1, -1); Particle p({1, 2, 1}, {2, 2, 2}, 1, 1, 1, 1); Particle q({1, 1, 2}, {3, 3, 3}, 1, 1, 1, 2); - container.addParticle(wall); - container.addParticle(p); - container.addParticle(q); + container.addParticles({wall}); + container.addParticles({p}); + container.addParticles({q}); EXPECT_EQ(container.getParticleCount(), 3) << "Particle Count wrong"; EXPECT_EQ(container.getSpecialParticleCount(), 1) << "Special Particle Count wrong"; @@ -85,9 +85,9 @@ TEST(Statistics, ThermalTemperature) { Particle wall({2, 1, 1}, {1, 1, 1}, 1, 1, 1, -1); Particle p({1, 2, 1}, {2, 2, 2}, 1, 1, 1, 1); Particle q({1, 1, 2}, {3, 3, 3}, 2, 1, 1, 2); - container.addParticle(wall); - container.addParticle(p); - container.addParticle(q); + container.addParticles({wall}); + container.addParticles({p}); + container.addParticles({q}); EXPECT_EQ(container.getParticleCount(), 3) << "Particle Count wrong"; EXPECT_EQ(container.getSpecialParticleCount(), 1) << "Special Particle Count wrong"; @@ -127,10 +127,10 @@ TEST(Statistics, bins) { Particle q({0.5, 0.5, 0.5}, {3, 3, 1}, 2, 1, 1, 2); Particle r({2.5, 2.5, 0.5}, {4, 3, 3}, 2, 1, 1, 2); - container.addParticle(wall); - container.addParticle(p); - container.addParticle(q); - container.addParticle(r); + container.addParticles({wall}); + container.addParticles({p}); + container.addParticles({q}); + container.addParticles({r}); EXPECT_EQ(container.getParticleCount(), 4) << "Particle Count wrong"; diff --git a/tests/ThermostatTest.cpp b/tests/ThermostatTest.cpp index ae2b55c3..662ab250 100644 --- a/tests/ThermostatTest.cpp +++ b/tests/ThermostatTest.cpp @@ -312,19 +312,20 @@ TEST(Thermostat, gradual) { thermostat = std::make_unique(arguments.thermostat_config); } double cur_temp = Thermostat::getTemperature(*container); - EXPECT_NEAR(cur_temp, 1.0, 1); int diffs_added = 0; - for (std::size_t i = 0; i <= 3000; i++) { + for (std::size_t i = 0; i <= 600; i++) { + // one more application of the thermostat because only with the first application the temperature starts to increase effectively without ,v verlet_integrator.step(*container); if (i > 0 && i % thermostat->n_thermostat == 0) { - std::cout << i << "Iterations " << std::endl; + std::cout << i << " Iterations " << std::endl; diffs_added++; double temp = Thermostat::getTemperature(*container); + std::cout << "Temperature " << temp << std::endl; thermostat->setTemperature(*container); - EXPECT_NEAR(thermostat->getTemperature(*container), - temp + thermostat->delta_temp, thermostat->delta_temp); + // EXPECT_NEAR(thermostat->getTemperature(*container), + // temp + thermostat->delta_temp, thermostat->delta_temp); } } - EXPECT_NEAR(thermostat->getTemperature(*container), thermostat->t_target, 1); + EXPECT_NEAR(thermostat->getTemperature(*container), thermostat->t_target, 1e-6); } diff --git a/tests/VerletIntegratorTest.cpp b/tests/VerletIntegratorTest.cpp index 629907eb..cf055528 100644 --- a/tests/VerletIntegratorTest.cpp +++ b/tests/VerletIntegratorTest.cpp @@ -41,20 +41,19 @@ TEST(VerletIntegrator, step1) { */ TEST(VerletIntegrator, step2) { DirectSumContainer container; - Particle p({1, 0, 0}, {0, 0, 0}, 1, 5, 1); - Particle q({0, 1, 0}, {0, 0, 0}, 1, 5, 1); + Particle p({1, 0, 0}, {0, 0, 0}, 1, 5, 1, 0); + Particle q({0, 1, 0}, {0, 0, 0}, 1, 5, 1, 0); LennardJones lj; std::vector> interactive_forces; interactive_forces.push_back(std::make_unique()); std::vector> singular_forces; std::vector> index_forces; - VerletIntegrator integrator(interactive_forces, singular_forces, index_forces, + const VerletIntegrator integrator(interactive_forces, singular_forces, index_forces, 0.01f); p.setF({0, 1, 0}); - container.addParticle(p); - container.addParticle(q); + container.addParticles({p, q}); ASSERT_EQ(container.size(), 2); integrator.step(container); diff --git a/tests/WallTest.cpp b/tests/WallTest.cpp index e2c6334d..7e777740 100644 --- a/tests/WallTest.cpp +++ b/tests/WallTest.cpp @@ -28,7 +28,7 @@ TEST(Wall, immovable) { }}); Particle p({1, 1, 1}, {1, 1, 1}, 1, 1, 1, -1); - container.addParticle(p); + container.addParticles({p}); EXPECT_EQ(container.size(), 1) << "Number of Particles is not 0"; std::vector> interactive_forces; @@ -65,7 +65,7 @@ TEST(Wall, excludedFromThermostat) { Particle wall({1, 1, 1}, {1, 1, 1}, 1, 1, 1, -1); Particle q({2, 2, 2}, {2, 2, 2}, 1, 1, 1, 1); - container.addParticle(wall); - container.addParticle(q); + container.addParticles({wall}); + container.addParticles({q}); EXPECT_EQ(container.size(), 2) << "Number of Particles is not 0"; } \ No newline at end of file From 2ff1414931ef2534044e3c7a65fb79ff5781526c Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Tue, 28 Jan 2025 18:25:47 +0100 Subject: [PATCH 077/136] install libomp in asan --- .github/workflows/address-sanitizer.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/address-sanitizer.yml b/.github/workflows/address-sanitizer.yml index ab541db1..0e9ece89 100644 --- a/.github/workflows/address-sanitizer.yml +++ b/.github/workflows/address-sanitizer.yml @@ -23,7 +23,7 @@ jobs: - name: Install Dependencies # install libxerces - run: sudo apt install libxerces-c-dev + run: sudo apt install -y libxerces-c-dev libomp-dev - name: run asan # Configure CMake in a 'build' subdirectory. `CMAKE_BUILD_TYPE` is only required if you are using a single-configuration generator such as make. From 2e6bb44e357ecf6d9721c0b121a7fa832521a579 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= <34962223+MaximilianBoehmichen@users.noreply.github.com> Date: Tue, 28 Jan 2025 18:28:06 +0100 Subject: [PATCH 078/136] Update LinkedCellsContainer.cpp made the addition of the force vectors slightly more parallel as a test --- src/defs/containers/LinkedCellsContainer.cpp | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index d7ec0cd4..b23b4369 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -507,16 +507,18 @@ void LinkedCellsContainer::computeInteractiveForces( // #pragma omp parallel for schedule(static) #endif - // for some reason parallelising this makes it slower, no matter which approach is used -//#pragma omp parallel for collapse(2) + int max_threads = omp_get_max_threads(); + int num_threads = (max_threads > 14) ? 4 : 1; + + #pragma omp parallel for collapse(2) num_threads(num_threads) for (size_t j = 0; j < particle_count_; j++) { for (size_t i = 1; i < num_threads; i++) { -//#pragma omp critical +#pragma omp critical { force_buffers[0][j] = force_buffers[0][j] + force_buffers[i][j]; } // SpdWrapper::get()->critical("forcebuffer[{}][{}] = {}, {}, {}", i, j, } } -//#pragma omp barrier +#pragma omp barrier #pragma omp parallel for for (size_t i = 0; i < particles_.size(); ++i) { From 674cc589b1a9ed95a2063fd93146e073cf55228f Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Tue, 28 Jan 2025 18:39:19 +0100 Subject: [PATCH 079/136] fix up tests --- src/calc/VerletIntegrator.cpp | 2 +- src/calc/VerletIntegrator.h | 2 +- tests/VerletIntegratorTest.cpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index 85c87f22..1f65a8db 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -9,7 +9,7 @@ #include "debug/debug_print.h" #include "utils/SpdWrapper.h" -void VerletIntegrator::step(ParticleContainer& particle_container) const { +void VerletIntegrator::step(ParticleContainer& particle_container) { // position update particle_container.singleIterator([this](Particle& p) { if (p.getType() < 0) { diff --git a/src/calc/VerletIntegrator.h b/src/calc/VerletIntegrator.h index 53b8e23d..b4173fbe 100644 --- a/src/calc/VerletIntegrator.h +++ b/src/calc/VerletIntegrator.h @@ -51,7 +51,7 @@ class VerletIntegrator { * @brief Virtual method to advance time by one step * @param particle_container */ - void step(ParticleContainer& particle_container) const; + void step(ParticleContainer& particle_container); /** diff --git a/tests/VerletIntegratorTest.cpp b/tests/VerletIntegratorTest.cpp index cf055528..c527ebd0 100644 --- a/tests/VerletIntegratorTest.cpp +++ b/tests/VerletIntegratorTest.cpp @@ -49,7 +49,7 @@ TEST(VerletIntegrator, step2) { std::vector> singular_forces; std::vector> index_forces; - const VerletIntegrator integrator(interactive_forces, singular_forces, index_forces, + VerletIntegrator integrator(interactive_forces, singular_forces, index_forces, 0.01f); p.setF({0, 1, 0}); From 0c49f950c9aefe284639876c951ec25cf9258459 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Tue, 28 Jan 2025 18:52:22 +0100 Subject: [PATCH 080/136] Statistics error csv not found --- src/MolSim.cpp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index a1b9138e..623af3bf 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -21,7 +21,7 @@ #include "spdlog/stopwatch.h" #include "utils/SpdWrapper.h" #include "utils/Statistics.h" - +#undef BENCHMARK int main(const int argc, char* argv[]) { Arguments arguments = {}; @@ -130,14 +130,14 @@ int main(const int argc, char* argv[]) { spdlog::stopwatch stopwatch; // TODO whats up with this? auto time_of_last_mups = start_time; // TODO breaks sometimes i think it has to do with paths? -/* + Statistics statistics( arguments.statistics_config.x_bins, arguments.statistics_config.y_bins, *container, output_directory + "/" + arguments.statistics_config.density_output_location, output_directory + "/" + - arguments.statistics_config.velocity_output_location);*/ + arguments.statistics_config.velocity_output_location); #endif // auto p2 = container->getParticles()[1]; // for (auto [diag, ref] : p2->getNeighbours()) { @@ -256,11 +256,11 @@ int main(const int argc, char* argv[]) { } } // TODO breaks on membrane branch idk why - /* + if (arguments.statistics_config.calc_stats && iteration % arguments.statistics_config.output_interval == 0) { statistics.writeStatistics(current_time); - }*/ + } #endif iteration++; current_time = arguments.delta_t * iteration; @@ -288,7 +288,7 @@ int main(const int argc, char* argv[]) { #ifndef BENCHMARK // TODO - // statistics.closeFiles(); + statistics.closeFiles(); #endif SpdWrapper::get()->info("Output written. Terminating..."); From 16f390cef14404eea5ba5908e55a710ae0f8f166 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Tue, 28 Jan 2025 18:59:26 +0100 Subject: [PATCH 081/136] fix that csv file paths were passed empty string in absence of Statistics in xml input --- src/MolSim.cpp | 4 ++-- src/io/file/in/xml/XmlReader.cpp | 2 ++ src/io/file/out/CSVWriter.h | 1 + 3 files changed, 5 insertions(+), 2 deletions(-) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 623af3bf..6c0aafc3 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -134,9 +134,9 @@ int main(const int argc, char* argv[]) { Statistics statistics( arguments.statistics_config.x_bins, arguments.statistics_config.y_bins, *container, - output_directory + "/" + + output_directory + arguments.statistics_config.density_output_location, - output_directory + "/" + + output_directory + arguments.statistics_config.velocity_output_location); #endif // auto p2 = container->getParticles()[1]; diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index d811c690..9f239cd0 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -126,6 +126,8 @@ void XmlReader::read(std::vector& particles, } else { statistics_config = { .calc_stats = false, + .velocity_output_location = "velocity.csv", + .density_output_location = "density.csv", }; } simulation_parameters.statistics_config = statistics_config; diff --git a/src/io/file/out/CSVWriter.h b/src/io/file/out/CSVWriter.h index 6a034a22..8717ab4f 100644 --- a/src/io/file/out/CSVWriter.h +++ b/src/io/file/out/CSVWriter.h @@ -12,6 +12,7 @@ class CSVWriter { public: explicit CSVWriter(const std::string& file_name) { + SpdWrapper::get()->info("Opening {}...", file_name); file_.open(file_name); if (!file_.is_open()) { SpdWrapper::get()->error("Failed to open CSV output file"); From 3c822b84d4d3c3484675655ec1657dc44379a9af Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Tue, 28 Jan 2025 19:55:56 +0100 Subject: [PATCH 082/136] add TruncatedLennardJones test --- src/forces/IndexForce.cpp | 1 - tests/CMakeLists.txt | 3 ++- tests/MembraneTest.cpp | 23 ----------------- tests/TruncatedLennardJones.cpp | 46 +++++++++++++++++++++++++++++++++ 4 files changed, 48 insertions(+), 25 deletions(-) create mode 100644 tests/TruncatedLennardJones.cpp diff --git a/src/forces/IndexForce.cpp b/src/forces/IndexForce.cpp index 7e8cd983..677df0c8 100644 --- a/src/forces/IndexForce.cpp +++ b/src/forces/IndexForce.cpp @@ -12,7 +12,6 @@ dvec3 IndexForce::applyForce(Particle &p, const double sim_time) const { // InfoVec("Force vals", force_values_); if (sim_time < time_) { - std::cout << "INdex force at time " << sim_time << "\n"; return force_values_; } diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index ccc3fd2c..686fe668 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -16,7 +16,8 @@ if (BUILD_TESTS) add_executable(MolSimTest ${MOLSIM_TEST} BoundaryConditionsTest.cpp XmlReaderTest.cpp - XmlReaderTest.cpp) + XmlReaderTest.cpp + TruncatedLennardJones.cpp) target_link_libraries(MolSimTest MolSimLib GTest::gtest_main) include(GoogleTest) diff --git a/tests/MembraneTest.cpp b/tests/MembraneTest.cpp index 3d89111c..5fadc984 100644 --- a/tests/MembraneTest.cpp +++ b/tests/MembraneTest.cpp @@ -280,27 +280,4 @@ TEST(Membrane, LC4x4) { linked_cells.addParticles(particles); linked_cells.singleIterator( [&](Particle& p) { p.addF(singular_forces[0]->applyForce(p)); }); - /* - // linked_cells.imposeInvariant(); - - for (auto& cell : linked_cells.getCells()) { - for (Particle& particle : cell) { - SpdWrapper::get()->info("Number of neighbours {}", - particle.getNeighbours().size()); - for (const auto& [fst, snd] : particle.getNeighbours()) { - ASSERT_TRUE(snd); - } - } - } - - - linked_cells.singleIterator([&](Particle& p) { - dvec3 f = {0, 0, 0}; - for (const auto& force : singular_forces) { - f = f + force->applyForce(p); - } - InfoVec("total singular forces {}", f); - p.addF(f); - }); - */ } \ No newline at end of file diff --git a/tests/TruncatedLennardJones.cpp b/tests/TruncatedLennardJones.cpp new file mode 100644 index 00000000..90e30393 --- /dev/null +++ b/tests/TruncatedLennardJones.cpp @@ -0,0 +1,46 @@ +#include "../src/forces/TruncatedLennardJones.h" + +#include + +#include + +#include "../src/defs/containers/ParticleContainer.h" +#include "../src/utils/ArrayUtils.h" +#include "debug/debug_print.h" +#include "testUtil.h" + +/* + * TruncatedLennardJones with distance >= sigma * c + */ +TEST(TruncatedLennardJones, attractive_part) { + Particle p({1, 0, 0}, {0, 0, 0}, 1, 5, 1); + Particle q({0, 1, 0}, {0, 0, 0}, 1, 5, 1); + const TruncatedLennardJones lj; + // cutoff here is 1.1225 * sigma = 1.1225 and dist is sqrt(2) so should be 0 + const dvec3 f = lj.directionalForce(p, q); + DVEC3_NEAR(f, {0, 0, 0}, "Directional force wrong", 1e-5); +} + +/* + * TruncatedLennardJones with a distance < sigma * c + */ +TEST(TruncatedLennardJones, repulsive_part) { + Particle p({1, 0, 0}, {0, 0, 0}, 1, 5, 1); + Particle q({2, 0, 0}, {0, 0, 0}, 1, 5, 1); + const TruncatedLennardJones lj; + // cutoff here is 1.1225 * sigma = 1.1225 and dist is 1 so should be > 0 + const dvec3 f = lj.directionalForce(p, q); + DVEC3_NEAR(f, {-120, 0, 0}, "Directional force wrong", 1e-5); +} + +/* + * TruncatedLennardJones at almost the cutoff + */ +TEST(TruncatedLennardJones, cutoff_part) { + Particle p({0, 0, 0}, {0, 0, 0}, 1, 5, 1); + Particle q({1.1224, 0, 0}, {0, 0, 0}, 1, 5, 1); + const TruncatedLennardJones lj; + // cutoff here is 1.1225 * sigma = 1.1225 and dist is 1.1224 so should be > 0 + const dvec3 f = lj.directionalForce(p, q); + DVEC3_NEAR(f, {-0.01774,0,0}, "Directional force wrong", 1e-5); +} \ No newline at end of file From 846ac74f2631333e95728e84dc0274c7291cde95 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Tue, 28 Jan 2025 22:25:16 +0100 Subject: [PATCH 083/136] add SingularGravity tests and IndexForce tests --- tests/CMakeLists.txt | 4 +++- tests/IndexForceTest.cpp | 43 +++++++++++++++++++++++++++++++++++ tests/SingularGravityTest.cpp | 43 +++++++++++++++++++++++++++++++++++ 3 files changed, 89 insertions(+), 1 deletion(-) create mode 100644 tests/IndexForceTest.cpp create mode 100644 tests/SingularGravityTest.cpp diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index 686fe668..400355bf 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -17,7 +17,9 @@ if (BUILD_TESTS) BoundaryConditionsTest.cpp XmlReaderTest.cpp XmlReaderTest.cpp - TruncatedLennardJones.cpp) + TruncatedLennardJones.cpp + IndexForceTest.cpp + SingularGravityTest.cpp) target_link_libraries(MolSimTest MolSimLib GTest::gtest_main) include(GoogleTest) diff --git a/tests/IndexForceTest.cpp b/tests/IndexForceTest.cpp new file mode 100644 index 00000000..76135dc6 --- /dev/null +++ b/tests/IndexForceTest.cpp @@ -0,0 +1,43 @@ +// +// Created by jkr on 1/28/25. +// +#include + +#include + +#include "../src/forces/IndexForce.h" +#include "../src/utils/ArrayUtils.h" +#include "debug/debug_print.h" +#include "testUtil.h" + +/* + * TruncatedLennardJones with distance >= sigma * c + */ +TEST(IndexForce, single_index) { + const Particle p({1, 0, 0}, {0, 0, 0}, 1, 5, 1); + const Particle q({0, 1, 0}, {0, 0, 0}, 1, 5, 1); + const Particle r({0, 0, 1}, {0, 0, 0}, 1, 5, 1); + const Particle s({0, 0, 0}, {0, 0, 0}, 1, 5, 1); + const IndexForce index_force{{1}, 10, dvec3{0.8, 0.0, 0.0}}; + double time = 5; + std::vector particles = {p, q, r, s}; + for (Particle &particle : particles) { + DVEC3_NEAR(particle.getF(), {0, 0, 0}, "force not zero"); + } + for (Particle &particle : particles) { + for (const auto index : index_force.getIndeces()) { + if (particle.getId() == index) { + particle.addF(index_force.applyForce(particle, time)); + } + } + } + for (Particle &particle : particles) { + for (const auto index : index_force.getIndeces()) { + if (particle.getId() == index) { + DVEC3_NEAR(particle.getF(), {0.8, 0, 0}, "force"); + } else { + DVEC3_NEAR(particle.getF(), {0, 0, 0}, "force"); + } + } + } +} \ No newline at end of file diff --git a/tests/SingularGravityTest.cpp b/tests/SingularGravityTest.cpp new file mode 100644 index 00000000..bb96b6ea --- /dev/null +++ b/tests/SingularGravityTest.cpp @@ -0,0 +1,43 @@ +// +// Created by jkr on 1/28/25. +// +#include + +#include + +#include "../src/forces/IndexForce.h" +#include "../src/utils/ArrayUtils.h" +#include "debug/debug_print.h" +#include "forces/SingularGravity.h" +#include "testUtil.h" + +TEST(SingularGravity, x_direction) { + SingularGravity sg(-12.44, 0); + Particle p({0, 0, 0}, {0, 0, 0}, 1, 1, 1); + p.addF(sg.applyForce(p)); + DVEC3_NEAR(p.getF(), {-12.44, 0, 0}, "Singular gravity not equal"); +} + +TEST(SingularGravity, y_direction) { + SingularGravity sg(-12.44, 1); + Particle p({0, 0, 0}, {0, 0, 0}, 1, 1, 1); + p.addF(sg.applyForce(p)); + DVEC3_NEAR(p.getF(), {0, -12.44, 0.0}, "Singular Gravity not equal"); +} + +TEST(SingularGravity, z_direction) { + SingularGravity sg(-12.44, 1); + Particle p({0, 0, 0}, {0, 0, 0}, 1, 1, 1); + p.addF(sg.applyForce(p)); + DVEC3_NEAR(p.getF(), {0,0, -12.44}, "Singular Gravity not equal"); +} + +TEST(SingularGravity, mass_multiplier) { + SingularGravity sg(-12.44, 1); + Particle p({0, 0, 0}, {0, 0, 0}, 2, 1, 1); + p.addF(sg.applyForce(p)); + DVEC3_NEAR(p.getF(), {0, -24.88, 0.0}, "Singular Gravity not equal"); +} + + + From 8834648b00640db71cd99e009dda3b20283f52a9 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Wed, 29 Jan 2025 11:56:49 +0100 Subject: [PATCH 084/136] corrected test --- tests/SingularGravityTest.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/SingularGravityTest.cpp b/tests/SingularGravityTest.cpp index bb96b6ea..a55daab2 100644 --- a/tests/SingularGravityTest.cpp +++ b/tests/SingularGravityTest.cpp @@ -26,7 +26,7 @@ TEST(SingularGravity, y_direction) { } TEST(SingularGravity, z_direction) { - SingularGravity sg(-12.44, 1); + SingularGravity sg(-12.44, 2); Particle p({0, 0, 0}, {0, 0, 0}, 1, 1, 1); p.addF(sg.applyForce(p)); DVEC3_NEAR(p.getF(), {0,0, -12.44}, "Singular Gravity not equal"); From 3fbd626abc8f54327c5c3384f49935236aae425b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Wed, 29 Jan 2025 12:11:38 +0100 Subject: [PATCH 085/136] some parallelization improvement? --- src/defs/containers/LinkedCellsContainer.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 9eac5c0e..2265c34d 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -519,9 +519,9 @@ void LinkedCellsContainer::computeInteractiveForces( int max_threads = omp_get_max_threads(); - int num_threads = (max_threads > 14) ? 4 : 1; + int used_threads = (max_threads > 14) ? 4 : 1; - #pragma omp parallel for collapse(2) num_threads(num_threads) + #pragma omp parallel for collapse(2) schedule(static) num_threads(used_threads) for (size_t j = 0; j < particle_count_; j++) { for (size_t i = 1; i < num_threads; i++) { #pragma omp critical From b22a435ca1aab424d52ba4418cb2e2aa95a33d97 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Wed, 29 Jan 2025 12:25:23 +0100 Subject: [PATCH 086/136] revert improvement because it would need an array --- src/defs/containers/LinkedCellsContainer.cpp | 12 +++++------- 1 file changed, 5 insertions(+), 7 deletions(-) diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 2265c34d..192742e9 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -517,19 +517,17 @@ void LinkedCellsContainer::computeInteractiveForces( // #pragma omp parallel for schedule(static) #endif - - int max_threads = omp_get_max_threads(); - int used_threads = (max_threads > 14) ? 4 : 1; - - #pragma omp parallel for collapse(2) schedule(static) num_threads(used_threads) + // for some reason parallelising this makes it slower, no matter which + // approach is used + // #pragma omp parallel for collapse(2) for (size_t j = 0; j < particle_count_; j++) { for (size_t i = 1; i < num_threads; i++) { -#pragma omp critical + // #pragma omp critical { force_buffers[0][j] = force_buffers[0][j] + force_buffers[i][j]; } // SpdWrapper::get()->critical("forcebuffer[{}][{}] = {}, {}, {}", i, j, } } -#pragma omp barrier + // #pragma omp barrier #pragma omp parallel for for (size_t i = 0; i < particles_.size(); ++i) { From c9433422a998a0cd9025657016d488917bcbb049 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Wed, 29 Jan 2025 12:57:51 +0100 Subject: [PATCH 087/136] new inputs --- input/week53_10_no_walls.xml | 81 ++++++++++++ input/week53_11_no_thermostat.xml | 122 +++++++++++++++++ input/week53_12_old_thermostat.xml | 127 ++++++++++++++++++ input/week53_13_half_density_fluid.xml | 127 ++++++++++++++++++ input/week53_14_cuboid_middle.xml | 152 +++++++++++++++++++++ input/week53_15_left_cuboid.xml | 152 +++++++++++++++++++++ input/week53_15_leftright_cuboid.xml | 175 +++++++++++++++++++++++++ input/week53_8_2xdensity_fluid.xml | 127 ++++++++++++++++++ input/week53_9_one_sided_fluid.xml | 127 ++++++++++++++++++ 9 files changed, 1190 insertions(+) create mode 100644 input/week53_10_no_walls.xml create mode 100644 input/week53_11_no_thermostat.xml create mode 100644 input/week53_12_old_thermostat.xml create mode 100644 input/week53_13_half_density_fluid.xml create mode 100644 input/week53_14_cuboid_middle.xml create mode 100644 input/week53_15_left_cuboid.xml create mode 100644 input/week53_15_leftright_cuboid.xml create mode 100644 input/week53_8_2xdensity_fluid.xml create mode 100644 input/week53_9_one_sided_fluid.xml diff --git a/input/week53_10_no_walls.xml b/input/week53_10_no_walls.xml new file mode 100644 index 00000000..6ab29bc6 --- /dev/null +++ b/input/week53_10_no_walls.xml @@ -0,0 +1,81 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + -0.8 + 1 + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week53_11_no_thermostat.xml b/input/week53_11_no_thermostat.xml new file mode 100644 index 00000000..c7ec9f69 --- /dev/null +++ b/input/week53_11_no_thermostat.xml @@ -0,0 +1,122 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + -0.8 + 1 + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + diff --git a/input/week53_12_old_thermostat.xml b/input/week53_12_old_thermostat.xml new file mode 100644 index 00000000..31f83911 --- /dev/null +++ b/input/week53_12_old_thermostat.xml @@ -0,0 +1,127 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + -0.8 + 1 + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + false + + diff --git a/input/week53_13_half_density_fluid.xml b/input/week53_13_half_density_fluid.xml new file mode 100644 index 00000000..810d1388 --- /dev/null +++ b/input/week53_13_half_density_fluid.xml @@ -0,0 +1,127 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + -0.8 + 1 + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 2.4 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week53_14_cuboid_middle.xml b/input/week53_14_cuboid_middle.xml new file mode 100644 index 00000000..01c69309 --- /dev/null +++ b/input/week53_14_cuboid_middle.xml @@ -0,0 +1,152 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + -0.8 + 1 + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + + 0 + 0 + 0 + + + 10 + 10.5 + 0.5 + + + 5 + 5 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week53_15_left_cuboid.xml b/input/week53_15_left_cuboid.xml new file mode 100644 index 00000000..aff58736 --- /dev/null +++ b/input/week53_15_left_cuboid.xml @@ -0,0 +1,152 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + -0.8 + 1 + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + + 0 + 0 + 0 + + + 3 + 10.5 + 0.5 + + + 10 + 3 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week53_15_leftright_cuboid.xml b/input/week53_15_leftright_cuboid.xml new file mode 100644 index 00000000..b8ef77fe --- /dev/null +++ b/input/week53_15_leftright_cuboid.xml @@ -0,0 +1,175 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + -0.8 + 1 + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + + 0 + 0 + 0 + + + 3 + 15.5 + 0.5 + + + 10 + 3 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0 + 0 + 0 + + + 16.2 + 20.5 + 0.5 + + + 10 + 3 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week53_8_2xdensity_fluid.xml b/input/week53_8_2xdensity_fluid.xml new file mode 100644 index 00000000..877eece4 --- /dev/null +++ b/input/week53_8_2xdensity_fluid.xml @@ -0,0 +1,127 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + -0.8 + 1 + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 0.6 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week53_9_one_sided_fluid.xml b/input/week53_9_one_sided_fluid.xml new file mode 100644 index 00000000..a47bac42 --- /dev/null +++ b/input/week53_9_one_sided_fluid.xml @@ -0,0 +1,127 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + -0.8 + 1 + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 10 + 25 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + From 49485b777f50681c31e730e4a9e5b2977079fc99 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Wed, 29 Jan 2025 13:22:40 +0100 Subject: [PATCH 088/136] new inputs --- input/week53_10_no_walls.xml | 5 +---- input/week53_11_no_thermostat.xml | 5 +---- input/week53_12_old_thermostat.xml | 5 +---- input/week53_13_half_density_fluid.xml | 11 ++++------- input/week53_14_cuboid_middle.xml | 5 +---- input/week53_15_left_cuboid.xml | 5 +---- input/week53_15_leftright_cuboid.xml | 5 +---- ..._fluid.xml => week53_8_higher_density_fluid.xml} | 13 +++++-------- input/week53_9_one_sided_fluid.xml | 5 +---- 9 files changed, 16 insertions(+), 43 deletions(-) rename input/{week53_8_2xdensity_fluid.xml => week53_8_higher_density_fluid.xml} (93%) diff --git a/input/week53_10_no_walls.xml b/input/week53_10_no_walls.xml index 6ab29bc6..ef6de434 100644 --- a/input/week53_10_no_walls.xml +++ b/input/week53_10_no_walls.xml @@ -34,10 +34,7 @@ - - -0.8 - 1 - + 0.0005 500 diff --git a/input/week53_11_no_thermostat.xml b/input/week53_11_no_thermostat.xml index c7ec9f69..89803e60 100644 --- a/input/week53_11_no_thermostat.xml +++ b/input/week53_11_no_thermostat.xml @@ -34,10 +34,7 @@ - - -0.8 - 1 - + 0.0005 500 diff --git a/input/week53_12_old_thermostat.xml b/input/week53_12_old_thermostat.xml index 31f83911..d7df236c 100644 --- a/input/week53_12_old_thermostat.xml +++ b/input/week53_12_old_thermostat.xml @@ -34,10 +34,7 @@ - - -0.8 - 1 - + 0.0005 500 diff --git a/input/week53_13_half_density_fluid.xml b/input/week53_13_half_density_fluid.xml index 810d1388..094fbecb 100644 --- a/input/week53_13_half_density_fluid.xml +++ b/input/week53_13_half_density_fluid.xml @@ -34,10 +34,7 @@ - - -0.8 - 1 - + 0.0005 500 @@ -107,9 +104,9 @@ 0.6 - 20 - 25 - 10 + 10 + 12 + 5 1 2.4 diff --git a/input/week53_14_cuboid_middle.xml b/input/week53_14_cuboid_middle.xml index 01c69309..e0a14714 100644 --- a/input/week53_14_cuboid_middle.xml +++ b/input/week53_14_cuboid_middle.xml @@ -34,10 +34,7 @@ - - -0.8 - 1 - + 0.0005 500 diff --git a/input/week53_15_left_cuboid.xml b/input/week53_15_left_cuboid.xml index aff58736..117dead4 100644 --- a/input/week53_15_left_cuboid.xml +++ b/input/week53_15_left_cuboid.xml @@ -34,10 +34,7 @@ - - -0.8 - 1 - + 0.0005 500 diff --git a/input/week53_15_leftright_cuboid.xml b/input/week53_15_leftright_cuboid.xml index b8ef77fe..dd7ad0f0 100644 --- a/input/week53_15_leftright_cuboid.xml +++ b/input/week53_15_leftright_cuboid.xml @@ -34,10 +34,7 @@ - - -0.8 - 1 - + 0.0005 500 diff --git a/input/week53_8_2xdensity_fluid.xml b/input/week53_8_higher_density_fluid.xml similarity index 93% rename from input/week53_8_2xdensity_fluid.xml rename to input/week53_8_higher_density_fluid.xml index 877eece4..778ac43e 100644 --- a/input/week53_8_2xdensity_fluid.xml +++ b/input/week53_8_higher_density_fluid.xml @@ -34,10 +34,7 @@ - - -0.8 - 1 - + 0.0005 500 @@ -107,12 +104,12 @@ 0.6 - 20 - 25 - 10 + 24 + 30 + 12 1 - 0.6 + 1.0 1.0 1.0 1.0 diff --git a/input/week53_9_one_sided_fluid.xml b/input/week53_9_one_sided_fluid.xml index a47bac42..08ae6f6c 100644 --- a/input/week53_9_one_sided_fluid.xml +++ b/input/week53_9_one_sided_fluid.xml @@ -34,10 +34,7 @@ - - -0.8 - 1 - + 0.0005 500 From fb1d95248ec89002c6bd8e77d3631e3c7bf0a456 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Wed, 29 Jan 2025 14:18:33 +0100 Subject: [PATCH 089/136] new inputs --- input/week53_10_no_walls.xml | 5 +- input/week53_11_no_thermostat.xml | 5 +- input/week53_12_old_thermostat.xml | 5 +- input/week53_13_half_density_fluid.xml | 5 +- input/week53_14_cuboid_middle.xml | 37 +++- input/week53_15_left_cuboid.xml | 32 +++- ...oid.xml => week53_16_leftright_cuboid.xml} | 17 +- input/week53_17_lower_sigma.xml | 127 +++++++++++++ input/week53_8_higher_density_fluid.xml | 5 +- input/week53_9_one_sided_fluid.xml | 5 +- input/week54_cm1_higherdensityfluid.xml | 127 +++++++++++++ input/week54_cm2_lowersigmafluid.xml | 127 +++++++++++++ input/week54_cm3_cuboidmiddle.xml | 176 ++++++++++++++++++ input/week54_cm4_leftcuboid.xml | 175 +++++++++++++++++ input/week54_cm5_nothermostat.xml | 122 ++++++++++++ input/week54_cm6_4xmasswall.xml | 127 +++++++++++++ input/week54_cm7_4xmassfluid.xml | 127 +++++++++++++ 17 files changed, 1203 insertions(+), 21 deletions(-) rename input/{week53_15_leftright_cuboid.xml => week53_16_leftright_cuboid.xml} (93%) create mode 100644 input/week53_17_lower_sigma.xml create mode 100644 input/week54_cm1_higherdensityfluid.xml create mode 100644 input/week54_cm2_lowersigmafluid.xml create mode 100644 input/week54_cm3_cuboidmiddle.xml create mode 100644 input/week54_cm4_leftcuboid.xml create mode 100644 input/week54_cm5_nothermostat.xml create mode 100644 input/week54_cm6_4xmasswall.xml create mode 100644 input/week54_cm7_4xmassfluid.xml diff --git a/input/week53_10_no_walls.xml b/input/week53_10_no_walls.xml index ef6de434..6ab29bc6 100644 --- a/input/week53_10_no_walls.xml +++ b/input/week53_10_no_walls.xml @@ -34,7 +34,10 @@ - + + -0.8 + 1 + 0.0005 500 diff --git a/input/week53_11_no_thermostat.xml b/input/week53_11_no_thermostat.xml index 89803e60..c7ec9f69 100644 --- a/input/week53_11_no_thermostat.xml +++ b/input/week53_11_no_thermostat.xml @@ -34,7 +34,10 @@ - + + -0.8 + 1 + 0.0005 500 diff --git a/input/week53_12_old_thermostat.xml b/input/week53_12_old_thermostat.xml index d7df236c..31f83911 100644 --- a/input/week53_12_old_thermostat.xml +++ b/input/week53_12_old_thermostat.xml @@ -34,7 +34,10 @@ - + + -0.8 + 1 + 0.0005 500 diff --git a/input/week53_13_half_density_fluid.xml b/input/week53_13_half_density_fluid.xml index 094fbecb..150225e8 100644 --- a/input/week53_13_half_density_fluid.xml +++ b/input/week53_13_half_density_fluid.xml @@ -34,7 +34,10 @@ - + + -0.8 + 1 + 0.0005 500 diff --git a/input/week53_14_cuboid_middle.xml b/input/week53_14_cuboid_middle.xml index e0a14714..d2abac02 100644 --- a/input/week53_14_cuboid_middle.xml +++ b/input/week53_14_cuboid_middle.xml @@ -34,7 +34,10 @@ - + + -0.8 + 1 + 0.0005 500 @@ -100,12 +103,12 @@ 0 - 10 - 10.5 + 6. + 10. 0.5 - 5 + 18 5 12 @@ -130,7 +133,7 @@ 20 - 25 + 8 10 1 @@ -140,6 +143,30 @@ 1.0 0.0 + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 15 + 0.6 + + + 20 + 13 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + 40 diff --git a/input/week53_15_left_cuboid.xml b/input/week53_15_left_cuboid.xml index 117dead4..eb99d28b 100644 --- a/input/week53_15_left_cuboid.xml +++ b/input/week53_15_left_cuboid.xml @@ -34,7 +34,10 @@ - + + -0.8 + 1 + 0.0005 500 @@ -100,7 +103,7 @@ 0 - 3 + 3. 10.5 0.5 @@ -130,7 +133,30 @@ 20 - 25 + 8 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 13.8 + 0.6 + + + 20 + 14 10 1 diff --git a/input/week53_15_leftright_cuboid.xml b/input/week53_16_leftright_cuboid.xml similarity index 93% rename from input/week53_15_leftright_cuboid.xml rename to input/week53_16_leftright_cuboid.xml index dd7ad0f0..54254db4 100644 --- a/input/week53_15_leftright_cuboid.xml +++ b/input/week53_16_leftright_cuboid.xml @@ -34,7 +34,10 @@ - + + -0.8 + 1 + 0.0005 500 @@ -100,9 +103,9 @@ 0 - 3 - 15.5 - 0.5 + 35 + 15.55 + 0.55 10 @@ -123,9 +126,9 @@ 0 - 16.2 - 20.5 - 0.5 + 16.25 + 20.55 + 0.55 10 diff --git a/input/week53_17_lower_sigma.xml b/input/week53_17_lower_sigma.xml new file mode 100644 index 00000000..bb806730 --- /dev/null +++ b/input/week53_17_lower_sigma.xml @@ -0,0 +1,127 @@ + + + + + + + 30 + 30 + 12 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + -0.8 + 1 + + + 0.0005 + 500 + false + + 50 + 1 + 10000 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 12 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 10 + + 1 + 1.2 + 1.0 + 1.0 + 0.5 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week53_8_higher_density_fluid.xml b/input/week53_8_higher_density_fluid.xml index 778ac43e..efca326a 100644 --- a/input/week53_8_higher_density_fluid.xml +++ b/input/week53_8_higher_density_fluid.xml @@ -34,7 +34,10 @@ - + + -0.8 + 1 + 0.0005 500 diff --git a/input/week53_9_one_sided_fluid.xml b/input/week53_9_one_sided_fluid.xml index 08ae6f6c..a47bac42 100644 --- a/input/week53_9_one_sided_fluid.xml +++ b/input/week53_9_one_sided_fluid.xml @@ -34,7 +34,10 @@ - + + -0.8 + 1 + 0.0005 500 diff --git a/input/week54_cm1_higherdensityfluid.xml b/input/week54_cm1_higherdensityfluid.xml new file mode 100644 index 00000000..4fd837bb --- /dev/null +++ b/input/week54_cm1_higherdensityfluid.xml @@ -0,0 +1,127 @@ + + + + + + + 30 + 30 + 24 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + -0.8 + 1 + + + 0.0005 + 500 + false + + 15 + 15 + 200 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 24 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 24 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 24 + 30 + 24 + + 1 + 0.8 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week54_cm2_lowersigmafluid.xml b/input/week54_cm2_lowersigmafluid.xml new file mode 100644 index 00000000..19a02735 --- /dev/null +++ b/input/week54_cm2_lowersigmafluid.xml @@ -0,0 +1,127 @@ + + + + + + + 30 + 30 + 24 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + -0.8 + 1 + + + 0.0005 + 500 + false + + 15 + 15 + 200 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 24 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 24 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 20 + + 1 + 1.2 + 1.0 + 1.0 + 0.5 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week54_cm3_cuboidmiddle.xml b/input/week54_cm3_cuboidmiddle.xml new file mode 100644 index 00000000..16b2fe23 --- /dev/null +++ b/input/week54_cm3_cuboidmiddle.xml @@ -0,0 +1,176 @@ + + + + + + + 30 + 30 + 24 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + -0.8 + 1 + + + 0.0005 + 500 + false + + 15 + 15 + 200 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 24 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 24 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + + 0 + 0 + 0 + + + 6.05 + 10.05 + 0.55 + + + 18 + 5 + 24 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 8 + 20 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 15 + 0.6 + + + 20 + 13 + 20 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + + 40 + 10 + true + + diff --git a/input/week54_cm4_leftcuboid.xml b/input/week54_cm4_leftcuboid.xml new file mode 100644 index 00000000..90709df6 --- /dev/null +++ b/input/week54_cm4_leftcuboid.xml @@ -0,0 +1,175 @@ + + + + + + + 30 + 30 + 24 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + -0.8 + 1 + + + 0.0005 + 500 + false + + 15 + 15 + 200 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 24 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 24 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + + 0 + 0 + 0 + + + 3. + 10.5 + 0.5 + + + 10 + 3 + 24 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 8 + 20 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 13.8 + 0.6 + + + 20 + 14 + 20 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week54_cm5_nothermostat.xml b/input/week54_cm5_nothermostat.xml new file mode 100644 index 00000000..f2356ba4 --- /dev/null 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30 + 24 + + -2 + 1.0 + 4.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 20 + + 1 + 1.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + diff --git a/input/week54_cm7_4xmassfluid.xml b/input/week54_cm7_4xmassfluid.xml new file mode 100644 index 00000000..ac7d50f5 --- /dev/null +++ b/input/week54_cm7_4xmassfluid.xml @@ -0,0 +1,127 @@ + + + + + + + 30 + 30 + 24 + + 2.75 + + + + + + + + + + + + + + + + + + + + + + + + + + -0.8 + 1 + + + 0.0005 + 500 + false + + 15 + 15 + 200 + + + + + + 0 + 0 + 0 + + + 1.0 + 0.5 + 0.5 + + + 2 + 30 + 24 + + -1 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 27.2 + 0.5 + 0.5 + + + 2 + 30 + 24 + + -2 + 1.0 + 1.0 + 2.0 + 1.1 + 0.0 + + + + 0.0 + 0.0 + 0.0 + + + 3.2 + 0.6 + 0.6 + + + 20 + 25 + 20 + + 1 + 1.2 + 4.0 + 1.0 + 1.0 + 0.0 + + + + 40 + 10 + true + + From 38eaa9046bcdcdcd2f85a119241289659ba590fd Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Wed, 29 Jan 2025 16:50:26 +0100 Subject: [PATCH 090/136] added support for checkpointing membranes + neighbours and added tests for the same, adjusted old tests --- input/checkpoint_membrane_test.xml | 65005 ++++++++++++++++++++ input/checkpoint_test.xml | 64 +- input/input.xsd | 9 + src/io/file/in/xml/XmlReader.cpp | 93 +- src/io/file/in/xml/XmlReader.h | 15 +- src/io/file/in/xml/input.cxx | 235 + src/io/file/in/xml/input.hxx | 93 + src/io/file/out/XmlWriter.cpp | 1 + tests/CheckpointTest.cpp | 60 +- tests/checkpoint_input_membrane_test.xml | 103 + tests/checkpoint_input_test.xml | 2 +- tests/checkpoint_output_membrane_test.xml | 51 + tests/checkpoint_output_test.xml | 10 +- 13 files changed, 65693 insertions(+), 48 deletions(-) create mode 100644 input/checkpoint_membrane_test.xml create mode 100644 tests/checkpoint_input_membrane_test.xml create mode 100644 tests/checkpoint_output_membrane_test.xml diff --git a/input/checkpoint_membrane_test.xml b/input/checkpoint_membrane_test.xml new file mode 100644 index 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+ 0 0 @@ -190,8 +190,8 @@ 0 - -0.069003056789251 - 0.119263761036313 + 0 + 0 0 @@ -216,8 +216,8 @@ 0 - 0.080745488421505 - -0.133418314783138 + 0 + 0 0 @@ -242,8 +242,8 @@ 0 - -0.048231620436432 - -0.018917515111695 + 0 + 0 0 @@ -268,8 +268,8 @@ 0 - 0.019038195229484 - 0.001778663250887 + 0 + 0 0 @@ -294,8 +294,8 @@ 0 - 0.039878898022719 - 0.183932001456814 + 0 + 0 0 @@ -320,8 +320,8 @@ 0 - -0.040381539473182 - -0.124431204741395 + 0 + 0 0 @@ -346,8 +346,8 @@ 0 - 0.075198966907333 - 0.059770937404545 + 0 + 0 0 @@ -372,8 +372,8 @@ 0 - 0.01341068438439 - -0.238647772309973 + 0 + 0 0 @@ -398,8 +398,8 @@ 0 - -0.028889381162795 - -0.075648394479965 + 0 + 0 0 diff --git a/input/input.xsd b/input/input.xsd index 33cce1b6..6fe9bf0b 100644 --- a/input/input.xsd +++ b/input/input.xsd @@ -42,10 +42,19 @@ + + + + + + + + + diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 9f239cd0..77fd4f54 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -5,6 +5,7 @@ #include "XmlReader.h" #include +#include #include "debug/debug_print.h" #include "defs/Generators/CuboidGenerator.h" @@ -108,8 +109,20 @@ void XmlReader::read(std::vector& particles, simulation_parameters.index_force_configs.push_back(index_force_config); } INFO("Checking if checkpoint is present ...") - if (metadata.checkpoint().present()) { - loadCheckpoint(metadata.checkpoint().get(), particles); + //if (metadata.checkpoint().present()) { + // loadCheckpoint(metadata.checkpoint().get(), particles); + //} + if (metadata.checkpoint_1().present()) { + INFO("Membrane checkpoint present") + auto name = + static_cast(metadata.checkpoint_1()->name()); + if (bool is_membrane = metadata.checkpoint_1()->is_membrane()) { + ivec3 dimensions = unwrapVec( + metadata.checkpoint_1()->domain(), "domain of membrane checkpoint"); + loadCheckpointMembrane(name, dimensions, particles); + } else { + loadCheckpoint(name, particles); + } } StatisticsConfig statistics_config; @@ -197,6 +210,7 @@ void XmlReader::read(std::vector& particles, } if (config->membranes() != nullptr) { + std::cout << "membrane_config found" << std::endl; for (const auto& membranes : config->membranes()->membrane()) { SpdWrapper::get()->info("Generating membranes"); const auto& _corner = membranes.corner(); @@ -293,6 +307,81 @@ void XmlReader::loadCheckpoint(const std::string& _filepath, } } +void XmlReader::loadCheckpointMembrane(const std::string& _filepath, + const ivec3& dimensions, + std::vector& particles) { + INFO("Loading membrane checkpoint") + const std::filesystem::path filepath(_filepath); + validate_path(filepath, ".xml", "checkpoint"); + try { + DEBUG_PRINT("Found checkpoint file"); + const std::unique_ptr<::CheckpointType> checkpoint = Checkpoint(filepath); + INFO("Reading checkpoint particles"); + std::vector temp_particles; + for (const auto& p : checkpoint->Particles().Particle()) { + auto position = + unwrapVec(p.Position(), "position"); + auto velocity = + unwrapVec(p.Velocity(), "position"); + auto force = unwrapVec(p.Force(), "force"); + auto old_force = + unwrapVec(p.OldForce(), "old_force"); + double mass = p.mass(); + double epsilon = p.epsilon(); + double sigma = p.sigma(); + int type = p.type(); + temp_particles.emplace_back(position, velocity, force, old_force, mass, + type, epsilon, sigma); + } + INFO_FMT("Read {} particles from checkpoint", temp_particles.size()); + std::size_t previous_size = particles.size(); + particles.reserve(previous_size + temp_particles.size()); + particles.insert(particles.end(), temp_particles.begin(), + temp_particles.end()); + + for (int i = 0; i < dimensions[0]; i++) { + for (int j = 0; j < dimensions[1]; j++) { + for (int k = 0; k < dimensions[2]; k++) { + const std::size_t current_index = + i * dimensions[1] * dimensions[2] + j * dimensions[2] + k; + + // Iterate over all neighbors including diagonals + for (int di = -1; di <= 1; di++) { + for (int dj = -1; dj <= 1; dj++) { + for (int dk = -1; dk <= 1; dk++) { + if (di == 0 && dj == 0 && dk == 0) { + continue; + } + + const long ni = i + di; + const long nj = j + dj; + const long nk = k + dk; + + if (ni >= 0 && ni < dimensions[0] && nj >= 0 && + nj < dimensions[1] && nk >= 0 && nk < dimensions[2]) { + const long neighbor_index = + ni * dimensions[1] * dimensions[2] + nj * dimensions[2] + + nk; + const bool is_diagonal = + (di != 0) + (dj != 0) + (dk != 0) > 1; + Particle* neighbor_particle = + &particles[previous_size + neighbor_index]; + particles[previous_size + current_index].pushBackNeighbour( + is_diagonal, reinterpret_cast(neighbor_particle)); + } + } + } + } + } + } + } + DEBUG_PRINT("particles: " + std::to_string(particles.size())); + + } catch (const std::exception& e) { + SpdWrapper::get()->error("Error reading checkpoint file: {}", e.what()); + } +} + void XmlReader::validateBoundaries( const LinkedCellsConfig::BoundaryConfig& boundary) { if (boundary.x_high != boundary.x_low && diff --git a/src/io/file/in/xml/XmlReader.h b/src/io/file/in/xml/XmlReader.h index 874873d2..807374e1 100644 --- a/src/io/file/in/xml/XmlReader.h +++ b/src/io/file/in/xml/XmlReader.h @@ -43,19 +43,28 @@ class XmlReader { */ static void loadCheckpoint(const std::string& filepath, std::vector& particles); + + static void loadCheckpointMembrane(const std::string& filepath, + const ivec3& dimensions, + std::vector& particles); }; /** - * @brief validates that the number of bins are correct and not smaller than 1 and the output time is larger than 0 + * @brief validates that the number of bins are correct and not smaller than 1 + * and the output time is larger than 0 */ inline void validateStatisticsInput(const StatisticsConfig& stats) { if (stats.x_bins < 1 || stats.y_bins < 1) { - SpdWrapper::get()->error("Number of x-bins ({}) or y-bins ({}) is too small", stats.x_bins, stats.y_bins); + SpdWrapper::get()->error( + "Number of x-bins ({}) or y-bins ({}) is too small", stats.x_bins, + stats.y_bins); throw std::runtime_error("Number of x-bins or y-bins is too small"); } if (stats.output_interval < 1) { - SpdWrapper::get()->error("Output interval for the statistics is too small ({})", stats.output_interval); + SpdWrapper::get()->error( + "Output interval for the statistics is too small ({})", + stats.output_interval); throw std::runtime_error("Output interval for the statistics is too small"); } } diff --git a/src/io/file/in/xml/input.cxx b/src/io/file/in/xml/input.cxx index 8b414ee8..db873208 100644 --- a/src/io/file/in/xml/input.cxx +++ b/src/io/file/in/xml/input.cxx @@ -115,6 +115,26 @@ void MetadataType::checkpoint(::std::auto_ptr x) { this->checkpoint_.set(x); } +const MetadataType::checkpoint__optional& MetadataType::checkpoint_1() const { + return this->checkpoint__; +} + +MetadataType::checkpoint__optional& MetadataType::checkpoint_1() { + return this->checkpoint__; +} + +void MetadataType::checkpoint_1(const checkpoint__type& x) { + this->checkpoint__.set(x); +} + +void MetadataType::checkpoint_1(const checkpoint__optional& x) { + this->checkpoint__ = x; +} + +void MetadataType::checkpoint_1(::std::auto_ptr x) { + this->checkpoint__.set(x); +} + const MetadataType::statistics_optional& MetadataType::statistics() const { return this->statistics_; } @@ -135,6 +155,53 @@ void MetadataType::statistics(::std::auto_ptr x) { this->statistics_.set(x); } +// CheckpointWrapperType +// + +const CheckpointWrapperType::name_type& CheckpointWrapperType::name() const { + return this->name_.get(); +} + +CheckpointWrapperType::name_type& CheckpointWrapperType::name() { + return this->name_.get(); +} + +void CheckpointWrapperType::name(const name_type& x) { this->name_.set(x); } + +void CheckpointWrapperType::name(::std::auto_ptr x) { + this->name_.set(x); +} + +const CheckpointWrapperType::is_membrane_type& +CheckpointWrapperType::is_membrane() const { + return this->is_membrane_.get(); +} + +CheckpointWrapperType::is_membrane_type& CheckpointWrapperType::is_membrane() { + return this->is_membrane_.get(); +} + +void CheckpointWrapperType::is_membrane(const is_membrane_type& x) { + this->is_membrane_.set(x); +} + +const CheckpointWrapperType::domain_type& CheckpointWrapperType::domain() + const { + return this->domain_.get(); +} + +CheckpointWrapperType::domain_type& CheckpointWrapperType::domain() { + return this->domain_.get(); +} + +void CheckpointWrapperType::domain(const domain_type& x) { + this->domain_.set(x); +} + +void CheckpointWrapperType::domain(::std::auto_ptr x) { + this->domain_.set(x); +} + // StatisticsType // @@ -1133,6 +1200,7 @@ MetadataType::MetadataType(const container_type& container, t_end_(t_end, this), twoD_(twoD, this), checkpoint_(this), + checkpoint__(this), statistics_(this) {} MetadataType::MetadataType(::std::auto_ptr container, @@ -1146,6 +1214,7 @@ MetadataType::MetadataType(::std::auto_ptr container, t_end_(t_end, this), twoD_(twoD, this), checkpoint_(this), + checkpoint__(this), statistics_(this) {} MetadataType::MetadataType(const MetadataType& x, ::xml_schema::flags f, @@ -1157,6 +1226,7 @@ MetadataType::MetadataType(const MetadataType& x, ::xml_schema::flags f, t_end_(x.t_end_, f, this), twoD_(x.twoD_, f, this), checkpoint_(x.checkpoint_, f, this), + checkpoint__(x.checkpoint__, f, this), statistics_(x.statistics_, f, this) {} MetadataType::MetadataType(const ::xercesc::DOMElement& e, @@ -1168,6 +1238,7 @@ MetadataType::MetadataType(const ::xercesc::DOMElement& e, t_end_(this), twoD_(this), checkpoint_(this), + checkpoint__(this), statistics_(this) { if ((f & ::xml_schema::flags::base) == 0) { ::xsd::cxx::xml::dom::parser p(e, true, false, false); @@ -1242,6 +1313,18 @@ void MetadataType::parse(::xsd::cxx::xml::dom::parser& p, } } + // checkpoint_ + // + if (n.name() == "checkpoint_" && n.namespace_().empty()) { + ::std::auto_ptr r( + checkpoint__traits::create(i, f, this)); + + if (!this->checkpoint__) { + this->checkpoint__.set(r); + continue; + } + } + // statistics // if (n.name() == "statistics" && n.namespace_().empty()) { @@ -1291,6 +1374,7 @@ MetadataType& MetadataType::operator=(const MetadataType& x) { this->t_end_ = x.t_end_; this->twoD_ = x.twoD_; this->checkpoint_ = x.checkpoint_; + this->checkpoint__ = x.checkpoint__; this->statistics_ = x.statistics_; } @@ -1299,6 +1383,119 @@ MetadataType& MetadataType::operator=(const MetadataType& x) { MetadataType::~MetadataType() {} +// CheckpointWrapperType +// + +CheckpointWrapperType::CheckpointWrapperType( + const name_type& name, const is_membrane_type& is_membrane, + const domain_type& domain) + : ::xml_schema::type(), + name_(name, this), + is_membrane_(is_membrane, this), + domain_(domain, this) {} + +CheckpointWrapperType::CheckpointWrapperType( + const name_type& name, const is_membrane_type& is_membrane, + ::std::auto_ptr domain) + : ::xml_schema::type(), + name_(name, this), + is_membrane_(is_membrane, this), + domain_(domain, this) {} + +CheckpointWrapperType::CheckpointWrapperType(const CheckpointWrapperType& x, + ::xml_schema::flags f, + ::xml_schema::container* c) + : ::xml_schema::type(x, f, c), + name_(x.name_, f, this), + is_membrane_(x.is_membrane_, f, this), + domain_(x.domain_, f, this) {} + +CheckpointWrapperType::CheckpointWrapperType(const ::xercesc::DOMElement& e, + ::xml_schema::flags f, + ::xml_schema::container* c) + : ::xml_schema::type(e, f | ::xml_schema::flags::base, c), + name_(this), + is_membrane_(this), + domain_(this) { + if ((f & ::xml_schema::flags::base) == 0) { + ::xsd::cxx::xml::dom::parser p(e, true, false, false); + this->parse(p, f); + } +} + +void CheckpointWrapperType::parse(::xsd::cxx::xml::dom::parser& p, + ::xml_schema::flags f) { + for (; p.more_content(); p.next_content(false)) { + const ::xercesc::DOMElement& i(p.cur_element()); + const ::xsd::cxx::xml::qualified_name n( + ::xsd::cxx::xml::dom::name(i)); + + // name + // + if (n.name() == "name" && n.namespace_().empty()) { + ::std::auto_ptr r(name_traits::create(i, f, this)); + + if (!name_.present()) { + this->name_.set(r); + continue; + } + } + + // is_membrane + // + if (n.name() == "is_membrane" && n.namespace_().empty()) { + if (!is_membrane_.present()) { + this->is_membrane_.set(is_membrane_traits::create(i, f, this)); + continue; + } + } + + // domain + // + if (n.name() == "domain" && n.namespace_().empty()) { + ::std::auto_ptr r(domain_traits::create(i, f, this)); + + if (!domain_.present()) { + this->domain_.set(r); + continue; + } + } + + break; + } + + if (!name_.present()) { + throw ::xsd::cxx::tree::expected_element("name", ""); + } + + if (!is_membrane_.present()) { + throw ::xsd::cxx::tree::expected_element("is_membrane", ""); + } + + if (!domain_.present()) { + throw ::xsd::cxx::tree::expected_element("domain", ""); + } +} + +CheckpointWrapperType* CheckpointWrapperType::_clone( + ::xml_schema::flags f, ::xml_schema::container* c) const { + return new class CheckpointWrapperType(*this, f, c); +} + +CheckpointWrapperType& CheckpointWrapperType::operator=( + const CheckpointWrapperType& x) { + if (this != &x) { + static_cast< ::xml_schema::type&>(*this) = x; + this->name_ = x.name_; + this->is_membrane_ = x.is_membrane_; + this->domain_ = x.domain_; + } + + return *this; +} + +CheckpointWrapperType::~CheckpointWrapperType() {} + // StatisticsType // @@ -4021,6 +4218,15 @@ void operator<<(::xercesc::DOMElement& e, const MetadataType& i) { s << *i.checkpoint(); } + // checkpoint_ + // + if (i.checkpoint_1()) { + ::xercesc::DOMElement& s( + ::xsd::cxx::xml::dom::create_element("checkpoint_", e)); + + s << *i.checkpoint_1(); + } + // statistics // if (i.statistics()) { @@ -4031,6 +4237,35 @@ void operator<<(::xercesc::DOMElement& e, const MetadataType& i) { } } +void operator<<(::xercesc::DOMElement& e, const CheckpointWrapperType& i) { + e << static_cast(i); + + // name + // + { + ::xercesc::DOMElement& s(::xsd::cxx::xml::dom::create_element("name", e)); + + s << i.name(); + } + + // is_membrane + // + { + ::xercesc::DOMElement& s( + ::xsd::cxx::xml::dom::create_element("is_membrane", e)); + + s << i.is_membrane(); + } + + // domain + // + { + ::xercesc::DOMElement& s(::xsd::cxx::xml::dom::create_element("domain", e)); + + s << i.domain(); + } +} + void operator<<(::xercesc::DOMElement& e, const StatisticsType& i) { e << static_cast(i); diff --git a/src/io/file/in/xml/input.hxx b/src/io/file/in/xml/input.hxx index 3083fc0a..3621fdf6 100644 --- a/src/io/file/in/xml/input.hxx +++ b/src/io/file/in/xml/input.hxx @@ -241,6 +241,7 @@ const XMLCh* const tree_node_key = ::xsd::cxx::tree::user_data_keys::node; // Forward declarations. // class MetadataType; +class CheckpointWrapperType; class StatisticsType; class cuboidType; class membraneType; @@ -356,6 +357,22 @@ class MetadataType : public ::xml_schema::type { void checkpoint(::std::auto_ptr p); + // checkpoint_ + // + typedef ::CheckpointWrapperType checkpoint__type; + typedef ::xsd::cxx::tree::optional checkpoint__optional; + typedef ::xsd::cxx::tree::traits checkpoint__traits; + + const checkpoint__optional& checkpoint_1() const; + + checkpoint__optional& checkpoint_1(); + + void checkpoint_1(const checkpoint__type& x); + + void checkpoint_1(const checkpoint__optional& x); + + void checkpoint_1(::std::auto_ptr p); + // statistics // typedef ::StatisticsType statistics_type; @@ -405,9 +422,83 @@ class MetadataType : public ::xml_schema::type { ::xsd::cxx::tree::one t_end_; ::xsd::cxx::tree::one twoD_; checkpoint_optional checkpoint_; + checkpoint__optional checkpoint__; statistics_optional statistics_; }; +class CheckpointWrapperType : public ::xml_schema::type { + public: + // name + // + typedef ::xml_schema::string name_type; + typedef ::xsd::cxx::tree::traits name_traits; + + const name_type& name() const; + + name_type& name(); + + void name(const name_type& x); + + void name(::std::auto_ptr p); + + // is_membrane + // + typedef ::xml_schema::boolean is_membrane_type; + typedef ::xsd::cxx::tree::traits is_membrane_traits; + + const is_membrane_type& is_membrane() const; + + is_membrane_type& is_membrane(); + + void is_membrane(const is_membrane_type& x); + + // domain + // + typedef ::Ivec3Type domain_type; + typedef ::xsd::cxx::tree::traits domain_traits; + + const domain_type& domain() const; + + domain_type& domain(); + + void domain(const domain_type& x); + + void domain(::std::auto_ptr p); + + // Constructors. + // + CheckpointWrapperType(const name_type&, const is_membrane_type&, + const domain_type&); + + CheckpointWrapperType(const name_type&, const is_membrane_type&, + ::std::auto_ptr); + + CheckpointWrapperType(const ::xercesc::DOMElement& e, + ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + CheckpointWrapperType(const CheckpointWrapperType& x, + ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + virtual CheckpointWrapperType* _clone(::xml_schema::flags f = 0, + ::xml_schema::container* c = 0) const; + + CheckpointWrapperType& operator=(const CheckpointWrapperType& x); + + virtual ~CheckpointWrapperType(); + + // Implementation. + // + protected: + void parse(::xsd::cxx::xml::dom::parser&, ::xml_schema::flags); + + protected: + ::xsd::cxx::tree::one name_; + ::xsd::cxx::tree::one is_membrane_; + ::xsd::cxx::tree::one domain_; +}; + class StatisticsType : public ::xml_schema::type { public: // x_bins @@ -2307,6 +2398,8 @@ void simulation_(::xercesc::DOMDocument& d, const ::simulation& x, void operator<<(::xercesc::DOMElement&, const MetadataType&); +void operator<<(::xercesc::DOMElement&, const CheckpointWrapperType&); + void operator<<(::xercesc::DOMElement&, const StatisticsType&); void operator<<(::xercesc::DOMElement&, const cuboidType&); diff --git a/src/io/file/out/XmlWriter.cpp b/src/io/file/out/XmlWriter.cpp index b73bc10e..a3f1bd10 100644 --- a/src/io/file/out/XmlWriter.cpp +++ b/src/io/file/out/XmlWriter.cpp @@ -41,6 +41,7 @@ void XmlWriter::writeFile(ParticleContainer& particle_container, ParticlesType xml_particles; SpdWrapper::get()->info("Writing {} particles to {}", particle_container.size(), filepath.c_str()); + particle_container.singleIterator( [&xml_particles](const Particle& particle) { const ParticleType xml_particle = wrapParticle(particle); diff --git a/tests/CheckpointTest.cpp b/tests/CheckpointTest.cpp index 7dc9edf3..a35d97cf 100644 --- a/tests/CheckpointTest.cpp +++ b/tests/CheckpointTest.cpp @@ -74,18 +74,60 @@ TEST(Checkpoint, cuboid) { XmlReader::read(particles1, name1, arguments1); ASSERT_EQ(particles.size(), particles1.size()); + // DVEC3 because of slight rounding in velocity + for (size_t i = 0; i < particles.size(); ++i) { + ASSERT_EQ_VEC3(particles[i].getX(), particles1[i].getX(), + "Vectors not equal at index " + std::to_string(i)); + ASSERT_EQ_VEC3(particles[i].getV(), particles1[i].getV(), + "Vector velocity not near at index " + std::to_string(i)); + } +} + +TEST(Checkpoint, membrane) { + char arg0[] = "./MolSim"; + char arg1[] = "-f"; + char arg2[] = "../../tests/checkpoint_input_membrane_test.xml"; + char* argv[] = {arg0, arg1, arg2}; + auto [name, step, write_checkpoint] = CLArgumentParser::parse(3, argv); + // const char * name = arg2; + + Arguments arguments; + std::vector particles; + + XmlReader::read(particles, name, arguments); + + std::unique_ptr container; + if (std::holds_alternative(arguments.container_data)) { + const LinkedCellsConfig& ld = + std::get(arguments.container_data); + container = std::make_unique(ld); + } + container->addParticles(particles); + container->imposeInvariant(); + + std::cout << particles.size() << " particles" << std::endl; + + XmlWriter::writeFile(*container, "../../input/checkpoint_membrane_test.xml"); + + std::cout << "New file trying .... " << std::endl; + char arg01[] = "MolSim"; + char arg11[] = "-f"; + char arg21[] = "../../tests/checkpoint_output_membrane_test.xml"; + char arg31[] = "-c"; + char* argv1[] = {arg01, arg11, arg21, arg31}; + auto [name1, step1, write_checkpoint1] = CLArgumentParser::parse(4, argv1); - std::sort( - particles.begin(), particles.end(), - [](const Particle& a, const Particle& b) { return a.getX() < b.getX(); }); + Arguments arguments1; + std::vector particles1; + XmlReader::read(particles1, name1, arguments1); + + ASSERT_EQ(particles.size(), particles1.size()); - std::sort( - particles1.begin(), particles1.end(), - [](const Particle& a, const Particle& b) { return a.getX() < b.getX(); }); + for (std::size_t i = 0; i < particles.size(); ++i) { + ASSERT_EQ(particles[i].getNeighbours().size(), + particles1[i].getNeighbours().size()); + } - // ASSERT vs NEAR is ok here since positions are evenly spaced but velocity - // may be random due to brownian motion init - // TODO: is this true? for (size_t i = 0; i < particles.size(); ++i) { ASSERT_EQ_VEC3(particles[i].getX(), particles1[i].getX(), "Vectors not equal at index " + std::to_string(i)); diff --git a/tests/checkpoint_input_membrane_test.xml b/tests/checkpoint_input_membrane_test.xml new file mode 100644 index 00000000..ef4eb381 --- /dev/null +++ b/tests/checkpoint_input_membrane_test.xml @@ -0,0 +1,103 @@ + + + + + + + 148 + 148 + 148 + + 4.0 + + + + + + + + + + + + + + + + + + + + + + + + + -0.001 + 2 + + + 2.2 + 300 + + + + 17 + 24 + 0 + + + 17 + 25 + 0 + + + 18 + 24 + 0 + + + 18 + 25 + 0 + + + + 0 + 0 + 0.8 + + + + + 0.01 + 500 + false + + + + + 0 + 0 + 0 + + + 15 + 15 + 1.5 + + + 50 + 50 + 1 + + 1 + 2.2 + 1.0 + 1.0 + 1.0 + 0.0 + + + diff --git a/tests/checkpoint_input_test.xml b/tests/checkpoint_input_test.xml index 7153c2be..04d84c67 100644 --- a/tests/checkpoint_input_test.xml +++ b/tests/checkpoint_input_test.xml @@ -61,7 +61,7 @@ 1.0 5.0 1.0 - 0.1 + 0.0 diff --git a/tests/checkpoint_output_membrane_test.xml b/tests/checkpoint_output_membrane_test.xml new file mode 100644 index 00000000..37860049 --- /dev/null +++ b/tests/checkpoint_output_membrane_test.xml @@ -0,0 +1,51 @@ + + + + + + + 300 + 300 + 1 + + 3.0 + + + + + + + + + + + + + + + + + + + + + + + + + + 0.0005 + 0 + true + + ../../input/checkpoint_membrane_test.xml + true + + 50 + 50 + 1 + + + + diff --git a/tests/checkpoint_output_test.xml b/tests/checkpoint_output_test.xml index 5e7f79f1..f94e0a6e 100644 --- a/tests/checkpoint_output_test.xml +++ b/tests/checkpoint_output_test.xml @@ -38,6 +38,14 @@ 0.0005 0 true - ../../input/checkpoint_test.xml + + ../../input/checkpoint_test.xml + false + + 0 + 0 + 0 + + From b711d5a750d28428921f61f2cf85d67ac660f090 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Wed, 29 Jan 2025 16:52:46 +0100 Subject: [PATCH 091/136] converted old tests to correct form --- tests/CheckpointTest.cpp | 19 ++++++------------- 1 file changed, 6 insertions(+), 13 deletions(-) diff --git a/tests/CheckpointTest.cpp b/tests/CheckpointTest.cpp index a35d97cf..209802b1 100644 --- a/tests/CheckpointTest.cpp +++ b/tests/CheckpointTest.cpp @@ -26,7 +26,6 @@ TEST(Checkpoint, cuboid) { char arg2[] = "../../tests/checkpoint_input_test.xml"; char* argv[] = {arg0, arg1, arg2}; auto [name, step, write_checkpoint] = CLArgumentParser::parse(3, argv); - // const char * name = arg2; Arguments arguments; std::vector particles; @@ -50,14 +49,6 @@ TEST(Checkpoint, cuboid) { container->imposeInvariant(); std::cout << particles.size() << " particles" << std::endl; - std::vector> interactive_forces; - interactive_forces.push_back(std::make_unique()); - - std::vector> singular_forces; - std::vector> index_forces; - - VerletIntegrator verlet_integrator(interactive_forces, singular_forces, - index_forces, 0.1); XmlWriter::writeFile(*container, "../../input/checkpoint_test.xml"); @@ -74,7 +65,6 @@ TEST(Checkpoint, cuboid) { XmlReader::read(particles1, name1, arguments1); ASSERT_EQ(particles.size(), particles1.size()); - // DVEC3 because of slight rounding in velocity for (size_t i = 0; i < particles.size(); ++i) { ASSERT_EQ_VEC3(particles[i].getX(), particles1[i].getX(), "Vectors not equal at index " + std::to_string(i)); @@ -83,13 +73,16 @@ TEST(Checkpoint, cuboid) { } } +/* + * Test whether membranes (and especially the particle neighbours) are correctly + * translated into a checkpoint + */ TEST(Checkpoint, membrane) { char arg0[] = "./MolSim"; char arg1[] = "-f"; char arg2[] = "../../tests/checkpoint_input_membrane_test.xml"; char* argv[] = {arg0, arg1, arg2}; auto [name, step, write_checkpoint] = CLArgumentParser::parse(3, argv); - // const char * name = arg2; Arguments arguments; std::vector particles; @@ -131,7 +124,7 @@ TEST(Checkpoint, membrane) { for (size_t i = 0; i < particles.size(); ++i) { ASSERT_EQ_VEC3(particles[i].getX(), particles1[i].getX(), "Vectors not equal at index " + std::to_string(i)); - DVEC3_NEAR(particles[i].getV(), particles1[i].getV(), - "Vector velocity not near at index " + std::to_string(i)); + ASSERT_EQ_VEC3(particles[i].getV(), particles1[i].getV(), + "Vector velocity not near at index " + std::to_string(i)); } } From 59651c409251eef76ff7e577fbcfb4358df1e795 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Wed, 29 Jan 2025 17:05:29 +0100 Subject: [PATCH 092/136] fix xml files --- input/input.xsd | 3 +- input/week43.xml | 10 ++++- input/week43periodic.xml | 10 ++++- src/io/file/in/xml/XmlReader.cpp | 12 ++---- src/io/file/in/xml/input.cxx | 46 ----------------------- src/io/file/in/xml/input.hxx | 19 +--------- tests/XmlReaderTest.cpp | 16 +++++--- tests/checkpoint_output_membrane_test.xml | 4 +- tests/checkpoint_output_test.xml | 4 +- 9 files changed, 39 insertions(+), 85 deletions(-) diff --git a/input/input.xsd b/input/input.xsd index 6fe9bf0b..7308225b 100644 --- a/input/input.xsd +++ b/input/input.xsd @@ -41,8 +41,7 @@ - - + diff --git a/input/week43.xml b/input/week43.xml index fec5f7e1..cc8a8e9a 100644 --- a/input/week43.xml +++ b/input/week43.xml @@ -42,7 +42,15 @@ 0.0005 40 true - ../scripts/output/test.xml + + ../scripts/output/test.xml + false + + 0 + 0 + 0 + + diff --git a/input/week43periodic.xml b/input/week43periodic.xml index 35fb0004..6295cfbf 100644 --- a/input/week43periodic.xml +++ b/input/week43periodic.xml @@ -42,7 +42,15 @@ 0.0005 40 true - ../scripts/output/test.xml + + ../scripts/output/test.xml + false + + 0 + 0 + 0 + + diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 77fd4f54..7e47a2dc 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -109,16 +109,12 @@ void XmlReader::read(std::vector& particles, simulation_parameters.index_force_configs.push_back(index_force_config); } INFO("Checking if checkpoint is present ...") - //if (metadata.checkpoint().present()) { - // loadCheckpoint(metadata.checkpoint().get(), particles); - //} - if (metadata.checkpoint_1().present()) { + if (metadata.checkpoint().present()) { INFO("Membrane checkpoint present") - auto name = - static_cast(metadata.checkpoint_1()->name()); - if (bool is_membrane = metadata.checkpoint_1()->is_membrane()) { + auto name = static_cast(metadata.checkpoint()->name()); + if (bool is_membrane = metadata.checkpoint()->is_membrane()) { ivec3 dimensions = unwrapVec( - metadata.checkpoint_1()->domain(), "domain of membrane checkpoint"); + metadata.checkpoint()->domain(), "domain of membrane checkpoint"); loadCheckpointMembrane(name, dimensions, particles); } else { loadCheckpoint(name, particles); diff --git a/src/io/file/in/xml/input.cxx b/src/io/file/in/xml/input.cxx index db873208..6dd9695f 100644 --- a/src/io/file/in/xml/input.cxx +++ b/src/io/file/in/xml/input.cxx @@ -115,26 +115,6 @@ void MetadataType::checkpoint(::std::auto_ptr x) { this->checkpoint_.set(x); } -const MetadataType::checkpoint__optional& MetadataType::checkpoint_1() const { - return this->checkpoint__; -} - -MetadataType::checkpoint__optional& MetadataType::checkpoint_1() { - return this->checkpoint__; -} - -void MetadataType::checkpoint_1(const checkpoint__type& x) { - this->checkpoint__.set(x); -} - -void MetadataType::checkpoint_1(const checkpoint__optional& x) { - this->checkpoint__ = x; -} - -void MetadataType::checkpoint_1(::std::auto_ptr x) { - this->checkpoint__.set(x); -} - const MetadataType::statistics_optional& MetadataType::statistics() const { return this->statistics_; } @@ -1200,7 +1180,6 @@ MetadataType::MetadataType(const container_type& container, t_end_(t_end, this), twoD_(twoD, this), checkpoint_(this), - checkpoint__(this), statistics_(this) {} MetadataType::MetadataType(::std::auto_ptr container, @@ -1214,7 +1193,6 @@ MetadataType::MetadataType(::std::auto_ptr container, t_end_(t_end, this), twoD_(twoD, this), checkpoint_(this), - checkpoint__(this), statistics_(this) {} MetadataType::MetadataType(const MetadataType& x, ::xml_schema::flags f, @@ -1226,7 +1204,6 @@ MetadataType::MetadataType(const MetadataType& x, ::xml_schema::flags f, t_end_(x.t_end_, f, this), twoD_(x.twoD_, f, this), checkpoint_(x.checkpoint_, f, this), - checkpoint__(x.checkpoint__, f, this), statistics_(x.statistics_, f, this) {} MetadataType::MetadataType(const ::xercesc::DOMElement& e, @@ -1238,7 +1215,6 @@ MetadataType::MetadataType(const ::xercesc::DOMElement& e, t_end_(this), twoD_(this), checkpoint_(this), - checkpoint__(this), statistics_(this) { if ((f & ::xml_schema::flags::base) == 0) { ::xsd::cxx::xml::dom::parser p(e, true, false, false); @@ -1313,18 +1289,6 @@ void MetadataType::parse(::xsd::cxx::xml::dom::parser& p, } } - // checkpoint_ - // - if (n.name() == "checkpoint_" && n.namespace_().empty()) { - ::std::auto_ptr r( - checkpoint__traits::create(i, f, this)); - - if (!this->checkpoint__) { - this->checkpoint__.set(r); - continue; - } - } - // statistics // if (n.name() == "statistics" && n.namespace_().empty()) { @@ -1374,7 +1338,6 @@ MetadataType& MetadataType::operator=(const MetadataType& x) { this->t_end_ = x.t_end_; this->twoD_ = x.twoD_; this->checkpoint_ = x.checkpoint_; - this->checkpoint__ = x.checkpoint__; this->statistics_ = x.statistics_; } @@ -4218,15 +4181,6 @@ void operator<<(::xercesc::DOMElement& e, const MetadataType& i) { s << *i.checkpoint(); } - // checkpoint_ - // - if (i.checkpoint_1()) { - ::xercesc::DOMElement& s( - ::xsd::cxx::xml::dom::create_element("checkpoint_", e)); - - s << *i.checkpoint_1(); - } - // statistics // if (i.statistics()) { diff --git a/src/io/file/in/xml/input.hxx b/src/io/file/in/xml/input.hxx index 3621fdf6..c9b38a97 100644 --- a/src/io/file/in/xml/input.hxx +++ b/src/io/file/in/xml/input.hxx @@ -343,7 +343,7 @@ class MetadataType : public ::xml_schema::type { // checkpoint // - typedef ::xml_schema::string checkpoint_type; + typedef ::CheckpointWrapperType checkpoint_type; typedef ::xsd::cxx::tree::optional checkpoint_optional; typedef ::xsd::cxx::tree::traits checkpoint_traits; @@ -357,22 +357,6 @@ class MetadataType : public ::xml_schema::type { void checkpoint(::std::auto_ptr p); - // checkpoint_ - // - typedef ::CheckpointWrapperType checkpoint__type; - typedef ::xsd::cxx::tree::optional checkpoint__optional; - typedef ::xsd::cxx::tree::traits checkpoint__traits; - - const checkpoint__optional& checkpoint_1() const; - - checkpoint__optional& checkpoint_1(); - - void checkpoint_1(const checkpoint__type& x); - - void checkpoint_1(const checkpoint__optional& x); - - void checkpoint_1(::std::auto_ptr p); - // statistics // typedef ::StatisticsType statistics_type; @@ -422,7 +406,6 @@ class MetadataType : public ::xml_schema::type { ::xsd::cxx::tree::one t_end_; ::xsd::cxx::tree::one twoD_; checkpoint_optional checkpoint_; - checkpoint__optional checkpoint__; statistics_optional statistics_; }; diff --git a/tests/XmlReaderTest.cpp b/tests/XmlReaderTest.cpp index 45aff5ca..1eb7beda 100644 --- a/tests/XmlReaderTest.cpp +++ b/tests/XmlReaderTest.cpp @@ -4,7 +4,8 @@ #include "../src/io/file/in/xml/XmlReader.h" -// #include "io/file/in/xml/input.cxx" // <- this is necessary at least on clang +// #include "io/file/in/xml/input.cxx" // <- this is necessary at least on +// clang #include "io/file/in/xml/input.hxx" #include "io/file/out/checkpoint-schema.cxx" #include "io/file/out/checkpoint-schema.hxx" @@ -87,7 +88,6 @@ TEST(XmlReader, testCuboidSpheroidLinkedCells) { EXPECT_EQ(config.boundary_config.z_low, LinkedCellsConfig::Outflow); } - namespace fs = std::filesystem; [[nodiscard]] bool isXMLFile(const fs::path& filePath) noexcept { @@ -114,17 +114,23 @@ void processXMLFilesInInput(std::vector& paths) { std::cerr << "Error: " << e.what() << std::endl; } } + + +/* + * This tests that all our current and past input files can still be read + */ TEST(XmlReader, all_inputs_no_error) { std::vector paths; processXMLFilesInInput(paths); for (const auto& path : paths) { + // because this requires checkpoints that havent been written yet -> these + // are adressed in different tests if (path != "../../input/week43.xml" && path != "../../input/week43periodic.xml" && - path != "../../input/checkpoint_test.xml") { // because this requires - // checkpoint + path != "../../input/checkpoint_test.xml" && + path != "../../input/checkpoint_membrane_test.xml") { SpdWrapper::get()->info("Path {}", path.c_str()); - // that isnt written yet std::vector particles; EXPECT_NO_FATAL_FAILURE(XmlReader::read(particles, path, arguments)); } diff --git a/tests/checkpoint_output_membrane_test.xml b/tests/checkpoint_output_membrane_test.xml index 37860049..3708b5d8 100644 --- a/tests/checkpoint_output_membrane_test.xml +++ b/tests/checkpoint_output_membrane_test.xml @@ -38,7 +38,7 @@ 0.0005 0 true - + ../../input/checkpoint_membrane_test.xml true @@ -46,6 +46,6 @@ 50 1 - + diff --git a/tests/checkpoint_output_test.xml b/tests/checkpoint_output_test.xml index f94e0a6e..7fe1c2da 100644 --- a/tests/checkpoint_output_test.xml +++ b/tests/checkpoint_output_test.xml @@ -38,7 +38,7 @@ 0.0005 0 true - + ../../input/checkpoint_test.xml false @@ -46,6 +46,6 @@ 0 0 - + From e3837f604003fa4db5c490f72121bf433ea338bf Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Wed, 29 Jan 2025 17:10:24 +0100 Subject: [PATCH 093/136] add docs and correct singular gravity test --- tests/SingularGravityTest.cpp | 19 ++++++++++++++----- tests/TruncatedLennardJones.cpp | 6 +++--- tests/VerletIntegratorTest.cpp | 4 ++-- tests/XmlReaderTest.cpp | 9 +++++++-- 4 files changed, 26 insertions(+), 12 deletions(-) diff --git a/tests/SingularGravityTest.cpp b/tests/SingularGravityTest.cpp index bb96b6ea..20cc4ed3 100644 --- a/tests/SingularGravityTest.cpp +++ b/tests/SingularGravityTest.cpp @@ -11,6 +11,9 @@ #include "forces/SingularGravity.h" #include "testUtil.h" +/** + * Tests singular gravity correctness in x direction + */ TEST(SingularGravity, x_direction) { SingularGravity sg(-12.44, 0); Particle p({0, 0, 0}, {0, 0, 0}, 1, 1, 1); @@ -18,6 +21,9 @@ TEST(SingularGravity, x_direction) { DVEC3_NEAR(p.getF(), {-12.44, 0, 0}, "Singular gravity not equal"); } +/** + * Tests singular gravity correctness in y direction + */ TEST(SingularGravity, y_direction) { SingularGravity sg(-12.44, 1); Particle p({0, 0, 0}, {0, 0, 0}, 1, 1, 1); @@ -25,19 +31,22 @@ TEST(SingularGravity, y_direction) { DVEC3_NEAR(p.getF(), {0, -12.44, 0.0}, "Singular Gravity not equal"); } +/** + * Tests singular gravity correctness in z direction + */ TEST(SingularGravity, z_direction) { - SingularGravity sg(-12.44, 1); + SingularGravity sg(-12.44, 2); Particle p({0, 0, 0}, {0, 0, 0}, 1, 1, 1); p.addF(sg.applyForce(p)); - DVEC3_NEAR(p.getF(), {0,0, -12.44}, "Singular Gravity not equal"); + DVEC3_NEAR(p.getF(), {0, 0, -12.44}, "Singular Gravity not equal"); } +/** + * Tests singular gravity correctness for different mass + */ TEST(SingularGravity, mass_multiplier) { SingularGravity sg(-12.44, 1); Particle p({0, 0, 0}, {0, 0, 0}, 2, 1, 1); p.addF(sg.applyForce(p)); DVEC3_NEAR(p.getF(), {0, -24.88, 0.0}, "Singular Gravity not equal"); } - - - diff --git a/tests/TruncatedLennardJones.cpp b/tests/TruncatedLennardJones.cpp index 90e30393..5acd454f 100644 --- a/tests/TruncatedLennardJones.cpp +++ b/tests/TruncatedLennardJones.cpp @@ -9,7 +9,7 @@ #include "debug/debug_print.h" #include "testUtil.h" -/* +/** * TruncatedLennardJones with distance >= sigma * c */ TEST(TruncatedLennardJones, attractive_part) { @@ -21,7 +21,7 @@ TEST(TruncatedLennardJones, attractive_part) { DVEC3_NEAR(f, {0, 0, 0}, "Directional force wrong", 1e-5); } -/* +/** * TruncatedLennardJones with a distance < sigma * c */ TEST(TruncatedLennardJones, repulsive_part) { @@ -33,7 +33,7 @@ TEST(TruncatedLennardJones, repulsive_part) { DVEC3_NEAR(f, {-120, 0, 0}, "Directional force wrong", 1e-5); } -/* +/** * TruncatedLennardJones at almost the cutoff */ TEST(TruncatedLennardJones, cutoff_part) { diff --git a/tests/VerletIntegratorTest.cpp b/tests/VerletIntegratorTest.cpp index c527ebd0..9db59c0e 100644 --- a/tests/VerletIntegratorTest.cpp +++ b/tests/VerletIntegratorTest.cpp @@ -8,7 +8,7 @@ #include "forces/SingularGravity.h" #include "testUtil.h" -/* +/** * Positions correct after one step, arbitrary example 1 */ TEST(VerletIntegrator, step1) { @@ -36,7 +36,7 @@ TEST(VerletIntegrator, step1) { DVEC3_NEAR(p.getV(), {1, 0.005, 0}, "Velocity wrong.", 1e-5f); } -/* +/** * Positions correct after one step, arbitrary example 2 */ TEST(VerletIntegrator, step2) { diff --git a/tests/XmlReaderTest.cpp b/tests/XmlReaderTest.cpp index 1eb7beda..5aae049f 100644 --- a/tests/XmlReaderTest.cpp +++ b/tests/XmlReaderTest.cpp @@ -90,10 +90,16 @@ TEST(XmlReader, testCuboidSpheroidLinkedCells) { namespace fs = std::filesystem; +/** + * checks if the extension is xml + */ [[nodiscard]] bool isXMLFile(const fs::path& filePath) noexcept { return filePath.extension() == ".xml"; } +/** + * collects all files in the input directory for further testing + */ void processXMLFilesInInput(std::vector& paths) { const std::string inputDir = "../../input"; @@ -115,8 +121,7 @@ void processXMLFilesInInput(std::vector& paths) { } } - -/* +/** * This tests that all our current and past input files can still be read */ TEST(XmlReader, all_inputs_no_error) { From 5464f9a2f735f0d8c1fb095c007f95c2dc9ff367 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= <34962223+MaximilianBoehmichen@users.noreply.github.com> Date: Wed, 29 Jan 2025 17:26:12 +0100 Subject: [PATCH 094/136] Update LinkedCellsContainer.cpp fix parallel outflow issue --- src/defs/containers/LinkedCellsContainer.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 192742e9..33e9b710 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -414,7 +414,7 @@ void LinkedCellsContainer::computeInteractiveForces( int num_threads = omp_get_max_threads(); // SpdWrapper::get()->critical("num threads: {}", num_threads); std::vector> force_buffers( - num_threads, std::vector(particle_count_, {0, 0, 0})); + num_threads, std::vector(particles_.size(), {0, 0, 0})); #ifdef _OPENMP #pragma omp parallel for schedule(dynamic) #endif From d39892a381dac0c161261e3fc155bc5a832c6dbf Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Wed, 29 Jan 2025 21:03:32 +0100 Subject: [PATCH 095/136] single iterator --- src/defs/containers/LinkedCellsContainer.cpp | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 33e9b710..5ce9fcab 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -256,8 +256,10 @@ void LinkedCellsContainer::imposeInvariant() { void LinkedCellsContainer::singleIterator( const std::function &f) { - for (auto &p : particles_) { - f(p); + for (const auto &cell : cells_) { + for (const auto &p : cell) { + f(*p); + } } } From 7ca86833a523f0ab119c84696baf2a881a99bf11 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Wed, 29 Jan 2025 23:45:18 +0100 Subject: [PATCH 096/136] why does a rewrite with copy&paste fix stuff????? --- src/defs/containers/LinkedCellsContainer.cpp | 206 ++++++++----------- src/defs/containers/LinkedCellsContainer.h | 33 +++ 2 files changed, 114 insertions(+), 125 deletions(-) diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 33e9b710..fcbff592 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -111,6 +111,8 @@ LinkedCellsContainer::LinkedCellsContainer( // std::mt19937 g(rd()); // std::shuffle(cells_.begin(), cells_.end(), g); + + initializeC18Schema(); } void LinkedCellsContainer::addParticle(Particle &p) { @@ -213,6 +215,9 @@ void LinkedCellsContainer::imposeInvariant() { // (*it)->getX()[2], should_be_cell[0], should_be_cell[1], // should_be_cell[2]); + if (!isValidCellCoordinate(should_be_cell)) { + std::cout << (*it)->getX()[0] << ", " << (*it)->getX()[1] << ", " << (*it)->getX()[2] << std::endl; + } cells_[shouldBeIndex].push_back(*it); it = cells_[index].erase(it); } @@ -256,8 +261,10 @@ void LinkedCellsContainer::imposeInvariant() { void LinkedCellsContainer::singleIterator( const std::function &f) { - for (auto &p : particles_) { - f(p); + for (const auto cell : cells_) { + for (const auto p : cell) { + f(*p); + } } } @@ -385,14 +392,9 @@ void LinkedCellsContainer::haloIterator( } } -void LinkedCellsContainer::computeInteractiveForces( - const std::vector> &interactive_forces) { - // parallelization type 1: Force buffers - // INFO_FMT("INteractive size in computed --- {}", interactive_forces.size()); - // TODO: dont necessarily require OPENMP - // #ifdef _OPENMP - // original c18 scheme to implement newton3 - const std::array offsets = {{ +void LinkedCellsContainer::computeInteractiveForces(const + std::vector>& interactive_forces) { + constexpr std::array offsets = {{ // 9 x facing {{1, -1, -1}}, {{1, -1, 0}}, @@ -411,133 +413,87 @@ void LinkedCellsContainer::computeInteractiveForces( {{0, 0, 1}}, }}; - int num_threads = omp_get_max_threads(); - // SpdWrapper::get()->critical("num threads: {}", num_threads); - std::vector> force_buffers( - num_threads, std::vector(particles_.size(), {0, 0, 0})); -#ifdef _OPENMP -#pragma omp parallel for schedule(dynamic) -#endif - for (std::size_t cell_index = 0; cell_index < cells_.size(); cell_index++) { - std::vector &cell_particles = cells_[cell_index]; - if (cell_particles.empty()) continue; - - int thread_id = omp_get_thread_num(); - std::vector &force_buffer = force_buffers[thread_id]; - - // SpdWrapper::get()->critical("threadid: {}", thread_id); - - ivec3 cell_coordinate = cellIndexToCoord(cell_index); - DEBUG_PRINT_FMT("cell index: {}; coord = ({}, {}, {}); halo? = {}", - cell_index, cell_coordinate[0], cell_coordinate[1], - cell_coordinate[2], isHalo(cell_index)) - - // iterate over particles inside cell - for (std::size_t i = 0; i < cell_particles.size(); ++i) { - for (std::size_t j = i + 1; j < cell_particles.size(); ++j) { - const dvec3 p = cell_particles[i]->getX(); - const dvec3 q = cell_particles[j]->getX(); - if (dvec3 d = {p[0] - q[0], p[1] - q[1], p[2] - q[2]}; - d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff_ * cutoff_) - continue; - - dvec3 f12 = {0, 0, 0}; - for (auto &force : interactive_forces) { - // INFO("IN LOOOOPS") - dvec3 ftmp = - force->directionalForce(*cell_particles[i], *cell_particles[j]); - // InfoVec("computed force ", ftmp); - f12 = f12 + ftmp; - } - - // SpdWrapper::get()->critical("f12: {}, {}, {}", f12[0], f12[1], - // f12[2]); - - force_buffer[cell_particles[i]->getId()] = - force_buffer[cell_particles[i]->getId()] + f12; - force_buffer[cell_particles[j]->getId()] = - force_buffer[cell_particles[j]->getId()] - f12; - } - } - - // iterate over neighbouring particles - for (auto &offset : offsets) { - // compute neighbourIndex and check if it is valid - const ivec3 neighbour_coord = {cell_coordinate[0] + offset[0], - cell_coordinate[1] + offset[1], - cell_coordinate[2] + offset[2]}; - - if (!isValidCellCoordinate(neighbour_coord)) { - DEBUG_PRINT_FMT("Invalid coord: ({}, {}, {})", neighbour_coord[0], - neighbour_coord[1], neighbour_coord[2]) + for (auto &colour : c18_colours_) { + #ifdef _OPENMP + #pragma omp parallel for schedule(dynamic) + #endif + for (const std::size_t cell_index : colour) { + if (cells_[cell_index].empty()) { continue; } - - const size_t neighbour_index = cellCoordToIndex(neighbour_coord); - DEBUG_PRINT_FMT( - "Checking cell i={}; c=({}, {}, {}) for pairs (offset = ({}, {}, " - "{}))", - neighbour_index, neighbour_coord[0], neighbour_coord[1], - neighbour_coord[2], offset[0], offset[1], offset[2]); - - // go over all pairs with neighbour particles - std::vector &neighbour_particles = cells_[neighbour_index]; - if (neighbour_particles.empty()) continue; - - for (auto &cell_particle : cell_particles) { - for (auto &neighbour_particle : neighbour_particles) { - auto p = cell_particle->getX(); - auto q = neighbour_particle->getX(); - - if (dvec3 d = {p[0] - q[0], p[1] - q[1], p[2] - q[2]}; + ivec3 cell_coordinate = cellIndexToCoord(cell_index); + auto &cell = cells_[cell_index]; + + // iterate over particles inside cell + for (std::size_t p1 = 0; p1 < cell.size(); p1++) { + for (std::size_t p2 = p1 + 1; p2 < cell.size(); p2++) { + const auto p = cell[p1]; + const auto q = cell[p2]; + const dvec3 p_X = p->getX(); + const dvec3 q_X = q->getX(); + if (dvec3 d = {p_X[0] - q_X[0], p_X[1] - q_X[1], p_X[2] - q_X[2]}; d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff_ * cutoff_) continue; - - dvec3 f12 = {0, 0, 0}; - // SpdWrapper::get()->critical("interactive forces size: {}", - // interactive_forces.size()); + dvec3 neighbour_force = {0, 0, 0}; for (auto &force : interactive_forces) { - f12 = f12 + - force->directionalForce(*cell_particle, *neighbour_particle); + neighbour_force = neighbour_force + force->directionalForce(*p, *q); } + p->addF(neighbour_force); + q->subF(neighbour_force); + DEBUG_PRINT_FMT("Intra cell pair: ({}, {})", p->getType(), + q->getType()); + } + } - // SpdWrapper::get()->critical("f12 (2): {}, {}, {}", f12[0], f12[1], - // f12[2]); + // iterate over neighbouring newton3 cells + for (auto &offset : offsets) { + // compute neighbourCoord and check if it is valid + const ivec3 neighbourCoord = {cell_coordinate[0] + offset[0], + cell_coordinate[1] + offset[1], + cell_coordinate[2] + offset[2]}; - force_buffer[cell_particle->getId()] = - force_buffer[cell_particle->getId()] + f12; - force_buffer[neighbour_particle->getId()] = - force_buffer[neighbour_particle->getId()] - f12; + if (!isValidCellCoordinate(neighbourCoord)) { + DEBUG_PRINT_FMT("Invalid coord: ({}, {}, {})", neighbourCoord[0], + neighbourCoord[1], neighbourCoord[2]) + continue; } - } - } - } -#ifdef _OPENMP -#pragma omp barrier -// #pragma omp parallel for schedule(static) -#endif - // for some reason parallelising this makes it slower, no matter which - // approach is used - // #pragma omp parallel for collapse(2) - for (size_t j = 0; j < particle_count_; j++) { - for (size_t i = 1; i < num_threads; i++) { - // #pragma omp critical - { force_buffers[0][j] = force_buffers[0][j] + force_buffers[i][j]; } - // SpdWrapper::get()->critical("forcebuffer[{}][{}] = {}, {}, {}", i, j, + const size_t neighbourIndex = cellCoordToIndex(neighbourCoord); + DEBUG_PRINT_FMT( + "Checking cell i={}; c=({}, {}, {}) for pairs (offset = ({}, {}, " + "{}))", + neighbourIndex, neighbourCoord[0], neighbourCoord[1], + neighbourCoord[2], offset[0], offset[1], offset[2]); + + // go over all pairs with neighbour particles + auto &neighbour_particles = cells_[neighbourIndex]; + if (neighbour_particles.empty()) continue; + + for (auto &cell_particle : cell) { + for (auto &neighbour_particle : neighbour_particles) { + auto p = cell_particle->getX(); + auto q = neighbour_particle->getX(); + + if (dvec3 d = {p[0] - q[0], p[1] - q[1], p[2] - q[2]}; + d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff_ * cutoff_) + continue; + dvec3 neighbour_force = {0, 0, 0}; + for (auto &force : interactive_forces) { + neighbour_force = + neighbour_force + + force->directionalForce(*cell_particle, *neighbour_particle); + } + cell_particle->addF(neighbour_force); + neighbour_particle->subF(neighbour_force); + // f(cell_particle, neighbour_particle); + DEBUG_PRINT_FMT("Cross cell pair: ({}, {})", cell_particle->getId(), + neighbour_particle->getId()) + } + } + } } + #pragma omp barrier } - // #pragma omp barrier - -#pragma omp parallel for - for (size_t i = 0; i < particles_.size(); ++i) { - Particle &p = particles_[i]; - dvec3 f = force_buffers[0][p.getId()]; - p.addF(f); - } -#pragma omp barrier - - // #endif } void LinkedCellsContainer::computeSingularForces( diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index 12482e21..4a7d93ce 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -8,6 +8,7 @@ #include "defs/containers/ParticleContainer.h" #include "forces/IndexForce.h" #include "forces/InteractiveForce.h" +#include "debug/debug_print.h" /** * @brief a particle container with linked cells @@ -30,6 +31,14 @@ class LinkedCellsContainer final : public ParticleContainer { // std::vector> cell_orders_; + std::vector> c18_colours_; + + std::vector c_18_schema_ = { + {-1, -1, -1}, {-1, -1, 0}, {-1, -1, 1}, {-1, 0, -1}, {-1, 0, 0}, + {-1, 0, 1}, {-1, 1, -1}, {-1, 1, 0}, {-1, 1, 1}, {0, -1, -1}, + {0, -1, 0}, {0, -1, 1}, {0, 0, -1}, {0, 0, 0}, {0, 0, 1}, + {0, 1, -1}, {0, 1, 0}, {0, 1, 1}}; + /** * @brief current number of particles */ @@ -472,8 +481,32 @@ class LinkedCellsContainer final : public ParticleContainer { * set them again */ void setNeighbourReferences(); + + void initializeC18Schema() { + INFO_FMT("Cells_size : {}", cells_.size()); + + for (auto start_offset : c_18_schema_) { + // std::vector*> iterators; + std::vector iterators; + for (int cx = start_offset[0]; cx <= cell_count_[0]; cx += 2) { + for (int cy = start_offset[1]; cy <= cell_count_[1]; cy += 3) { + for (int cz = start_offset[2]; cz <= cell_count_[2]; cz += 3) { + // INFO_FMT("Cell index {} {} {}", cx, cy, cz); + if (!isValidCellCoordinate({cx, cy, cz})) { + continue; + } + auto cell_index = cellCoordToIndex({cx, cy, cz}); + iterators.push_back(cell_index); + // iterators.push_back(&cells_.at(cellCoordToIndex({cx, cy, cz}))); + } + } + } + c18_colours_.push_back(iterators); + } + } }; + /** * @brief directions for better readability; implicitly cast */ From 79f21cbb77bcc4258a28ddb9f5169078b9b7725b Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 30 Jan 2025 00:34:02 +0100 Subject: [PATCH 097/136] add some opts to interactive force, add intel compiler --- CMakeLists.txt | 6 ++-- input/week5_actual3.xml | 4 +-- src/defs/containers/LinkedCellsContainer.cpp | 30 ++++++++++++-------- 3 files changed, 24 insertions(+), 16 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 8eee2cac..3bffacb8 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -9,8 +9,10 @@ set(CMAKE_CXX_STANDARD 17) set(CMAKE_CXX_STANDARD_REQUIRED ON) set(CMAKE_CXX_EXTENSIONS OFF) -add_compile_options(-O3 -ffast-math -march=native -std=c++17 -lstdc++ - -Wno-deprecated-declarations) +#add_compile_options(-O3 -ffast-math -march=native -std=c++17 -lstdc++ +# -Wno-deprecated-declarations) + +add_compile_options(-xHost -O3 -fp-model fast=2) list(APPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") include(googletest) diff --git a/input/week5_actual3.xml b/input/week5_actual3.xml index 499adaf2..7af1a567 100644 --- a/input/week5_actual3.xml +++ b/input/week5_actual3.xml @@ -40,7 +40,7 @@ 0.0005 - 100 + 1 false 1 @@ -70,7 +70,7 @@ 1.0 1.0 1.2 - 0.1 + 0.0 diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index fcbff592..55d7dae6 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -216,7 +216,8 @@ void LinkedCellsContainer::imposeInvariant() { // should_be_cell[2]); if (!isValidCellCoordinate(should_be_cell)) { - std::cout << (*it)->getX()[0] << ", " << (*it)->getX()[1] << ", " << (*it)->getX()[2] << std::endl; + std::cout << (*it)->getX()[0] << ", " << (*it)->getX()[1] << ", " + << (*it)->getX()[2] << std::endl; } cells_[shouldBeIndex].push_back(*it); it = cells_[index].erase(it); @@ -322,8 +323,7 @@ void LinkedCellsContainer::pairIterator( f(*cell_particles[i], *cell_particles[j]); // SpdWrapper::get()->info("Index pair {}/{}", cellParticles[i].getId(), // cellParticles[j].getId()); - DEBUG_PRINT_FMT("Intra cell pair: ({}, {})", - cell_particles[i]->getId(), + DEBUG_PRINT_FMT("Intra cell pair: ({}, {})", cell_particles[i]->getId(), cell_particles[j]->getId()); } } @@ -392,8 +392,8 @@ void LinkedCellsContainer::haloIterator( } } -void LinkedCellsContainer::computeInteractiveForces(const - std::vector>& interactive_forces) { +void LinkedCellsContainer::computeInteractiveForces( + const std::vector> &interactive_forces) { constexpr std::array offsets = {{ // 9 x facing {{1, -1, -1}}, @@ -414,9 +414,9 @@ void LinkedCellsContainer::computeInteractiveForces(const }}; for (auto &colour : c18_colours_) { - #ifdef _OPENMP - #pragma omp parallel for schedule(dynamic) - #endif +#ifdef _OPENMP +#pragma omp parallel for schedule(dynamic) +#endif for (const std::size_t cell_index : colour) { if (cells_[cell_index].empty()) { continue; @@ -426,8 +426,9 @@ void LinkedCellsContainer::computeInteractiveForces(const // iterate over particles inside cell for (std::size_t p1 = 0; p1 < cell.size(); p1++) { + const auto p = cell[p1]; + dvec3 force_accum = {0, 0, 0}; for (std::size_t p2 = p1 + 1; p2 < cell.size(); p2++) { - const auto p = cell[p1]; const auto q = cell[p2]; const dvec3 p_X = p->getX(); const dvec3 q_X = q->getX(); @@ -438,11 +439,13 @@ void LinkedCellsContainer::computeInteractiveForces(const for (auto &force : interactive_forces) { neighbour_force = neighbour_force + force->directionalForce(*p, *q); } - p->addF(neighbour_force); + force_accum = force_accum + neighbour_force; + // p->addF(neighbour_force); q->subF(neighbour_force); DEBUG_PRINT_FMT("Intra cell pair: ({}, {})", p->getType(), q->getType()); } + p->addF(force_accum); } // iterate over neighbouring newton3 cells @@ -470,6 +473,7 @@ void LinkedCellsContainer::computeInteractiveForces(const if (neighbour_particles.empty()) continue; for (auto &cell_particle : cell) { + dvec3 force_accum = {0, 0, 0}; for (auto &neighbour_particle : neighbour_particles) { auto p = cell_particle->getX(); auto q = neighbour_particle->getX(); @@ -483,16 +487,18 @@ void LinkedCellsContainer::computeInteractiveForces(const neighbour_force + force->directionalForce(*cell_particle, *neighbour_particle); } - cell_particle->addF(neighbour_force); + force_accum = force_accum + neighbour_force; + // cell_particle->addF(neighbour_force); neighbour_particle->subF(neighbour_force); // f(cell_particle, neighbour_particle); DEBUG_PRINT_FMT("Cross cell pair: ({}, {})", cell_particle->getId(), neighbour_particle->getId()) } + cell_particle->addF(force_accum); } } } - #pragma omp barrier +#pragma omp barrier } } From 22d92a0d0b8c0b456254253200fd704328427060 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Thu, 30 Jan 2025 00:35:42 +0100 Subject: [PATCH 098/136] revert --- CMakeLists.txt | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 3bffacb8..4f1e1767 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -9,10 +9,10 @@ set(CMAKE_CXX_STANDARD 17) set(CMAKE_CXX_STANDARD_REQUIRED ON) set(CMAKE_CXX_EXTENSIONS OFF) -#add_compile_options(-O3 -ffast-math -march=native -std=c++17 -lstdc++ -# -Wno-deprecated-declarations) +add_compile_options(-O3 -ffast-math -march=native -std=c++17 -lstdc++ + -Wno-deprecated-declarations) -add_compile_options(-xHost -O3 -fp-model fast=2) +#add_compile_options(-xHost -O3 -fp-model fast=2) list(APPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") include(googletest) From b70051ee7901401860afb6edadb0b200f3ee97ca Mon Sep 17 00:00:00 2001 From: groupAcoolmuc Date: Thu, 30 Jan 2025 00:36:50 +0100 Subject: [PATCH 099/136] Update week5_actual3.xml --- input/week5_actual3.xml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/input/week5_actual3.xml b/input/week5_actual3.xml index 7af1a567..4a7d4d79 100644 --- a/input/week5_actual3.xml +++ b/input/week5_actual3.xml @@ -40,7 +40,7 @@ 0.0005 - 1 + 100 false 1 @@ -100,4 +100,4 @@ 40 1000 - \ No newline at end of file + From dec02a5549a25ab555da32a03743102a4abd0af6 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 30 Jan 2025 15:04:49 +0100 Subject: [PATCH 100/136] small optimization and starting for parallelization --- CMakeLists.txt | 12 ++-- src/calc/VerletIntegrator.cpp | 2 +- src/defs/containers/DirectSumContainer.cpp | 2 +- src/defs/containers/DirectSumContainer.h | 2 +- src/defs/containers/LinkedCellsContainer.cpp | 59 ++++++++++---------- src/defs/containers/LinkedCellsContainer.h | 4 +- src/defs/containers/ParticleContainer.h | 2 +- 7 files changed, 42 insertions(+), 41 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 3bffacb8..904cd511 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -9,10 +9,14 @@ set(CMAKE_CXX_STANDARD 17) set(CMAKE_CXX_STANDARD_REQUIRED ON) set(CMAKE_CXX_EXTENSIONS OFF) -#add_compile_options(-O3 -ffast-math -march=native -std=c++17 -lstdc++ -# -Wno-deprecated-declarations) - -add_compile_options(-xHost -O3 -fp-model fast=2) +if (CMAKE_CXX_COMPILER_ID STREQUAL "GNU") + add_compile_options(-O3 -ffast-math -march=native -std=c++17 -Wno-deprecated-declarations) +elseif (CMAKE_CXX_COMPILER_ID STREQUAL "Clang") + add_compile_options(-O3 -ffast-math -march=native -std=c++17 -Wno-deprecated-declarations) +elseif (CMAKE_CXX_COMPILER_ID STREQUAL "Intel") + message("Using intel compile options") + add_compile_options(-xHost -ipo -qopenmp -O3 -fp-model fast=2) +endif () list(APPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") include(googletest) diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index 1f65a8db..ae3cc43d 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -42,7 +42,7 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { }); // Lennard Jones (or truncated) - particle_container.computeInteractiveForces(interactive_forces_); + particle_container.computeInteractiveForcesC18(interactive_forces_); // Gravity and or Membrane particle_container.computeSingularForces(singular_forces_); diff --git a/src/defs/containers/DirectSumContainer.cpp b/src/defs/containers/DirectSumContainer.cpp index 1cbb527a..fecadc32 100644 --- a/src/defs/containers/DirectSumContainer.cpp +++ b/src/defs/containers/DirectSumContainer.cpp @@ -101,7 +101,7 @@ ivec3 DirectSumContainer::getDomain() { return {-1, -1, -1}; } -void DirectSumContainer::computeInteractiveForces( +void DirectSumContainer::computeInteractiveForcesC18( const std::vector>& interactive_forces) { // note that the upper tri-diag matrix is iterated over for (size_t i = 0; i < particles_.size(); ++i) { diff --git a/src/defs/containers/DirectSumContainer.h b/src/defs/containers/DirectSumContainer.h index 00c651e8..96a44ca4 100644 --- a/src/defs/containers/DirectSumContainer.h +++ b/src/defs/containers/DirectSumContainer.h @@ -88,7 +88,7 @@ class DirectSumContainer final : public ParticleContainer { const std::function& f) override; //TODO: implement? - void computeInteractiveForces( + void computeInteractiveForcesC18( const std::vector>& interactive_forces) override; //TODO: implement? void computeSingularForces(const std::vector>& diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 55d7dae6..d1b0e3ac 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -3,7 +3,7 @@ // #include "LinkedCellsContainer.h" -#include +#include // Needs to stay, clion doesnt recognize flags #include #include @@ -96,12 +96,9 @@ LinkedCellsContainer::LinkedCellsContainer( linked_cells_config.boundary_config.z_low, linked_cells_config.boundary_config.z_high, }; + is_membrane = linked_cells_config.is_membrane; - INFO_FMT("Using membranes is {}", is_membrane); - // TODO - // const auto &[ids, time, force_values, dims] = - // linked_cells_config.index_force_config; index_force = IndexForce(ids, time, - // force_values); + INFO_FMT("Using membranes is {}", is_membrane) SpdWrapper::get()->info("cell dim: {}, {}, {}; cell count: {}, {}, {}", cell_dim_[0], cell_dim_[1], cell_dim_[2], @@ -262,17 +259,13 @@ void LinkedCellsContainer::imposeInvariant() { void LinkedCellsContainer::singleIterator( const std::function &f) { - for (const auto cell : cells_) { + for (const auto &cell : cells_) { for (const auto p : cell) { f(*p); } } } -void LinkedCellsContainer::setIndexForce(const IndexForce &index_force) { - this->index_force = index_force; -} - // TODO: this is now unused => could be removed, are we allowed to? I guess void LinkedCellsContainer::pairIterator( const std::function &f) { @@ -375,7 +368,7 @@ void LinkedCellsContainer::boundaryIterator( for (std::size_t index = 0; index < cells_.size(); index++) { if (!isBoundary(index)) continue; - for (auto &p : cells_[index]) { + for (const auto &p : cells_[index]) { f(*p); } } @@ -392,7 +385,7 @@ void LinkedCellsContainer::haloIterator( } } -void LinkedCellsContainer::computeInteractiveForces( +void LinkedCellsContainer::computeInteractiveForcesC18( const std::vector> &interactive_forces) { constexpr std::array offsets = {{ // 9 x facing @@ -430,9 +423,9 @@ void LinkedCellsContainer::computeInteractiveForces( dvec3 force_accum = {0, 0, 0}; for (std::size_t p2 = p1 + 1; p2 < cell.size(); p2++) { const auto q = cell[p2]; - const dvec3 p_X = p->getX(); - const dvec3 q_X = q->getX(); - if (dvec3 d = {p_X[0] - q_X[0], p_X[1] - q_X[1], p_X[2] - q_X[2]}; + const dvec3 p_x = p->getX(); + const dvec3 q_x = q->getX(); + if (dvec3 d = {p_x[0] - q_x[0], p_x[1] - q_x[1], p_x[2] - q_x[2]}; d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff_ * cutoff_) continue; dvec3 neighbour_force = {0, 0, 0}; @@ -451,17 +444,17 @@ void LinkedCellsContainer::computeInteractiveForces( // iterate over neighbouring newton3 cells for (auto &offset : offsets) { // compute neighbourCoord and check if it is valid - const ivec3 neighbourCoord = {cell_coordinate[0] + offset[0], - cell_coordinate[1] + offset[1], - cell_coordinate[2] + offset[2]}; + const ivec3 neighbour_coord = {cell_coordinate[0] + offset[0], + cell_coordinate[1] + offset[1], + cell_coordinate[2] + offset[2]}; - if (!isValidCellCoordinate(neighbourCoord)) { + if (!isValidCellCoordinate(neighbour_coord)) { DEBUG_PRINT_FMT("Invalid coord: ({}, {}, {})", neighbourCoord[0], neighbourCoord[1], neighbourCoord[2]) continue; } - const size_t neighbourIndex = cellCoordToIndex(neighbourCoord); + const size_t neighbourIndex = cellCoordToIndex(neighbour_coord); DEBUG_PRINT_FMT( "Checking cell i={}; c=({}, {}, {}) for pairs (offset = ({}, {}, " "{}))", @@ -472,9 +465,9 @@ void LinkedCellsContainer::computeInteractiveForces( auto &neighbour_particles = cells_[neighbourIndex]; if (neighbour_particles.empty()) continue; - for (auto &cell_particle : cell) { + for (const auto &cell_particle : cell) { dvec3 force_accum = {0, 0, 0}; - for (auto &neighbour_particle : neighbour_particles) { + for (const auto &neighbour_particle : neighbour_particles) { auto p = cell_particle->getX(); auto q = neighbour_particle->getX(); @@ -490,7 +483,6 @@ void LinkedCellsContainer::computeInteractiveForces( force_accum = force_accum + neighbour_force; // cell_particle->addF(neighbour_force); neighbour_particle->subF(neighbour_force); - // f(cell_particle, neighbour_particle); DEBUG_PRINT_FMT("Cross cell pair: ({}, {})", cell_particle->getId(), neighbour_particle->getId()) } @@ -676,7 +668,7 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { // the right place const std::size_t problematic_dimension = dimension / 2; const std::size_t problematic_dimension_direction = dimension % 2; - + // TODO #pragma omp parallel for schedule(static) for (const std::size_t cell_index : halo_direction_cells_[dimension]) { int counter = 0; for (auto it = cells_[cell_index].begin(); it < cells_[cell_index].end(); @@ -689,11 +681,14 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { const std::size_t shouldBeIndex = dvec3ToCellIndex(new_pos); (*it)->setX(new_pos); + // TODO #pragma omp critical cells_[shouldBeIndex].push_back(*it); } - - cells_[cell_index].clear(); - cells_[cell_index].shrink_to_fit(); + // TODO #pragma omp critical + { + cells_[cell_index].clear(); + cells_[cell_index].shrink_to_fit(); + } } // skip force calculation for lower side of the axis @@ -702,6 +697,7 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { } // iterate over all 9 / 3 cells on the other end + // TODO #pragma omp parallel for schedule(static) for (const std::size_t cell_index : boundary_direction_cells_[dimension]) { ivec3 cell_coordinates = cellIndexToCoord(cell_index); @@ -743,8 +739,11 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { const dvec3 applied_force = LennardJones::directionalForceWithOffset( *p, *q, accounted_particle_distance); - p->setF(p->getF() + applied_force); - q->setF(q->getF() - applied_force); + // TODO #pragma omp critical + p->addF(applied_force); + + // TODO #pragma omp critical + q->subF(applied_force); } } } diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index 4a7d93ce..a7c72336 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -230,8 +230,6 @@ class LinkedCellsContainer final : public ParticleContainer { */ [[nodiscard]] std::size_t size() const override; - void setIndexForce(const IndexForce& index_force); - /** * applies the periodic boundary conditions to the given dimension * @param dimension the dimension that the periodic boundary should be applied @@ -278,7 +276,7 @@ class LinkedCellsContainer final : public ParticleContainer { /** * @brief Compute interactive forces */ - void computeInteractiveForces( + void computeInteractiveForcesC18( const std::vector>& interactive_forces) override; diff --git a/src/defs/containers/ParticleContainer.h b/src/defs/containers/ParticleContainer.h index 0bea243b..ca58bd71 100644 --- a/src/defs/containers/ParticleContainer.h +++ b/src/defs/containers/ParticleContainer.h @@ -73,7 +73,7 @@ class ParticleContainer { /** * @brief Compute interactive forces */ - virtual void computeInteractiveForces( + virtual void computeInteractiveForcesC18( const std::vector>& interactive_forces) = 0; From f7d7fb05696cd09ba39a0c7cfdd9c2ee57c62151 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 30 Jan 2025 16:46:31 +0100 Subject: [PATCH 101/136] OpenMp optional, all iterators implemented, start strategies --- input/checkpoint_membrane_test.xml | 6636 +++++++++--------- input/checkpoint_test.xml | 26 +- src/CMakeLists.txt | 32 +- src/MolSim.cpp | 17 +- src/calc/VerletIntegrator.cpp | 26 +- src/defs/Generators/CuboidGenerator.cpp | 42 +- src/defs/Generators/CuboidGenerator.h | 20 +- src/defs/Generators/SpheroidGenerator.cpp | 22 +- src/defs/Generators/SpheroidGenerator.h | 6 +- src/defs/Particle.h | 3 +- src/defs/Simulation.h | 10 +- src/defs/containers/DirectSumContainer.cpp | 18 +- src/defs/containers/DirectSumContainer.h | 28 +- src/defs/containers/LinkedCellsContainer.cpp | 191 +- src/defs/containers/LinkedCellsContainer.h | 149 +- src/defs/containers/ParticleContainer.h | 14 +- tests/MembraneTest.cpp | 10 +- 17 files changed, 3714 insertions(+), 3536 deletions(-) diff --git a/input/checkpoint_membrane_test.xml b/input/checkpoint_membrane_test.xml index c4959cf0..e5168a88 100644 --- a/input/checkpoint_membrane_test.xml +++ b/input/checkpoint_membrane_test.xml @@ -1327,6 +1327,32 @@ 1 1 + + + 19.399999999999999 + 15 + 1.5 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + + 0 + 0 + 0 + + 1 + 1 + 1 + 1 + 17.199999999999999 @@ -1381,8 +1407,8 @@ - 17.199999999999999 - 21.600000000000001 + 19.399999999999999 + 17.199999999999999 1.5 @@ -1407,8 +1433,8 @@ - 17.199999999999999 - 23.800000000000001 + 19.399999999999999 + 19.399999999999999 1.5 @@ -1434,7 +1460,7 @@ 17.199999999999999 - 26 + 21.600000000000001 1.5 @@ -1460,7 +1486,7 @@ 17.199999999999999 - 28.200000000000003 + 23.800000000000001 1.5 @@ -1485,8 +1511,8 @@ - 17.199999999999999 - 30.400000000000002 + 19.399999999999999 + 21.600000000000001 1.5 @@ -1511,8 +1537,8 @@ - 17.199999999999999 - 32.600000000000001 + 19.399999999999999 + 23.800000000000001 1.5 @@ -1538,7 +1564,7 @@ 17.199999999999999 - 34.800000000000004 + 26 1.5 @@ -1563,8 +1589,8 @@ - 17.199999999999999 - 37 + 19.399999999999999 + 26 1.5 @@ -1590,7 +1616,7 @@ 17.199999999999999 - 39.200000000000003 + 28.200000000000003 1.5 @@ -1616,7 +1642,7 @@ 17.199999999999999 - 41.400000000000006 + 30.400000000000002 1.5 @@ -1641,8 +1667,8 @@ - 17.199999999999999 - 43.600000000000001 + 19.399999999999999 + 28.200000000000003 1.5 @@ -1667,8 +1693,8 @@ - 17.199999999999999 - 45.800000000000004 + 19.399999999999999 + 30.400000000000002 1.5 @@ -1694,7 +1720,7 @@ 17.199999999999999 - 48 + 32.600000000000001 1.5 @@ -1720,7 +1746,7 @@ 17.199999999999999 - 50.200000000000003 + 34.800000000000004 1.5 @@ -1745,8 +1771,8 @@ - 17.199999999999999 - 52.400000000000006 + 19.399999999999999 + 32.600000000000001 1.5 @@ -1771,8 +1797,8 @@ - 17.199999999999999 - 54.600000000000001 + 19.399999999999999 + 34.800000000000004 1.5 @@ -1798,7 +1824,7 @@ 17.199999999999999 - 56.800000000000004 + 37 1.5 @@ -1824,7 +1850,7 @@ 17.199999999999999 - 59 + 39.200000000000003 1.5 @@ -1849,8 +1875,8 @@ - 17.199999999999999 - 61.200000000000003 + 19.399999999999999 + 37 1.5 @@ -1875,8 +1901,8 @@ - 17.199999999999999 - 63.400000000000006 + 19.399999999999999 + 39.200000000000003 1.5 @@ -1902,7 +1928,7 @@ 17.199999999999999 - 65.600000000000009 + 41.400000000000006 1.5 @@ -1928,7 +1954,7 @@ 17.199999999999999 - 67.800000000000011 + 43.600000000000001 1.5 @@ -1953,8 +1979,8 @@ - 17.199999999999999 - 70 + 19.399999999999999 + 41.400000000000006 1.5 @@ -1979,8 +2005,8 @@ - 17.199999999999999 - 72.200000000000003 + 19.399999999999999 + 43.600000000000001 1.5 @@ -2006,7 +2032,7 @@ 17.199999999999999 - 74.400000000000006 + 45.800000000000004 1.5 @@ -2031,8 +2057,8 @@ - 17.199999999999999 - 76.600000000000009 + 19.399999999999999 + 45.800000000000004 1.5 @@ -2058,7 +2084,7 @@ 17.199999999999999 - 78.800000000000011 + 48 1.5 @@ -2084,7 +2110,7 @@ 17.199999999999999 - 81 + 50.200000000000003 1.5 @@ -2109,8 +2135,8 @@ - 17.199999999999999 - 83.200000000000003 + 19.399999999999999 + 48 1.5 @@ -2135,8 +2161,8 @@ - 17.199999999999999 - 85.400000000000006 + 19.399999999999999 + 50.200000000000003 1.5 @@ -2162,7 +2188,7 @@ 17.199999999999999 - 87.600000000000009 + 52.400000000000006 1.5 @@ -2188,7 +2214,7 @@ 17.199999999999999 - 89.800000000000011 + 54.600000000000001 1.5 @@ -2213,8 +2239,8 @@ - 17.199999999999999 - 92 + 19.399999999999999 + 52.400000000000006 1.5 @@ -2239,8 +2265,8 @@ - 17.199999999999999 - 94.200000000000003 + 19.399999999999999 + 54.600000000000001 1.5 @@ -2266,7 +2292,7 @@ 17.199999999999999 - 96.400000000000006 + 56.800000000000004 1.5 @@ -2292,7 +2318,7 @@ 17.199999999999999 - 98.600000000000009 + 59 1.5 @@ -2317,8 +2343,8 @@ - 17.199999999999999 - 100.800000000000011 + 19.399999999999999 + 56.800000000000004 1.5 @@ -2343,8 +2369,8 @@ - 17.199999999999999 - 103 + 19.399999999999999 + 59 1.5 @@ -2370,7 +2396,7 @@ 17.199999999999999 - 105.200000000000003 + 61.200000000000003 1.5 @@ -2396,7 +2422,7 @@ 17.199999999999999 - 107.400000000000006 + 63.400000000000006 1.5 @@ -2421,8 +2447,8 @@ - 17.199999999999999 - 109.600000000000009 + 19.399999999999999 + 61.200000000000003 1.5 @@ -2447,8 +2473,8 @@ - 17.199999999999999 - 111.800000000000011 + 19.399999999999999 + 63.400000000000006 1.5 @@ -2474,7 +2500,7 @@ 17.199999999999999 - 114.000000000000014 + 65.600000000000009 1.5 @@ -2500,7 +2526,7 @@ 17.199999999999999 - 116.200000000000003 + 67.800000000000011 1.5 @@ -2525,8 +2551,8 @@ - 17.199999999999999 - 118.400000000000006 + 19.399999999999999 + 65.600000000000009 1.5 @@ -2551,8 +2577,8 @@ - 17.199999999999999 - 120.600000000000009 + 19.399999999999999 + 67.800000000000011 1.5 @@ -2578,7 +2604,7 @@ 17.199999999999999 - 122.800000000000011 + 70 1.5 @@ -2604,7 +2630,7 @@ 19.399999999999999 - 15 + 70 1.5 @@ -2629,8 +2655,8 @@ - 19.399999999999999 - 17.199999999999999 + 17.199999999999999 + 72.200000000000003 1.5 @@ -2655,8 +2681,8 @@ - 19.399999999999999 - 19.399999999999999 + 17.199999999999999 + 74.400000000000006 1.5 @@ -2682,7 +2708,7 @@ 19.399999999999999 - 21.600000000000001 + 72.200000000000003 1.5 @@ -2708,7 +2734,7 @@ 19.399999999999999 - 23.800000000000001 + 74.400000000000006 1.5 @@ -2733,8 +2759,8 @@ - 19.399999999999999 - 26 + 17.199999999999999 + 76.600000000000009 1.5 @@ -2759,8 +2785,8 @@ - 19.399999999999999 - 28.200000000000003 + 17.199999999999999 + 78.800000000000011 1.5 @@ -2786,7 +2812,7 @@ 19.399999999999999 - 30.400000000000002 + 76.600000000000009 1.5 @@ -2812,7 +2838,7 @@ 19.399999999999999 - 32.600000000000001 + 78.800000000000011 1.5 @@ -2837,8 +2863,8 @@ - 19.399999999999999 - 34.800000000000004 + 17.199999999999999 + 81 1.5 @@ -2863,8 +2889,8 @@ - 19.399999999999999 - 37 + 17.199999999999999 + 83.200000000000003 1.5 @@ -2890,7 +2916,7 @@ 19.399999999999999 - 39.200000000000003 + 81 1.5 @@ -2916,7 +2942,7 @@ 19.399999999999999 - 41.400000000000006 + 83.200000000000003 1.5 @@ -2941,8 +2967,8 @@ - 19.399999999999999 - 43.600000000000001 + 17.199999999999999 + 85.400000000000006 1.5 @@ -2967,8 +2993,8 @@ - 19.399999999999999 - 45.800000000000004 + 17.199999999999999 + 87.600000000000009 1.5 @@ -2994,7 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@@ 19.399999999999999 - 72.200000000000003 + 98.600000000000009 1.5 @@ -3305,8 +3331,8 @@ - 19.399999999999999 - 74.400000000000006 + 17.199999999999999 + 100.800000000000011 1.5 @@ -3331,8 +3357,8 @@ - 19.399999999999999 - 76.600000000000009 + 17.199999999999999 + 103 1.5 @@ -3358,7 +3384,7 @@ 19.399999999999999 - 78.800000000000011 + 100.800000000000011 1.5 @@ -3384,7 +3410,7 @@ 19.399999999999999 - 81 + 103 1.5 @@ -3409,8 +3435,8 @@ - 19.399999999999999 - 83.200000000000003 + 17.199999999999999 + 105.200000000000003 1.5 @@ -3435,8 +3461,8 @@ - 19.399999999999999 - 85.400000000000006 + 17.199999999999999 + 107.400000000000006 1.5 @@ -3462,7 +3488,7 @@ 19.399999999999999 - 87.600000000000009 + 105.200000000000003 1.5 @@ -3488,7 +3514,7 @@ 19.399999999999999 - 89.800000000000011 + 107.400000000000006 1.5 @@ -3513,8 +3539,8 @@ - 19.399999999999999 - 92 + 17.199999999999999 + 109.600000000000009 1.5 @@ -3539,8 +3565,8 @@ - 19.399999999999999 - 94.200000000000003 + 17.199999999999999 + 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74.400000000000006 + 81 + 100.800000000000011 1.5 @@ -41031,8 +41057,8 @@ - 83.200000000000003 - 76.600000000000009 + 81 + 103 1.5 @@ -41058,7 +41084,7 @@ 83.200000000000003 - 78.800000000000011 + 100.800000000000011 1.5 @@ -41084,7 +41110,7 @@ 83.200000000000003 - 81 + 103 1.5 @@ -41109,8 +41135,8 @@ - 83.200000000000003 - 83.200000000000003 + 81 + 105.200000000000003 1.5 @@ -41135,8 +41161,8 @@ - 83.200000000000003 - 85.400000000000006 + 81 + 107.400000000000006 1.5 @@ -41162,7 +41188,7 @@ 83.200000000000003 - 87.600000000000009 + 105.200000000000003 1.5 @@ -41188,7 +41214,7 @@ 83.200000000000003 - 89.800000000000011 + 107.400000000000006 1.5 @@ -41213,8 +41239,8 @@ - 83.200000000000003 - 92 + 81 + 109.600000000000009 1.5 @@ -41239,8 +41265,8 @@ - 83.200000000000003 - 94.200000000000003 + 81 + 111.800000000000011 1.5 @@ -41266,7 +41292,7 @@ 83.200000000000003 - 96.400000000000006 + 109.600000000000009 1.5 @@ -41292,7 +41318,7 @@ 83.200000000000003 - 98.600000000000009 + 111.800000000000011 1.5 @@ -41317,8 +41343,8 @@ - 83.200000000000003 - 100.800000000000011 + 81 + 114.000000000000014 1.5 @@ -41344,7 +41370,7 @@ 83.200000000000003 - 103 + 114.000000000000014 1.5 @@ -41369,8 +41395,8 @@ - 83.200000000000003 - 105.200000000000003 + 81 + 116.200000000000003 1.5 @@ -41395,8 +41421,8 @@ - 83.200000000000003 - 107.400000000000006 + 81 + 118.400000000000006 1.5 @@ -41422,7 +41448,7 @@ 83.200000000000003 - 109.600000000000009 + 116.200000000000003 1.5 @@ -41448,7 +41474,7 @@ 83.200000000000003 - 111.800000000000011 + 118.400000000000006 1.5 @@ -41473,8 +41499,8 @@ - 83.200000000000003 - 114.000000000000014 + 81 + 120.600000000000009 1.5 @@ -41499,8 +41525,8 @@ - 83.200000000000003 - 116.200000000000003 + 81 + 122.800000000000011 1.5 @@ -41526,7 +41552,7 @@ 83.200000000000003 - 118.400000000000006 + 120.600000000000009 1.5 @@ -41552,7 +41578,7 @@ 83.200000000000003 - 120.600000000000009 + 122.800000000000011 1.5 @@ -41577,8 +41603,8 @@ - 83.200000000000003 - 122.800000000000011 + 85.400000000000006 + 15 1.5 @@ -41603,7 +41629,7 @@ - 85.400000000000006 + 87.600000000000009 15 1.5 @@ -41681,8 +41707,8 @@ - 85.400000000000006 - 21.600000000000001 + 87.600000000000009 + 17.199999999999999 1.5 @@ -41707,8 +41733,8 @@ - 85.400000000000006 - 23.800000000000001 + 87.600000000000009 + 19.399999999999999 1.5 @@ -41734,7 +41760,7 @@ 85.400000000000006 - 26 + 21.600000000000001 1.5 @@ -41760,7 +41786,7 @@ 85.400000000000006 - 28.200000000000003 + 23.800000000000001 1.5 @@ -41785,8 +41811,8 @@ - 85.400000000000006 - 30.400000000000002 + 87.600000000000009 + 21.600000000000001 1.5 @@ -41811,8 +41837,8 @@ - 85.400000000000006 - 32.600000000000001 + 87.600000000000009 + 23.800000000000001 1.5 @@ -41838,7 +41864,7 @@ 85.400000000000006 - 34.800000000000004 + 26 1.5 @@ -41863,8 +41889,8 @@ - 85.400000000000006 - 37 + 87.600000000000009 + 26 1.5 @@ -41890,7 +41916,7 @@ 85.400000000000006 - 39.200000000000003 + 28.200000000000003 1.5 @@ -41916,7 +41942,7 @@ 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109.600000000000009 + 111.800000000000011 1.5 @@ -58192,7 +58192,7 @@ 111.800000000000011 - 98.600000000000009 + 109.600000000000009 1.5 @@ -58218,7 +58218,7 @@ 111.800000000000011 - 100.800000000000011 + 111.800000000000011 1.5 @@ -58243,8 +58243,8 @@ - 111.800000000000011 - 103 + 109.600000000000009 + 114.000000000000014 1.5 @@ -58270,7 +58270,7 @@ 111.800000000000011 - 105.200000000000003 + 114.000000000000014 1.5 @@ -58295,8 +58295,8 @@ - 111.800000000000011 - 107.400000000000006 + 109.600000000000009 + 116.200000000000003 1.5 @@ -58321,8 +58321,8 @@ - 111.800000000000011 - 109.600000000000009 + 109.600000000000009 + 118.400000000000006 1.5 @@ -58348,7 +58348,7 @@ 111.800000000000011 - 111.800000000000011 + 116.200000000000003 1.5 @@ -58374,7 +58374,7 @@ 111.800000000000011 - 114.000000000000014 + 118.400000000000006 1.5 @@ -58399,8 +58399,8 @@ - 111.800000000000011 - 116.200000000000003 + 109.600000000000009 + 120.600000000000009 1.5 @@ -58425,8 +58425,8 @@ - 111.800000000000011 - 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83.200000000000003 + 50.200000000000003 1.5 @@ -60635,8 +60635,8 @@ - 116.200000000000003 - 85.400000000000006 + 118.400000000000006 + 48 1.5 @@ -60661,8 +60661,8 @@ - 116.200000000000003 - 87.600000000000009 + 118.400000000000006 + 50.200000000000003 1.5 @@ -60688,7 +60688,7 @@ 116.200000000000003 - 89.800000000000011 + 52.400000000000006 1.5 @@ -60714,7 +60714,7 @@ 116.200000000000003 - 92 + 54.600000000000001 1.5 @@ -60739,8 +60739,8 @@ - 116.200000000000003 - 94.200000000000003 + 118.400000000000006 + 52.400000000000006 1.5 @@ -60765,8 +60765,8 @@ - 116.200000000000003 - 96.400000000000006 + 118.400000000000006 + 54.600000000000001 1.5 @@ -60792,7 +60792,7 @@ 116.200000000000003 - 98.600000000000009 + 56.800000000000004 1.5 @@ -60818,7 +60818,7 @@ 116.200000000000003 - 100.800000000000011 + 59 1.5 @@ -60843,8 +60843,8 @@ - 116.200000000000003 - 103 + 118.400000000000006 + 56.800000000000004 1.5 @@ -60869,8 +60869,8 @@ - 116.200000000000003 - 105.200000000000003 + 118.400000000000006 + 59 1.5 @@ -60896,7 +60896,7 @@ 116.200000000000003 - 107.400000000000006 + 61.200000000000003 1.5 @@ -60922,7 +60922,7 @@ 116.200000000000003 - 109.600000000000009 + 63.400000000000006 1.5 @@ -60947,8 +60947,8 @@ - 116.200000000000003 - 111.800000000000011 + 118.400000000000006 + 61.200000000000003 1.5 @@ -60973,8 +60973,8 @@ - 116.200000000000003 - 114.000000000000014 + 118.400000000000006 + 63.400000000000006 1.5 @@ -61000,7 +61000,7 @@ 116.200000000000003 - 116.200000000000003 + 65.600000000000009 1.5 @@ -61026,7 +61026,7 @@ 116.200000000000003 - 118.400000000000006 + 67.800000000000011 1.5 @@ -61051,8 +61051,8 @@ - 116.200000000000003 - 120.600000000000009 + 118.400000000000006 + 65.600000000000009 1.5 @@ -61077,8 +61077,8 @@ - 116.200000000000003 - 122.800000000000011 + 118.400000000000006 + 67.800000000000011 1.5 @@ -61103,8 +61103,8 @@ - 118.400000000000006 - 15 + 116.200000000000003 + 70 1.5 @@ -61130,7 +61130,7 @@ 118.400000000000006 - 17.199999999999999 + 70 1.5 @@ -61155,8 +61155,8 @@ - 118.400000000000006 - 19.399999999999999 + 116.200000000000003 + 72.200000000000003 1.5 @@ -61181,8 +61181,8 @@ - 118.400000000000006 - 21.600000000000001 + 116.200000000000003 + 74.400000000000006 1.5 @@ -61208,7 +61208,7 @@ 118.400000000000006 - 23.800000000000001 + 72.200000000000003 1.5 @@ -61234,7 +61234,7 @@ 118.400000000000006 - 26 + 74.400000000000006 1.5 @@ -61259,8 +61259,8 @@ - 118.400000000000006 - 28.200000000000003 + 116.200000000000003 + 76.600000000000009 1.5 @@ -61285,8 +61285,8 @@ - 118.400000000000006 - 30.400000000000002 + 116.200000000000003 + 78.800000000000011 1.5 @@ -61312,7 +61312,7 @@ 118.400000000000006 - 32.600000000000001 + 76.600000000000009 1.5 @@ -61338,7 +61338,7 @@ 118.400000000000006 - 34.800000000000004 + 78.800000000000011 1.5 @@ -61363,8 +61363,8 @@ - 118.400000000000006 - 37 + 116.200000000000003 + 81 1.5 @@ -61389,8 +61389,8 @@ - 118.400000000000006 - 39.200000000000003 + 116.200000000000003 + 83.200000000000003 1.5 @@ -61416,7 +61416,7 @@ 118.400000000000006 - 41.400000000000006 + 81 1.5 @@ -61442,7 +61442,7 @@ 118.400000000000006 - 43.600000000000001 + 83.200000000000003 1.5 @@ -61467,8 +61467,8 @@ - 118.400000000000006 - 45.800000000000004 + 116.200000000000003 + 85.400000000000006 1.5 @@ -61493,8 +61493,8 @@ - 118.400000000000006 - 48 + 116.200000000000003 + 87.600000000000009 1.5 @@ -61520,7 +61520,7 @@ 118.400000000000006 - 50.200000000000003 + 85.400000000000006 1.5 @@ -61546,7 +61546,7 @@ 118.400000000000006 - 52.400000000000006 + 87.600000000000009 1.5 @@ -61571,8 +61571,8 @@ - 118.400000000000006 - 54.600000000000001 + 116.200000000000003 + 89.800000000000011 1.5 @@ -61598,7 +61598,7 @@ 118.400000000000006 - 56.800000000000004 + 89.800000000000011 1.5 @@ -61623,8 +61623,8 @@ - 118.400000000000006 - 59 + 116.200000000000003 + 92 1.5 @@ -61649,8 +61649,8 @@ - 118.400000000000006 - 61.200000000000003 + 116.200000000000003 + 94.200000000000003 1.5 @@ -61676,7 +61676,7 @@ 118.400000000000006 - 63.400000000000006 + 92 1.5 @@ -61702,7 +61702,7 @@ 118.400000000000006 - 65.600000000000009 + 94.200000000000003 1.5 @@ -61727,8 +61727,8 @@ - 118.400000000000006 - 67.800000000000011 + 116.200000000000003 + 96.400000000000006 1.5 @@ -61753,8 +61753,8 @@ - 118.400000000000006 - 70 + 116.200000000000003 + 98.600000000000009 1.5 @@ -61780,7 +61780,7 @@ 118.400000000000006 - 72.200000000000003 + 96.400000000000006 1.5 @@ -61806,7 +61806,7 @@ 118.400000000000006 - 74.400000000000006 + 98.600000000000009 1.5 @@ -61831,8 +61831,8 @@ - 118.400000000000006 - 76.600000000000009 + 116.200000000000003 + 100.800000000000011 1.5 @@ -61857,8 +61857,8 @@ - 118.400000000000006 - 78.800000000000011 + 116.200000000000003 + 103 1.5 @@ -61884,7 +61884,7 @@ 118.400000000000006 - 81 + 100.800000000000011 1.5 @@ -61910,7 +61910,7 @@ 118.400000000000006 - 83.200000000000003 + 103 1.5 @@ -61935,8 +61935,8 @@ - 118.400000000000006 - 85.400000000000006 + 116.200000000000003 + 105.200000000000003 1.5 @@ -61961,8 +61961,8 @@ - 118.400000000000006 - 87.600000000000009 + 116.200000000000003 + 107.400000000000006 1.5 @@ -61988,7 +61988,7 @@ 118.400000000000006 - 89.800000000000011 + 105.200000000000003 1.5 @@ -62014,7 +62014,7 @@ 118.400000000000006 - 92 + 107.400000000000006 1.5 @@ -62039,8 +62039,8 @@ - 118.400000000000006 - 94.200000000000003 + 116.200000000000003 + 109.600000000000009 1.5 @@ -62065,8 +62065,8 @@ - 118.400000000000006 - 96.400000000000006 + 116.200000000000003 + 111.800000000000011 1.5 @@ -62092,7 +62092,7 @@ 118.400000000000006 - 98.600000000000009 + 109.600000000000009 1.5 @@ -62118,7 +62118,7 @@ 118.400000000000006 - 100.800000000000011 + 111.800000000000011 1.5 @@ -62143,8 +62143,8 @@ - 118.400000000000006 - 103 + 116.200000000000003 + 114.000000000000014 1.5 @@ -62170,7 +62170,7 @@ 118.400000000000006 - 105.200000000000003 + 114.000000000000014 1.5 @@ -62195,8 +62195,8 @@ - 118.400000000000006 - 107.400000000000006 + 116.200000000000003 + 116.200000000000003 1.5 @@ -62221,8 +62221,8 @@ - 118.400000000000006 - 109.600000000000009 + 116.200000000000003 + 118.400000000000006 1.5 @@ -62248,7 +62248,7 @@ 118.400000000000006 - 111.800000000000011 + 116.200000000000003 1.5 @@ -62274,7 +62274,7 @@ 118.400000000000006 - 114.000000000000014 + 118.400000000000006 1.5 @@ -62299,8 +62299,8 @@ - 118.400000000000006 - 116.200000000000003 + 116.200000000000003 + 120.600000000000009 1.5 @@ -62325,8 +62325,8 @@ - 118.400000000000006 - 118.400000000000006 + 116.200000000000003 + 122.800000000000011 1.5 @@ -62429,8 +62429,8 @@ - 120.600000000000009 - 17.199999999999999 + 122.800000000000011 + 15 1.5 @@ -62456,7 +62456,7 @@ 120.600000000000009 - 19.399999999999999 + 17.199999999999999 1.5 @@ -62482,7 +62482,7 @@ 120.600000000000009 - 21.600000000000001 + 19.399999999999999 1.5 @@ -62507,8 +62507,8 @@ - 120.600000000000009 - 23.800000000000001 + 122.800000000000011 + 17.199999999999999 1.5 @@ -62533,8 +62533,8 @@ - 120.600000000000009 - 26 + 122.800000000000011 + 19.399999999999999 1.5 @@ -62560,7 +62560,7 @@ 120.600000000000009 - 28.200000000000003 + 21.600000000000001 1.5 @@ -62586,7 +62586,7 @@ 120.600000000000009 - 30.400000000000002 + 23.800000000000001 1.5 @@ -62611,8 +62611,8 @@ - 120.600000000000009 - 32.600000000000001 + 122.800000000000011 + 21.600000000000001 1.5 @@ -62637,8 +62637,8 @@ - 120.600000000000009 - 34.800000000000004 + 122.800000000000011 + 23.800000000000001 1.5 @@ -62664,7 +62664,7 @@ 120.600000000000009 - 37 + 26 1.5 @@ -62689,8 +62689,8 @@ - 120.600000000000009 - 39.200000000000003 + 122.800000000000011 + 26 1.5 @@ -62716,7 +62716,7 @@ 120.600000000000009 - 41.400000000000006 + 28.200000000000003 1.5 @@ -62742,7 +62742,7 @@ 120.600000000000009 - 43.600000000000001 + 30.400000000000002 1.5 @@ -62767,8 +62767,8 @@ - 120.600000000000009 - 45.800000000000004 + 122.800000000000011 + 28.200000000000003 1.5 @@ -62793,8 +62793,8 @@ - 120.600000000000009 - 48 + 122.800000000000011 + 30.400000000000002 1.5 @@ -62820,7 +62820,7 @@ 120.600000000000009 - 50.200000000000003 + 32.600000000000001 1.5 @@ -62846,7 +62846,7 @@ 120.600000000000009 - 52.400000000000006 + 34.800000000000004 1.5 @@ -62871,8 +62871,8 @@ - 120.600000000000009 - 54.600000000000001 + 122.800000000000011 + 32.600000000000001 1.5 @@ -62897,8 +62897,8 @@ - 120.600000000000009 - 56.800000000000004 + 122.800000000000011 + 34.800000000000004 1.5 @@ -62924,7 +62924,7 @@ 120.600000000000009 - 59 + 37 1.5 @@ -62950,7 +62950,7 @@ 120.600000000000009 - 61.200000000000003 + 39.200000000000003 1.5 @@ -62975,8 +62975,8 @@ - 120.600000000000009 - 63.400000000000006 + 122.800000000000011 + 37 1.5 @@ -63001,8 +63001,8 @@ - 120.600000000000009 - 65.600000000000009 + 122.800000000000011 + 39.200000000000003 1.5 @@ -63028,7 +63028,7 @@ 120.600000000000009 - 67.800000000000011 + 41.400000000000006 1.5 @@ -63054,7 +63054,7 @@ 120.600000000000009 - 70 + 43.600000000000001 1.5 @@ -63079,8 +63079,8 @@ - 120.600000000000009 - 72.200000000000003 + 122.800000000000011 + 41.400000000000006 1.5 @@ -63105,8 +63105,8 @@ - 120.600000000000009 - 74.400000000000006 + 122.800000000000011 + 43.600000000000001 1.5 @@ -63132,7 +63132,7 @@ 120.600000000000009 - 76.600000000000009 + 45.800000000000004 1.5 @@ -63157,8 +63157,8 @@ - 120.600000000000009 - 78.800000000000011 + 122.800000000000011 + 45.800000000000004 1.5 @@ -63184,7 +63184,7 @@ 120.600000000000009 - 81 + 48 1.5 @@ -63210,7 +63210,7 @@ 120.600000000000009 - 83.200000000000003 + 50.200000000000003 1.5 @@ -63235,8 +63235,8 @@ - 120.600000000000009 - 85.400000000000006 + 122.800000000000011 + 48 1.5 @@ -63261,8 +63261,8 @@ - 120.600000000000009 - 87.600000000000009 + 122.800000000000011 + 50.200000000000003 1.5 @@ -63288,7 +63288,7 @@ 120.600000000000009 - 89.800000000000011 + 52.400000000000006 1.5 @@ -63314,7 +63314,7 @@ 120.600000000000009 - 92 + 54.600000000000001 1.5 @@ -63339,8 +63339,8 @@ - 120.600000000000009 - 94.200000000000003 + 122.800000000000011 + 52.400000000000006 1.5 @@ -63365,8 +63365,8 @@ - 120.600000000000009 - 96.400000000000006 + 122.800000000000011 + 54.600000000000001 1.5 @@ -63392,7 +63392,7 @@ 120.600000000000009 - 98.600000000000009 + 56.800000000000004 1.5 @@ -63418,7 +63418,7 @@ 120.600000000000009 - 100.800000000000011 + 59 1.5 @@ -63443,8 +63443,8 @@ - 120.600000000000009 - 103 + 122.800000000000011 + 56.800000000000004 1.5 @@ -63469,8 +63469,8 @@ - 120.600000000000009 - 105.200000000000003 + 122.800000000000011 + 59 1.5 @@ -63496,7 +63496,7 @@ 120.600000000000009 - 107.400000000000006 + 61.200000000000003 1.5 @@ -63522,7 +63522,7 @@ 120.600000000000009 - 109.600000000000009 + 63.400000000000006 1.5 @@ -63547,8 +63547,8 @@ - 120.600000000000009 - 111.800000000000011 + 122.800000000000011 + 61.200000000000003 1.5 @@ -63573,8 +63573,8 @@ - 120.600000000000009 - 114.000000000000014 + 122.800000000000011 + 63.400000000000006 1.5 @@ -63600,7 +63600,7 @@ 120.600000000000009 - 116.200000000000003 + 65.600000000000009 1.5 @@ -63626,7 +63626,7 @@ 120.600000000000009 - 118.400000000000006 + 67.800000000000011 1.5 @@ -63651,8 +63651,8 @@ - 120.600000000000009 - 120.600000000000009 + 122.800000000000011 + 65.600000000000009 1.5 @@ -63677,8 +63677,8 @@ - 120.600000000000009 - 122.800000000000011 + 122.800000000000011 + 67.800000000000011 1.5 @@ -63703,8 +63703,8 @@ - 122.800000000000011 - 15 + 120.600000000000009 + 70 1.5 @@ -63730,7 +63730,7 @@ 122.800000000000011 - 17.199999999999999 + 70 1.5 @@ -63755,8 +63755,8 @@ - 122.800000000000011 - 19.399999999999999 + 120.600000000000009 + 72.200000000000003 1.5 @@ -63781,8 +63781,8 @@ - 122.800000000000011 - 21.600000000000001 + 120.600000000000009 + 74.400000000000006 1.5 @@ -63808,7 +63808,7 @@ 122.800000000000011 - 23.800000000000001 + 72.200000000000003 1.5 @@ -63834,7 +63834,7 @@ 122.800000000000011 - 26 + 74.400000000000006 1.5 @@ -63859,8 +63859,8 @@ - 122.800000000000011 - 28.200000000000003 + 120.600000000000009 + 76.600000000000009 1.5 @@ -63885,8 +63885,8 @@ - 122.800000000000011 - 30.400000000000002 + 120.600000000000009 + 78.800000000000011 1.5 @@ -63912,7 +63912,7 @@ 122.800000000000011 - 32.600000000000001 + 76.600000000000009 1.5 @@ -63938,7 +63938,7 @@ 122.800000000000011 - 34.800000000000004 + 78.800000000000011 1.5 @@ -63963,8 +63963,8 @@ - 122.800000000000011 - 37 + 120.600000000000009 + 81 1.5 @@ -63989,8 +63989,8 @@ - 122.800000000000011 - 39.200000000000003 + 120.600000000000009 + 83.200000000000003 1.5 @@ -64016,7 +64016,7 @@ 122.800000000000011 - 41.400000000000006 + 81 1.5 @@ -64042,7 +64042,7 @@ 122.800000000000011 - 43.600000000000001 + 83.200000000000003 1.5 @@ -64067,8 +64067,8 @@ - 122.800000000000011 - 45.800000000000004 + 120.600000000000009 + 85.400000000000006 1.5 @@ -64093,8 +64093,8 @@ - 122.800000000000011 - 48 + 120.600000000000009 + 87.600000000000009 1.5 @@ -64120,7 +64120,7 @@ 122.800000000000011 - 50.200000000000003 + 85.400000000000006 1.5 @@ -64146,7 +64146,7 @@ 122.800000000000011 - 52.400000000000006 + 87.600000000000009 1.5 @@ -64171,8 +64171,8 @@ - 122.800000000000011 - 54.600000000000001 + 120.600000000000009 + 89.800000000000011 1.5 @@ -64198,7 +64198,7 @@ 122.800000000000011 - 56.800000000000004 + 89.800000000000011 1.5 @@ -64223,8 +64223,8 @@ - 122.800000000000011 - 59 + 120.600000000000009 + 92 1.5 @@ -64249,8 +64249,8 @@ - 122.800000000000011 - 61.200000000000003 + 120.600000000000009 + 94.200000000000003 1.5 @@ -64276,7 +64276,7 @@ 122.800000000000011 - 63.400000000000006 + 92 1.5 @@ -64302,7 +64302,7 @@ 122.800000000000011 - 65.600000000000009 + 94.200000000000003 1.5 @@ -64327,8 +64327,8 @@ - 122.800000000000011 - 67.800000000000011 + 120.600000000000009 + 96.400000000000006 1.5 @@ -64353,8 +64353,8 @@ - 122.800000000000011 - 70 + 120.600000000000009 + 98.600000000000009 1.5 @@ -64380,7 +64380,7 @@ 122.800000000000011 - 72.200000000000003 + 96.400000000000006 1.5 @@ -64406,7 +64406,7 @@ 122.800000000000011 - 74.400000000000006 + 98.600000000000009 1.5 @@ -64431,8 +64431,8 @@ - 122.800000000000011 - 76.600000000000009 + 120.600000000000009 + 100.800000000000011 1.5 @@ -64457,8 +64457,8 @@ - 122.800000000000011 - 78.800000000000011 + 120.600000000000009 + 103 1.5 @@ -64484,7 +64484,7 @@ 122.800000000000011 - 81 + 100.800000000000011 1.5 @@ -64510,7 +64510,7 @@ 122.800000000000011 - 83.200000000000003 + 103 1.5 @@ -64535,8 +64535,8 @@ - 122.800000000000011 - 85.400000000000006 + 120.600000000000009 + 105.200000000000003 1.5 @@ -64561,8 +64561,8 @@ - 122.800000000000011 - 87.600000000000009 + 120.600000000000009 + 107.400000000000006 1.5 @@ -64588,7 +64588,7 @@ 122.800000000000011 - 89.800000000000011 + 105.200000000000003 1.5 @@ -64614,7 +64614,7 @@ 122.800000000000011 - 92 + 107.400000000000006 1.5 @@ -64639,8 +64639,8 @@ - 122.800000000000011 - 94.200000000000003 + 120.600000000000009 + 109.600000000000009 1.5 @@ -64665,8 +64665,8 @@ - 122.800000000000011 - 96.400000000000006 + 120.600000000000009 + 111.800000000000011 1.5 @@ -64692,7 +64692,7 @@ 122.800000000000011 - 98.600000000000009 + 109.600000000000009 1.5 @@ -64718,7 +64718,7 @@ 122.800000000000011 - 100.800000000000011 + 111.800000000000011 1.5 @@ -64743,8 +64743,8 @@ - 122.800000000000011 - 103 + 120.600000000000009 + 114.000000000000014 1.5 @@ -64770,7 +64770,7 @@ 122.800000000000011 - 105.200000000000003 + 114.000000000000014 1.5 @@ -64795,8 +64795,8 @@ - 122.800000000000011 - 107.400000000000006 + 120.600000000000009 + 116.200000000000003 1.5 @@ -64821,8 +64821,8 @@ - 122.800000000000011 - 109.600000000000009 + 120.600000000000009 + 118.400000000000006 1.5 @@ -64848,7 +64848,7 @@ 122.800000000000011 - 111.800000000000011 + 116.200000000000003 1.5 @@ -64874,7 +64874,7 @@ 122.800000000000011 - 114.000000000000014 + 118.400000000000006 1.5 @@ -64899,8 +64899,8 @@ - 122.800000000000011 - 116.200000000000003 + 120.600000000000009 + 120.600000000000009 1.5 @@ -64925,8 +64925,8 @@ - 122.800000000000011 - 118.400000000000006 + 120.600000000000009 + 122.800000000000011 1.5 diff --git a/input/checkpoint_test.xml b/input/checkpoint_test.xml index 31f406f6..c0e22736 100644 --- a/input/checkpoint_test.xml +++ b/input/checkpoint_test.xml @@ -81,8 +81,8 @@ - 0 - 3.3675 + 1.1225 + 0 0 @@ -108,7 +108,7 @@ 1.1225 - 0 + 1.1225 0 @@ -134,7 +134,7 @@ 1.1225 - 1.1225 + 2.245 0 @@ -159,8 +159,8 @@ - 1.1225 - 2.245 + 2.245 + 0 0 @@ -185,8 +185,8 @@ - 1.1225 - 3.3675 + 2.245 + 1.1225 0 @@ -212,7 +212,7 @@ 2.245 - 0 + 2.245 0 @@ -237,8 +237,8 @@ - 2.245 - 1.1225 + 0 + 3.3675 0 @@ -263,8 +263,8 @@ - 2.245 - 2.245 + 1.1225 + 3.3675 0 diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 54bee85d..74a5d3f4 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -1,9 +1,16 @@ +#include_directories(${CMAKE_CURRENT_SOURCE_DIR}) +#set(XERCESC_DIR /dss/dsshome1/lxc0B/di34miq/xercesc) +#include_directories(${XERCESC_DIR}/include) +#link_directories(${XERCESC_DIR}/lib64) include_directories(${CMAKE_CURRENT_SOURCE_DIR}) -set(XERCESC_DIR /dss/dsshome1/lxc0B/di34miq/xercesc) -include_directories(${XERCESC_DIR}/include) -link_directories(${XERCESC_DIR}/lib64) -find_package(OpenMP REQUIRED) +option(ENABLE_OPENMP "Enable OpenMP support" OFF) +option(ENABLE_PARALLEL_STRATEGY_2 "Enable Parallelization Strategy 2" OFF) + + +if (ENABLE_OPENMP) + find_package(OpenMP REQUIRED) +endif () ##### Collect all cpp files except MolSim.cpp ##### file(GLOB_RECURSE MY_SRC @@ -24,12 +31,16 @@ add_library(MolSimLib forces/IndexForce.h ) + target_link_libraries(MolSimLib PUBLIC spdlog::spdlog - OpenMP::OpenMP_CXX ) +if (ENABLE_OPENMP AND OpenMP_CXX_FOUND) + target_link_libraries(MolSimLib PUBLIC OpenMP::OpenMP_CXX) +endif () + target_link_libraries(MolSimLib PRIVATE xerces-c) target_compile_features(MolSimLib @@ -70,11 +81,16 @@ set_source_files_properties(${FILES_TO_DISABLE_WARNINGS} COMPILE_OPTIONS "-w" ) -find_package(OpenMP REQUIRED) +# find_package(OpenMP REQUIRED) + -if (OpenMP_CXX_FOUND) +if (ENABLE_OPENMP AND OpenMP_CXX_FOUND) target_link_libraries(MolSimLib PUBLIC OpenMP::OpenMP_CXX) -endif() + if (ENABLE_PARALLEL_STRATEGY_2) + target_compile_definitions(MolSimLib PUBLIC USE_PARALLEL_STRATEGY_2) + target_compile_options(MolSimLib PRIVATE $<$:-DUSE_PARALLEL_STRATEGY_2>) + endif () +endif () target_link_libraries(MolSim PUBLIC MolSimLib) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 6c0aafc3..8af2a212 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -1,6 +1,5 @@ #include #include -#include #include "calc/VerletIntegrator.h" #include "debug/debug_print.h" @@ -21,7 +20,7 @@ #include "spdlog/stopwatch.h" #include "utils/SpdWrapper.h" #include "utils/Statistics.h" -#undef BENCHMARK + int main(const int argc, char* argv[]) { Arguments arguments = {}; @@ -59,7 +58,8 @@ int main(const int argc, char* argv[]) { // std::cout << "Particle " << q.getId() << " is at mem " << q << std::endl; container->addParticles(particles); // auto p = container->getParticles()[0]; - // std::cout << "Particle " << p->getId() << " is at mem " << p << std::endl; + // std::cout << "Particle " << p->getId() << " is at mem " << p << + // std::endl; container->imposeInvariant(); } else if (std::holds_alternative( @@ -134,10 +134,8 @@ int main(const int argc, char* argv[]) { Statistics statistics( arguments.statistics_config.x_bins, arguments.statistics_config.y_bins, *container, - output_directory + - arguments.statistics_config.density_output_location, - output_directory + - arguments.statistics_config.velocity_output_location); + output_directory + arguments.statistics_config.density_output_location, + output_directory + arguments.statistics_config.velocity_output_location); #endif // auto p2 = container->getParticles()[1]; // for (auto [diag, ref] : p2->getNeighbours()) { @@ -166,7 +164,6 @@ int main(const int argc, char* argv[]) { } } - if (iteration % 100 == 0) { SpdWrapper::get()->info("Iteration {}", iteration); } @@ -175,8 +172,8 @@ int main(const int argc, char* argv[]) { if (iteration == 10000) { const auto first_1_k = std::chrono::high_resolution_clock::now(); const std::chrono::duration elapsed = first_1_k - start_time; - std::cout << "First 10k iterations took: " << elapsed.count() << " seconds" - << std::endl; + std::cout << "First 10k iterations took: " << elapsed.count() + << " seconds" << std::endl; const auto mups = static_cast(number_of_particles) * 10000 * (1.0 / elapsed.count()); std::cout << "MMUPS for first 10k iterations: " << mups * (1.0 / 1e6) diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index ae3cc43d..857772f1 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -26,9 +26,7 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { particle_container.imposeInvariant(); - // TODO: refactor in lower iterator? maybe pass time to all? just get the - // global var? - // Pull Up + // TODO: refactor into container particle_container.singleIterator([this](Particle& p) { dvec3 f = {0, 0, 0}; for (const auto& index_force : index_forces_) { @@ -41,10 +39,27 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { p.addF(f); }); - // Lennard Jones (or truncated) +#ifdef _OPENMP + // INFO("Using openmp") +#ifdef + INFO("Using C18") particle_container.computeInteractiveForcesC18(interactive_forces_); +#elif + INFO("Using Force Buffer") + particle_container.computeInteractiveForcesForceBuffer(interactive_forces_); +#endif +#else + // INFO("Not using openmp") + particle_container.pairIterator([this](Particle& p, Particle& q) { + dvec3 f = {0, 0, 0}; + for (const auto& interactive_force : interactive_forces_) { + f = f + interactive_force->directionalForce(p, q); + } + p.addF(f); + q.subF(f); + }); +#endif - // Gravity and or Membrane particle_container.computeSingularForces(singular_forces_); // Velocity Update @@ -52,7 +67,6 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { if (p.getType() < 0) { return; // ignore velocity update for walls, theoretically } - const dvec3 new_v = p.getV() + (delta_t_ / (2 * p.getM()) * (p.getOldF() + p.getF())); p.setV(new_v); diff --git a/src/defs/Generators/CuboidGenerator.cpp b/src/defs/Generators/CuboidGenerator.cpp index da994af7..dfbb8086 100644 --- a/src/defs/Generators/CuboidGenerator.cpp +++ b/src/defs/Generators/CuboidGenerator.cpp @@ -16,16 +16,16 @@ CuboidGenerator::CuboidGenerator(const dvec3 &corner, const double mv, const double epsilon, const double sigma, const int type, const bool two_d) - : corner(corner), - dimensions(dimensions), - h(h), - m(m), - initialVelocity(initial_velocity), - mv(mv), - epsilon(epsilon), - sigma(sigma), - type(type), - two_d(two_d) { + : corner_(corner), + dimensions_(dimensions), + h_(h), + m_(m), + initial_velocity_(initial_velocity), + mv_(mv), + epsilon_(epsilon), + sigma_(sigma), + type_(type), + two_d_(two_d) { DEBUG_PRINT_FMT("CuboidGenerator of dim {} created with parameters:", two_d ? 2 : 3); DEBUG_PRINT_FMT("corner: ({}, {}, {})", corner[0], corner[1], corner[2]); @@ -33,8 +33,8 @@ CuboidGenerator::CuboidGenerator(const dvec3 &corner, dimensions[2]); DEBUG_PRINT_FMT("h: {}", h); DEBUG_PRINT_FMT("m: {}", m); - DEBUG_PRINT_FMT("initialVelocity: ({}, {}, {})", initialVelocity[0], - initialVelocity[1], initialVelocity[2]); + DEBUG_PRINT_FMT("initialVelocity: ({}, {}, {})", initial_velocity_[0], + initial_velocity_[1], initial_velocity_[2]); DEBUG_PRINT_FMT("mv: {}", mv); DEBUG_PRINT_FMT("epsilon: {}", epsilon); DEBUG_PRINT_FMT("sigma: {}", sigma); @@ -42,21 +42,21 @@ CuboidGenerator::CuboidGenerator(const dvec3 &corner, } void CuboidGenerator::generate(std::vector &particles) { - const int size = dimensions[0] * dimensions[1] * dimensions[2]; + const int size = dimensions_[0] * dimensions_[1] * dimensions_[2]; const std::size_t offset = particles.size(); particles.reserve(offset + size); DEBUG_PRINT("reserved: " + std::to_string(size) + "particles"); - for (int i = 0; i < dimensions[0]; i++) { - for (int j = 0; j < dimensions[1]; j++) { - for (int k = 0; k < dimensions[2]; k++) { - dvec3 position = {corner[0] + i * h, corner[1] + j * h, - corner[2] + k * h}; + for (int i = 0; i < dimensions_[0]; i++) { + for (int j = 0; j < dimensions_[1]; j++) { + for (int k = 0; k < dimensions_[2]; k++) { + dvec3 position = {corner_[0] + i * h_, corner_[1] + j * h_, + corner_[2] + k * h_}; std::array v = - initialVelocity + - maxwellBoltzmannDistributedVelocity(mv, two_d ? 2 : 3); - particles.emplace_back(position, v, m, epsilon, sigma, type); + initial_velocity_ + + maxwellBoltzmannDistributedVelocity(mv_, two_d_ ? 2 : 3); + particles.emplace_back(position, v, m_, epsilon_, sigma_, type_); } } } diff --git a/src/defs/Generators/CuboidGenerator.h b/src/defs/Generators/CuboidGenerator.h index 9e0643c3..c2f68ec9 100644 --- a/src/defs/Generators/CuboidGenerator.h +++ b/src/defs/Generators/CuboidGenerator.h @@ -12,24 +12,24 @@ */ class CuboidGenerator final : public ParticleGenerator { private: - dvec3 corner; - ivec3 dimensions; - double h; - double m; - const dvec3 initialVelocity; - double mv; + dvec3 corner_; + ivec3 dimensions_; + double h_; + double m_; + const dvec3 initial_velocity_; + double mv_; /** * technically these are only relevant for week 4 but here they dont really * matter right now */ - double epsilon; - double sigma; - const int type{}; + double epsilon_; + double sigma_; + const int type_{}; /** * here this just describes the behaviour of the brownian motion * initialization */ - const bool two_d{}; + const bool two_d_{}; public: /** diff --git a/src/defs/Generators/SpheroidGenerator.cpp b/src/defs/Generators/SpheroidGenerator.cpp index ba999acb..f88823c5 100644 --- a/src/defs/Generators/SpheroidGenerator.cpp +++ b/src/defs/Generators/SpheroidGenerator.cpp @@ -15,10 +15,10 @@ SpheroidGenerator::SpheroidGenerator(const dvec3& origin, const int radius, const double epsilon, const double sigma, const int type, const double mv, const bool two_d) - : origin(origin), - radius(radius - + : origin_(origin), + radius_(radius - 1), // needs to be minus one because we consider the origin as one - h(h), + h_(h), m(m), initial_velocity(initial_velocity), epsilon(epsilon), @@ -46,23 +46,23 @@ void SpheroidGenerator::generate(std::vector& particles) { // There are between (r-h)/h, (r+h)/h particles on one bisector, so we // overestimate with (r+h) if (two_d) { - size = static_cast(M_PI * std::pow((radius + h) / h, 2)); + size = static_cast(M_PI * std::pow((radius_ + h_) / h_, 2)); } else { - size = static_cast((4.0 / 3.0) * M_PI * std::pow((radius + h) / h, 3)); + size = static_cast((4.0 / 3.0) * M_PI * std::pow((radius_ + h_) / h_, 3)); } particles.reserve(size); DEBUG_PRINT("Reserved " + std::to_string(size)); - for (int i = -radius; i <= radius; i++) { - for (int j = -radius; j <= radius; j++) { - for (int k = -radius; k <= radius; k++) { + for (int i = -radius_; i <= radius_; i++) { + for (int j = -radius_; j <= radius_; j++) { + for (int k = -radius_; k <= radius_; k++) { if (two_d && k != 0) { continue; } - const double space_radius = radius * h; - dvec3 point = {i * h, j * h, k * h}; + const double space_radius = radius_ * h_; + dvec3 point = {i * h_, j * h_, k * h_}; if (const double dist = ArrayUtils::L2Norm(1 / space_radius * point); dist <= 1.0) { - dvec3 position = origin + point; + dvec3 position = origin_ + point; dvec3 v = initial_velocity + maxwellBoltzmannDistributedVelocity(mv, two_d ? 2 : 3); particles.emplace_back(position, v, m, epsilon, sigma, type); diff --git a/src/defs/Generators/SpheroidGenerator.h b/src/defs/Generators/SpheroidGenerator.h index b3188041..be891fdd 100644 --- a/src/defs/Generators/SpheroidGenerator.h +++ b/src/defs/Generators/SpheroidGenerator.h @@ -11,13 +11,13 @@ */ class SpheroidGenerator final : public ParticleGenerator { private: - dvec3 origin{}; + dvec3 origin_{}; /** * @brief this is an integer as it's the number of particles possible along * the radius of the spheroid, so we move along the radii in increments of h */ - const int radius; - double h{}; + const int radius_; + double h_{}; double m{}; const dvec3 initial_velocity; double epsilon{}; diff --git a/src/defs/Particle.h b/src/defs/Particle.h index c5d5522e..b6ccb184 100644 --- a/src/defs/Particle.h +++ b/src/defs/Particle.h @@ -82,7 +82,6 @@ class Particle final { const std::array &x_arg, const std::array &v_arg, double m_arg, double epsilon, double sigma, int type = 0); - explicit Particle(const std::array &x_arg, const std::array &v_arg, const std::array &f_arg, @@ -111,7 +110,7 @@ class Particle final { [[nodiscard]] double getSigma() const { return sigma_; } - [[nodiscard]] const std::vector> &getNeighbours() + [[nodiscard]] const std::vector> &getNeighbours() const; void setF(const std::array &f) { f_ = f; } diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index 588eb413..fc8f0d25 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -7,12 +7,16 @@ #pragma once #include +#ifdef _OPENMP #include - +#endif #include "defs/types.h" #include "forces/SingularForce.h" #include "utils/SpdWrapper.h" +enum ParallelStrategy { STRATEGY_1, STRATEGY_2 }; + + struct IndexForceConfig { std::vector indeces{}; std::vector ids{}; @@ -157,6 +161,7 @@ struct Arguments { SphereoidGeneratorConfig spheroid_generator_config; CuboidGeneratorConfig cuboid_generator_config; MembraneGeneratorConfig membrane_generator_config; + ParallelStrategy strategy; }; /** @@ -226,8 +231,9 @@ inline void printConfiguration(const Arguments& args) { } else { logger->info("Container Type: Direct Sum"); } +#ifdef _OPENMP logger->info("Number of Threads: {}", omp_get_max_threads()); - +#endif logger->info("============================"); } diff --git a/src/defs/containers/DirectSumContainer.cpp b/src/defs/containers/DirectSumContainer.cpp index fecadc32..c9e94b3e 100644 --- a/src/defs/containers/DirectSumContainer.cpp +++ b/src/defs/containers/DirectSumContainer.cpp @@ -31,7 +31,6 @@ DirectSumContainer::DirectSumContainer(const std::vector& particles) void DirectSumContainer::addParticle(Particle& p) { particles_.push_back(p); } - void DirectSumContainer::addParticles(const std::vector& particles) { for (Particle p : particles) { addParticle(p); @@ -40,8 +39,8 @@ void DirectSumContainer::addParticles(const std::vector& particles) { void DirectSumContainer::removeParticle(const Particle& p) { particles_.erase(std::remove_if(particles_.begin(), particles_.end(), - [&p](const Particle& q) { return p == q; }), - particles_.end()); + [&p](const Particle& q) { return p == q; }), + particles_.end()); } std::vector DirectSumContainer::getParticles() { @@ -104,19 +103,20 @@ ivec3 DirectSumContainer::getDomain() { void DirectSumContainer::computeInteractiveForcesC18( const std::vector>& interactive_forces) { // note that the upper tri-diag matrix is iterated over + SpdWrapper::get()->warn("DirectSumContainer does not parallelize"); for (size_t i = 0; i < particles_.size(); ++i) { + dvec3 force_accum = {0.0, 0.0, 0.0}; for (size_t j = i + 1; j < particles_.size(); ++j) { dvec3 f12 = {0.0, 0.0, 0.0}; - for (auto &force : interactive_forces) { - // INFO("IN LOOOOPS") - dvec3 ftmp = - force->directionalForce(particles_[i], particles_[j]); + for (auto& force : interactive_forces) { + dvec3 ftmp = force->directionalForce(particles_[i], particles_[j]); // InfoVec("computed force ", ftmp); f12 = f12 + ftmp; } - particles_[i].addF(f12); + // particles_[i].addF(f12); + force_accum = force_accum + f12; particles_[j].subF(f12); } + particles_[i].addF(force_accum); } } - diff --git a/src/defs/containers/DirectSumContainer.h b/src/defs/containers/DirectSumContainer.h index 96a44ca4..f9309e35 100644 --- a/src/defs/containers/DirectSumContainer.h +++ b/src/defs/containers/DirectSumContainer.h @@ -10,7 +10,6 @@ * Direct sum container class, standard n^2 / 2 newton 3 scheme is applied here */ class DirectSumContainer final : public ParticleContainer { - private: std::vector particles_; public: @@ -87,10 +86,29 @@ class DirectSumContainer final : public ParticleContainer { void pairIterator( const std::function& f) override; - //TODO: implement? - void computeInteractiveForcesC18( - const std::vector>& interactive_forces) override; - //TODO: implement? + /** + * @brief does not use parallelization nor c18 coloring + * @param interactive_forces + */ + [[deprecated]] void computeInteractiveForcesC18( + const std::vector>& interactive_forces) + override; + + // TODO + /** + * does not use parallelization + * @param interactive_forces + */ + [[deprecated]] void computeInteractiveForcesForceBuffer( + const std::vector>& interactive_forces) + override { + computeInteractiveForcesC18(interactive_forces); + } + + /** + * @brief calculates the singular forces on all particles + * @param singular_forces singular forces to be iterated over + */ void computeSingularForces(const std::vector>& singular_forces) override {} diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index d1b0e3ac..4e6ee49b 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -3,8 +3,9 @@ // #include "LinkedCellsContainer.h" +#ifdef _OPENMP #include // Needs to stay, clion doesnt recognize flags - +#endif #include #include #include @@ -33,7 +34,7 @@ LinkedCellsContainer::LinkedCellsContainer( cells_ = {}; this->cutoff_ = linked_cells_config.cutoff_radius; - this->is_membrane = linked_cells_config.is_membrane; + this->is_membrane_ = linked_cells_config.is_membrane; cell_count_ = { std::max(static_cast(std::floor(domain_[0] / cutoff_)), 1), @@ -97,8 +98,8 @@ LinkedCellsContainer::LinkedCellsContainer( linked_cells_config.boundary_config.z_high, }; - is_membrane = linked_cells_config.is_membrane; - INFO_FMT("Using membranes is {}", is_membrane) + is_membrane_ = linked_cells_config.is_membrane; + INFO_FMT("Using membranes is {}", is_membrane_) SpdWrapper::get()->info("cell dim: {}, {}, {}; cell count: {}, {}, {}", cell_dim_[0], cell_dim_[1], cell_dim_[2], @@ -140,7 +141,7 @@ void LinkedCellsContainer::addParticles( addParticle(p); } - if (is_membrane) { + if (is_membrane_) { SpdWrapper::get()->info("Recalculated the neighbour references"); setNeighbourReferences(); } @@ -274,24 +275,6 @@ void LinkedCellsContainer::pairIterator( // - for better cache usage (in flattened version) minimize max distance // between values // - direction of traversal: z, y, x - const std::array offsets = {{ - // 9 x facing - {{1, -1, -1}}, - {{1, -1, 0}}, - {{1, -1, 1}}, - {{1, 0, -1}}, - {{1, 0, 0}}, - {{1, 0, 1}}, - {{1, 1, -1}}, - {{1, 1, 0}}, - {{1, 1, 1}}, - // 3 y - {{0, 1, -1}}, - {{0, 1, 0}}, - {{0, 1, 1}}, - // last z - {{0, 0, 1}}, - }}; // go over all cell indices for (std::size_t cell_index = 0; cell_index < cells_.size(); cell_index++) { @@ -322,7 +305,7 @@ void LinkedCellsContainer::pairIterator( } // iterate over neighbouring particles - for (auto &offset : offsets) { + for (auto &offset : no3_offsets_) { // compute neighbourIndex and check if it is valid const ivec3 neighbour_coord = {cell_coordinate[0] + offset[0], cell_coordinate[1] + offset[1], @@ -363,6 +346,141 @@ void LinkedCellsContainer::pairIterator( } } +void LinkedCellsContainer::computeInteractiveForcesForceBuffer( + const std::vector> &interactive_forces) { +#ifdef _OPENMP + // parallelization type 1: Force buffers + + int num_threads = omp_get_max_threads(); + // SpdWrapper::get()->critical("num threads: {}", num_threads); + std::vector> force_buffers( + num_threads, std::vector(particles_.size(), {0, 0, 0})); +#ifdef _OPENMP +#pragma omp parallel for schedule(dynamic) +#endif + for (std::size_t cell_index = 0; cell_index < cells_.size(); cell_index++) { + std::vector &cell_particles = cells_[cell_index]; + if (cell_particles.empty()) continue; + + int thread_id = omp_get_thread_num(); + + std::vector &force_buffer = force_buffers[thread_id]; + + // SpdWrapper::get()->critical("threadid: {}", thread_id); + + ivec3 cell_coordinate = cellIndexToCoord(cell_index); + DEBUG_PRINT_FMT("cell index: {}; coord = ({}, {}, {}); halo? = {}", + cell_index, cell_coordinate[0], cell_coordinate[1], + cell_coordinate[2], isHalo(cell_index)) + + // iterate over particles inside cell + for (std::size_t i = 0; i < cell_particles.size(); ++i) { + for (std::size_t j = i + 1; j < cell_particles.size(); ++j) { + const dvec3 p = cell_particles[i]->getX(); + const dvec3 q = cell_particles[j]->getX(); + if (dvec3 d = {p[0] - q[0], p[1] - q[1], p[2] - q[2]}; + d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff_ * cutoff_) + continue; + + dvec3 f12 = {0, 0, 0}; + for (auto &force : interactive_forces) { + // INFO("IN LOOOOPS") + dvec3 ftmp = + force->directionalForce(*cell_particles[i], *cell_particles[j]); + // InfoVec("computed force ", ftmp); + f12 = f12 + ftmp; + } + + // SpdWrapper::get()->critical("f12: {}, {}, {}", f12[0], f12[1], + // f12[2]); + + force_buffer[cell_particles[i]->getId()] = + force_buffer[cell_particles[i]->getId()] + f12; + force_buffer[cell_particles[j]->getId()] = + force_buffer[cell_particles[j]->getId()] - f12; + } + } + + // iterate over neighbouring particles + for (auto &offset : no3_offsets_) { + // compute neighbourIndex and check if it is valid + const ivec3 neighbour_coord = {cell_coordinate[0] + offset[0], + cell_coordinate[1] + offset[1], + cell_coordinate[2] + offset[2]}; + + if (!isValidCellCoordinate(neighbour_coord)) { + DEBUG_PRINT_FMT("Invalid coord: ({}, {}, {})", neighbour_coord[0], + neighbour_coord[1], neighbour_coord[2]) + continue; + } + + const size_t neighbour_index = cellCoordToIndex(neighbour_coord); + DEBUG_PRINT_FMT( + "Checking cell i={}; c=({}, {}, {}) for pairs (offset = ({}, {}, " + "{}))", + neighbour_index, neighbour_coord[0], neighbour_coord[1], + neighbour_coord[2], offset[0], offset[1], offset[2]); + + // go over all pairs with neighbour particles + std::vector &neighbour_particles = cells_[neighbour_index]; + if (neighbour_particles.empty()) continue; + + for (auto &cell_particle : cell_particles) { + for (auto &neighbour_particle : neighbour_particles) { + auto p = cell_particle->getX(); + auto q = neighbour_particle->getX(); + + if (dvec3 d = {p[0] - q[0], p[1] - q[1], p[2] - q[2]}; + d[0] * d[0] + d[1] * d[1] + d[2] * d[2] > cutoff_ * cutoff_) + continue; + + dvec3 f12 = {0, 0, 0}; + // SpdWrapper::get()->critical("interactive forces size: {}", + // interactive_forces.size()); + for (auto &force : interactive_forces) { + f12 = f12 + + force->directionalForce(*cell_particle, *neighbour_particle); + } + + // SpdWrapper::get()->critical("f12 (2): {}, {}, {}", f12[0], f12[1], + // f12[2]); + + force_buffer[cell_particle->getId()] = + force_buffer[cell_particle->getId()] + f12; + force_buffer[neighbour_particle->getId()] = + force_buffer[neighbour_particle->getId()] - f12; + } + } + } + } +#ifdef _OPENMP +#pragma omp barrier +// #pragma omp parallel for schedule(static) +#endif + + // for some reason parallelising this makes it slower, no matter which + // approach is used + // #pragma omp parallel for collapse(2) + for (size_t j = 0; j < particle_count_; j++) { + for (size_t i = 1; i < num_threads; i++) { + // #pragma omp critical + { force_buffers[0][j] = force_buffers[0][j] + force_buffers[i][j]; } + // SpdWrapper::get()->critical("forcebuffer[{}][{}] = {}, {}, {}", i, j, + } + } + // #pragma omp barrier + +#pragma omp parallel for + for (size_t i = 0; i < particles_.size(); ++i) { + Particle &p = particles_[i]; + dvec3 f = force_buffers[0][p.getId()]; + p.addF(f); + } +#pragma omp barrier + +#endif +} + void LinkedCellsContainer::boundaryIterator( const std::function &f) { for (std::size_t index = 0; index < cells_.size(); index++) { @@ -387,25 +505,6 @@ void LinkedCellsContainer::haloIterator( void LinkedCellsContainer::computeInteractiveForcesC18( const std::vector> &interactive_forces) { - constexpr std::array offsets = {{ - // 9 x facing - {{1, -1, -1}}, - {{1, -1, 0}}, - {{1, -1, 1}}, - {{1, 0, -1}}, - {{1, 0, 0}}, - {{1, 0, 1}}, - {{1, 1, -1}}, - {{1, 1, 0}}, - {{1, 1, 1}}, - // 3 y - {{0, 1, -1}}, - {{0, 1, 0}}, - {{0, 1, 1}}, - // last z - {{0, 0, 1}}, - }}; - for (auto &colour : c18_colours_) { #ifdef _OPENMP #pragma omp parallel for schedule(dynamic) @@ -442,7 +541,7 @@ void LinkedCellsContainer::computeInteractiveForcesC18( } // iterate over neighbouring newton3 cells - for (auto &offset : offsets) { + for (auto &offset : no3_offsets_) { // compute neighbourCoord and check if it is valid const ivec3 neighbour_coord = {cell_coordinate[0] + offset[0], cell_coordinate[1] + offset[1], @@ -490,7 +589,9 @@ void LinkedCellsContainer::computeInteractiveForcesC18( } } } +#ifdef _OPENMP #pragma omp barrier +#endif } } @@ -917,7 +1018,7 @@ void LinkedCellsContainer::setNeighbourReferences() { auto *new_p = reinterpret_cast(ref); if (p2->getId() == new_p->getId()) { - size_t *pointer = (size_t *)p2; + auto *pointer = (size_t *)p2; new_neighbours.emplace_back(diag, (size_t)pointer); } diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index a7c72336..c97da525 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -3,12 +3,11 @@ #include #include +#include "debug/debug_print.h" #include "defs/Particle.h" #include "defs/Simulation.h" #include "defs/containers/ParticleContainer.h" -#include "forces/IndexForce.h" #include "forces/InteractiveForce.h" -#include "debug/debug_print.h" /** * @brief a particle container with linked cells @@ -29,15 +28,72 @@ class LinkedCellsContainer final : public ParticleContainer { std::vector> cells_; - // std::vector> cell_orders_; - std::vector> c18_colours_; - std::vector c_18_schema_ = { - {-1, -1, -1}, {-1, -1, 0}, {-1, -1, 1}, {-1, 0, -1}, {-1, 0, 0}, - {-1, 0, 1}, {-1, 1, -1}, {-1, 1, 0}, {-1, 1, 1}, {0, -1, -1}, - {0, -1, 0}, {0, -1, 1}, {0, 0, -1}, {0, 0, 0}, {0, 0, 1}, - {0, 1, -1}, {0, 1, 0}, {0, 1, 1}}; + const std::vector c_18_schema_ = { + {-1, -1, -1}, {-1, -1, 0}, {-1, -1, 1}, {-1, 0, -1}, {-1, 0, 0}, + {-1, 0, 1}, {-1, 1, -1}, {-1, 1, 0}, {-1, 1, 1}, {0, -1, -1}, + {0, -1, 0}, {0, -1, 1}, {0, 0, -1}, {0, 0, 0}, {0, 0, 1}, + {0, 1, -1}, {0, 1, 0}, {0, 1, 1}}; + + const std::array no3_offsets_ = {{ + // 9 x facing + {{1, -1, -1}}, + {{1, -1, 0}}, + {{1, -1, 1}}, + {{1, 0, -1}}, + {{1, 0, 0}}, + {{1, 0, 1}}, + {{1, 1, -1}}, + {{1, 1, 0}}, + {{1, 1, 1}}, + // 3 y + {{0, 1, -1}}, + {{0, 1, 0}}, + {{0, 1, 1}}, + // last z + {{0, 0, 1}}, + }}; + + // Maybe move these back for constexpr + /** + * @brief index offsets orthogonal to a cell for each dimension, optimized + * for 2D simulations + */ + const std::array, 3> index_offsets_ = {{ + // x + {{{1, 1, 0}, + {1, 0, 0}, + {1, -1, 0}, + // optional for 3D + {1, 1, 1}, + {1, 0, 1}, + {1, -1, 1}, + {1, 1, -1}, + {1, 0, -1}, + {1, -1, -1}}}, + // y + {{{1, 1, 0}, + {0, 1, 0}, + {-1, 1, 0}, + // optional for 3D + {1, 1, 1}, + {0, 1, 1}, + {-1, 1, 1}, + {1, 1, -1}, + {0, 1, -1}, + {-1, 1, -1}}}, + // z, order irrelevant for 2D + {{{1, 1, 1}, + {1, 0, 1}, + {1, -1, 1}, + {0, 1, 1}, + {0, 0, 1}, + {0, -1, 1}, + {-1, 1, 1}, + {-1, 0, 1}, + {-1, -1, 1}}}, + }}; /** * @brief current number of particles @@ -52,7 +108,7 @@ class LinkedCellsContainer final : public ParticleContainer { /** * @brief enables the neighbour calculation for membranes */ - bool is_membrane{}; + bool is_membrane_{}; /** * @brief @@ -110,53 +166,11 @@ class LinkedCellsContainer final : public ParticleContainer { */ inline void applyReflectiveBoundary(size_t dimension); - IndexForce index_force{}; - /** - *@brief index offsets orthogonal to a cell for each dimension, optimized for - *2D simulations - * + * @brief Add a particle to the container + * @param p Particle to be added + * @note Does not impose the invariant automatically! */ - std::array, 3> index_offsets_ = {{ - // x - {{{1, 1, 0}, - {1, 0, 0}, - {1, -1, 0}, - // optional for 3D - {1, 1, 1}, - {1, 0, 1}, - {1, -1, 1}, - {1, 1, -1}, - {1, 0, -1}, - {1, -1, -1}}}, - // y - {{{1, 1, 0}, - {0, 1, 0}, - {-1, 1, 0}, - // optional for 3D - {1, 1, 1}, - {0, 1, 1}, - {-1, 1, 1}, - {1, 1, -1}, - {0, 1, -1}, - {-1, 1, -1}}}, - // z, order irrelevant for 2D - {{{1, 1, 1}, - {1, 0, 1}, - {1, -1, 1}, - {0, 1, 1}, - {0, 0, 1}, - {0, -1, 1}, - {-1, 1, 1}, - {-1, 0, 1}, - {-1, -1, 1}}}, - }}; - - /** - * @brief Add a particle to the container - * @param p Particle to be added - * @note Does not impose the invariant automatically! - */ void addParticle(Particle& p); public: @@ -182,8 +196,6 @@ class LinkedCellsContainer final : public ParticleContainer { */ ~LinkedCellsContainer() override = default; - - /** * @brief Add a vector of particles to the container * @param particles Particles to be added @@ -259,6 +271,21 @@ class LinkedCellsContainer final : public ParticleContainer { void pairIterator( const std::function& f) override; + /** + * @brief Compute interactive forces using the C18 scheme + no3 + */ + void computeInteractiveForcesC18( + const std::vector>& interactive_forces) + override; + + /** + * @brief Compute interactive forces using the Force Buffer method + * @param interactive_forces + */ + void computeInteractiveForcesForceBuffer( + const std::vector>& interactive_forces) + override; + /** * @brief Single iterator over all particles in the boundary of the container * @param f Function to be applied @@ -273,13 +300,6 @@ class LinkedCellsContainer final : public ParticleContainer { */ void haloIterator(const std::function& f); - /** - * @brief Compute interactive forces - */ - void computeInteractiveForcesC18( - const std::vector>& interactive_forces) - override; - /** * @brief Compute singular forces */ @@ -504,7 +524,6 @@ class LinkedCellsContainer final : public ParticleContainer { } }; - /** * @brief directions for better readability; implicitly cast */ diff --git a/src/defs/containers/ParticleContainer.h b/src/defs/containers/ParticleContainer.h index ca58bd71..a2ee99da 100644 --- a/src/defs/containers/ParticleContainer.h +++ b/src/defs/containers/ParticleContainer.h @@ -69,21 +69,28 @@ class ParticleContainer { virtual void pairIterator( const std::function& f) = 0; - /** - * @brief Compute interactive forces + * @brief Compute interactive forces using the C18 coloring scheme + * (Parallelization strategy 1) */ virtual void computeInteractiveForcesC18( const std::vector>& interactive_forces) = 0; + /** + * @brief Compute interactive forces using Force Buffers (Parallalization + * strategy 2) + */ + virtual void computeInteractiveForcesForceBuffer( + const std::vector>& + interactive_forces) = 0; + /** * @brief Compute singular forces */ virtual void computeSingularForces( const std::vector>& singular_forces) = 0; - virtual double getKineticEnergy() = 0; virtual void incrementTime() { this->current_time++; } @@ -102,7 +109,6 @@ class ParticleContainer { */ [[nodiscard]] virtual size_t getSpecialParticleCount() = 0; - /** * @brief returns the domain of the container * @return the domain of the container diff --git a/tests/MembraneTest.cpp b/tests/MembraneTest.cpp index 5fadc984..3d7f1743 100644 --- a/tests/MembraneTest.cpp +++ b/tests/MembraneTest.cpp @@ -10,6 +10,7 @@ #include "defs/Generators/MembraneGenerator.h" #include "defs/containers/LinkedCellsContainer.h" #include "forces/HarmonicForce.h" +#include "forces/IndexForce.h" #include "forces/InteractiveForce.h" #include "forces/SingularGravity.h" #include "forces/TruncatedLennardJones.h" @@ -188,7 +189,7 @@ TEST(Membrane, LC4x4) { // .force_values = {0, 0, 0.8}, // }; // index_forces.push_back(std::make_unique()); - std::cout << "global id counter " << std::endl; + std::cout << "global id counter " << std::endl; MembraneGenerator membrane_generator({0, 0, 0}, {4, 4, 1}, 2.5, 1.0, {0, 0, 0}, 0.0, 1.0, 1.0, 1, true, {}); @@ -199,7 +200,8 @@ TEST(Membrane, LC4x4) { << "Particle 3 has wrong amount of neighbours"; for (int i = 0; i < 3; ++i) { - Particle* neighbourParticle = reinterpret_cast(particles[3].getNeighbours()[i].second); + Particle* neighbourParticle = + reinterpret_cast(particles[3].getNeighbours()[i].second); int idN = neighbourParticle->getId(); bool diag = particles[3].getNeighbours()[i].first; switch (idN) { @@ -222,10 +224,10 @@ TEST(Membrane, LC4x4) { } for (int i = 0; i < 3; i++) { - Particle* neighbourParticle = reinterpret_cast(particles[5].getNeighbours()[i].second); + Particle* neighbourParticle = + reinterpret_cast(particles[5].getNeighbours()[i].second); int idN = neighbourParticle->getId(); - bool diag = particles[5].getNeighbours()[i].first; switch (idN) { case 0: From 8050a90f16ed607c34cf4f5bb21f162ac5965022 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 30 Jan 2025 17:17:44 +0100 Subject: [PATCH 102/136] Choosing strategy works --- input/input.xsd | 4 ++ input/week5_actual3.xml | 1 + src/CMakeLists.txt | 12 ----- src/MolSim.cpp | 3 +- src/calc/VerletIntegrator.cpp | 23 ++++++--- src/calc/VerletIntegrator.h | 16 ++++++- src/defs/Simulation.h | 3 +- src/io/file/in/xml/XmlReader.cpp | 11 +++++ src/io/file/in/xml/input.cxx | 81 ++++++++++++++++++++++++++++++++ src/io/file/in/xml/input.hxx | 48 +++++++++++++++++++ 10 files changed, 179 insertions(+), 23 deletions(-) diff --git a/input/input.xsd b/input/input.xsd index 7308225b..62fbefc8 100644 --- a/input/input.xsd +++ b/input/input.xsd @@ -37,6 +37,7 @@ + @@ -46,6 +47,9 @@ + + + diff --git a/input/week5_actual3.xml b/input/week5_actual3.xml index 7af1a567..e64cc770 100644 --- a/input/week5_actual3.xml +++ b/input/week5_actual3.xml @@ -32,6 +32,7 @@ + true diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 74a5d3f4..a9f6290e 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -1,12 +1,6 @@ -#include_directories(${CMAKE_CURRENT_SOURCE_DIR}) -#set(XERCESC_DIR /dss/dsshome1/lxc0B/di34miq/xercesc) -#include_directories(${XERCESC_DIR}/include) -#link_directories(${XERCESC_DIR}/lib64) include_directories(${CMAKE_CURRENT_SOURCE_DIR}) option(ENABLE_OPENMP "Enable OpenMP support" OFF) -option(ENABLE_PARALLEL_STRATEGY_2 "Enable Parallelization Strategy 2" OFF) - if (ENABLE_OPENMP) find_package(OpenMP REQUIRED) @@ -81,15 +75,9 @@ set_source_files_properties(${FILES_TO_DISABLE_WARNINGS} COMPILE_OPTIONS "-w" ) -# find_package(OpenMP REQUIRED) - if (ENABLE_OPENMP AND OpenMP_CXX_FOUND) target_link_libraries(MolSimLib PUBLIC OpenMP::OpenMP_CXX) - if (ENABLE_PARALLEL_STRATEGY_2) - target_compile_definitions(MolSimLib PUBLIC USE_PARALLEL_STRATEGY_2) - target_compile_options(MolSimLib PRIVATE $<$:-DUSE_PARALLEL_STRATEGY_2>) - endif () endif () target_link_libraries(MolSim PUBLIC MolSimLib) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 8af2a212..5752bd5f 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -107,7 +107,8 @@ int main(const int argc, char* argv[]) { } VerletIntegrator verlet_integrator(interactive_forces, singular_forces, - index_forces, arguments.delta_t); + index_forces, arguments.delta_t, + arguments.strategy); outputWriter::VTKWriter writer; std::unique_ptr thermostat; if (arguments.use_thermostat) { diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index 857772f1..2e7cca9d 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -41,13 +41,22 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { #ifdef _OPENMP // INFO("Using openmp") -#ifdef - INFO("Using C18") - particle_container.computeInteractiveForcesC18(interactive_forces_); -#elif - INFO("Using Force Buffer") - particle_container.computeInteractiveForcesForceBuffer(interactive_forces_); -#endif + if (strategy_ == ParallelStrategy::STRATEGY_2) { + INFO("Using C18") + particle_container.computeInteractiveForcesC18(interactive_forces_); + } else if (strategy_ == ParallelStrategy::STRATEGY_1) { + INFO("Using Force Buffer") + particle_container.computeInteractiveForcesForceBuffer(interactive_forces_); + } else { // TODO change maybe + particle_container.pairIterator([this](Particle& p, Particle& q) { + dvec3 f = {0, 0, 0}; + for (const auto& interactive_force : interactive_forces_) { + f = f + interactive_force->directionalForce(p, q); + } + p.addF(f); + q.subF(f); + }); + } #else // INFO("Not using openmp") particle_container.pairIterator([this](Particle& p, Particle& q) { diff --git a/src/calc/VerletIntegrator.h b/src/calc/VerletIntegrator.h index b4173fbe..f118b648 100644 --- a/src/calc/VerletIntegrator.h +++ b/src/calc/VerletIntegrator.h @@ -6,6 +6,7 @@ #include #include +#include "defs/Simulation.h" #include "forces/IndexForce.h" #include "forces/InteractiveForce.h" #include "forces/SingularForce.h" @@ -20,6 +21,7 @@ class VerletIntegrator { std::vector> index_forces_; double delta_t_; double current_time_; + ParallelStrategy strategy_ = ParallelStrategy::STRATEGY_3; public: /** @@ -28,10 +30,23 @@ class VerletIntegrator { * iteration * @param singular_forces singular forces acting on single particles globally * @param delta_t Delta time + * @param strategy whether to use C18 or force buffer * @param index_forces * @note Since this is an interface, it's invalid */ VerletIntegrator( + std::vector>& interactive_forces, + std::vector>& singular_forces, + std::vector>& index_forces, + const double delta_t, const ParallelStrategy strategy) + : interactive_forces_(std::move(interactive_forces)), + singular_forces_(std::move(singular_forces)), + index_forces_(std::move(index_forces)), + delta_t_(delta_t), + current_time_(0), + strategy_(strategy) {}; + + explicit VerletIntegrator( std::vector>& interactive_forces, std::vector>& singular_forces, std::vector>& index_forces, @@ -53,7 +68,6 @@ class VerletIntegrator { */ void step(ParticleContainer& particle_container); - /** * @brief increments the current simulation time by delta_t_ */ diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index fc8f0d25..9e54f1b0 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -14,8 +14,7 @@ #include "forces/SingularForce.h" #include "utils/SpdWrapper.h" -enum ParallelStrategy { STRATEGY_1, STRATEGY_2 }; - +enum ParallelStrategy { STRATEGY_1, STRATEGY_2, STRATEGY_3 }; struct IndexForceConfig { std::vector indeces{}; diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 7e47a2dc..a3d1b205 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -139,6 +139,17 @@ void XmlReader::read(std::vector& particles, .density_output_location = "density.csv", }; } + if (metadata.use_c18_strategy().present()) { + if (metadata.use_c18_strategy().get()) { + INFO("Using c18 strategy") + simulation_parameters.strategy = ParallelStrategy::STRATEGY_2; + } else { + INFO("Using force buffers reader") + simulation_parameters.strategy = ParallelStrategy::STRATEGY_1; + } + } else { + simulation_parameters.strategy = ParallelStrategy::STRATEGY_3; + } simulation_parameters.statistics_config = statistics_config; INFO("Checking for thermostat ...") diff --git a/src/io/file/in/xml/input.cxx b/src/io/file/in/xml/input.cxx index 6dd9695f..4d15bf4e 100644 --- a/src/io/file/in/xml/input.cxx +++ b/src/io/file/in/xml/input.cxx @@ -59,6 +59,23 @@ void MetadataType::container(::std::auto_ptr x) { this->container_.set(x); } +const MetadataType::use_c18_strategy_optional& MetadataType::use_c18_strategy() + const { + return this->use_c18_strategy_; +} + +MetadataType::use_c18_strategy_optional& MetadataType::use_c18_strategy() { + return this->use_c18_strategy_; +} + +void MetadataType::use_c18_strategy(const use_c18_strategy_type& x) { + this->use_c18_strategy_.set(x); +} + +void MetadataType::use_c18_strategy(const use_c18_strategy_optional& x) { + this->use_c18_strategy_ = x; +} + const MetadataType::force_type& MetadataType::force() const { return this->force_.get(); } @@ -135,6 +152,9 @@ void MetadataType::statistics(::std::auto_ptr x) { this->statistics_.set(x); } +// StrategyType +// + // CheckpointWrapperType // @@ -1175,6 +1195,7 @@ MetadataType::MetadataType(const container_type& container, const t_end_type& t_end, const twoD_type& twoD) : ::xml_schema::type(), container_(container, this), + use_c18_strategy_(this), force_(force, this), delta_t_(delta_t, this), t_end_(t_end, this), @@ -1188,6 +1209,7 @@ MetadataType::MetadataType(::std::auto_ptr container, const twoD_type& twoD) : ::xml_schema::type(), container_(container, this), + use_c18_strategy_(this), force_(force, this), delta_t_(delta_t, this), t_end_(t_end, this), @@ -1199,6 +1221,7 @@ MetadataType::MetadataType(const MetadataType& x, ::xml_schema::flags f, ::xml_schema::container* c) : ::xml_schema::type(x, f, c), container_(x.container_, f, this), + use_c18_strategy_(x.use_c18_strategy_, f, this), force_(x.force_, f, this), delta_t_(x.delta_t_, f, this), t_end_(x.t_end_, f, this), @@ -1210,6 +1233,7 @@ MetadataType::MetadataType(const ::xercesc::DOMElement& e, ::xml_schema::flags f, ::xml_schema::container* c) : ::xml_schema::type(e, f | ::xml_schema::flags::base, c), container_(this), + use_c18_strategy_(this), force_(this), delta_t_(this), t_end_(this), @@ -1240,6 +1264,16 @@ void MetadataType::parse(::xsd::cxx::xml::dom::parser& p, } } + // use_c18_strategy + // + if (n.name() == "use_c18_strategy" && n.namespace_().empty()) { + if (!this->use_c18_strategy_) { + this->use_c18_strategy_.set( + use_c18_strategy_traits::create(i, f, this)); + continue; + } + } + // force // if (n.name() == "force" && n.namespace_().empty()) { @@ -1333,6 +1367,7 @@ MetadataType& MetadataType::operator=(const MetadataType& x) { if (this != &x) { static_cast< ::xml_schema::type&>(*this) = x; this->container_ = x.container_; + this->use_c18_strategy_ = x.use_c18_strategy_; this->force_ = x.force_; this->delta_t_ = x.delta_t_; this->t_end_ = x.t_end_; @@ -1346,6 +1381,35 @@ MetadataType& MetadataType::operator=(const MetadataType& x) { MetadataType::~MetadataType() {} +// StrategyType +// + +StrategyType::StrategyType() : ::xml_schema::type() {} + +StrategyType::StrategyType(const StrategyType& x, ::xml_schema::flags f, + ::xml_schema::container* c) + : ::xml_schema::type(x, f, c) {} + +StrategyType::StrategyType(const ::xercesc::DOMElement& e, + ::xml_schema::flags f, ::xml_schema::container* c) + : ::xml_schema::type(e, f, c) {} + +StrategyType::StrategyType(const ::xercesc::DOMAttr& a, ::xml_schema::flags f, + ::xml_schema::container* c) + : ::xml_schema::type(a, f, c) {} + +StrategyType::StrategyType(const ::std::string& s, + const ::xercesc::DOMElement* e, + ::xml_schema::flags f, ::xml_schema::container* c) + : ::xml_schema::type(s, e, f, c) {} + +StrategyType* StrategyType::_clone(::xml_schema::flags f, + ::xml_schema::container* c) const { + return new class StrategyType(*this, f, c); +} + +StrategyType::~StrategyType() {} + // CheckpointWrapperType // @@ -4139,6 +4203,15 @@ void operator<<(::xercesc::DOMElement& e, const MetadataType& i) { s << i.container(); } + // use_c18_strategy + // + if (i.use_c18_strategy()) { + ::xercesc::DOMElement& s( + ::xsd::cxx::xml::dom::create_element("use_c18_strategy", e)); + + s << *i.use_c18_strategy(); + } + // force // { @@ -4191,6 +4264,14 @@ void operator<<(::xercesc::DOMElement& e, const MetadataType& i) { } } +void operator<<(::xercesc::DOMElement& e, const StrategyType& i) { + e << static_cast(i); +} + +void operator<<(::xercesc::DOMAttr&, const StrategyType&) {} + +void operator<<(::xml_schema::list_stream&, const StrategyType&) {} + void operator<<(::xercesc::DOMElement& e, const CheckpointWrapperType& i) { e << static_cast(i); diff --git a/src/io/file/in/xml/input.hxx b/src/io/file/in/xml/input.hxx index c9b38a97..40e6c909 100644 --- a/src/io/file/in/xml/input.hxx +++ b/src/io/file/in/xml/input.hxx @@ -241,6 +241,7 @@ const XMLCh* const tree_node_key = ::xsd::cxx::tree::user_data_keys::node; // Forward declarations. // class MetadataType; +class StrategyType; class CheckpointWrapperType; class StatisticsType; class cuboidType; @@ -291,6 +292,22 @@ class MetadataType : public ::xml_schema::type { void container(::std::auto_ptr p); + // use_c18_strategy + // + typedef ::xml_schema::boolean use_c18_strategy_type; + typedef ::xsd::cxx::tree::optional + use_c18_strategy_optional; + typedef ::xsd::cxx::tree::traits + use_c18_strategy_traits; + + const use_c18_strategy_optional& use_c18_strategy() const; + + use_c18_strategy_optional& use_c18_strategy(); + + void use_c18_strategy(const use_c18_strategy_type& x); + + void use_c18_strategy(const use_c18_strategy_optional& x); + // force // typedef ::ForceType force_type; @@ -401,6 +418,7 @@ class MetadataType : public ::xml_schema::type { protected: ::xsd::cxx::tree::one container_; + use_c18_strategy_optional use_c18_strategy_; ::xsd::cxx::tree::one force_; ::xsd::cxx::tree::one delta_t_; ::xsd::cxx::tree::one t_end_; @@ -409,6 +427,30 @@ class MetadataType : public ::xml_schema::type { statistics_optional statistics_; }; +class StrategyType : public ::xml_schema::type { + public: + // Constructors. + // + StrategyType(); + + StrategyType(const ::xercesc::DOMElement& e, ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + StrategyType(const ::xercesc::DOMAttr& a, ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + StrategyType(const ::std::string& s, const ::xercesc::DOMElement* e, + ::xml_schema::flags f = 0, ::xml_schema::container* c = 0); + + StrategyType(const StrategyType& x, ::xml_schema::flags f = 0, + ::xml_schema::container* c = 0); + + virtual StrategyType* _clone(::xml_schema::flags f = 0, + ::xml_schema::container* c = 0) const; + + virtual ~StrategyType(); +}; + class CheckpointWrapperType : public ::xml_schema::type { public: // name @@ -2381,6 +2423,12 @@ void simulation_(::xercesc::DOMDocument& d, const ::simulation& x, void operator<<(::xercesc::DOMElement&, const MetadataType&); +void operator<<(::xercesc::DOMElement&, const StrategyType&); + +void operator<<(::xercesc::DOMAttr&, const StrategyType&); + +void operator<<(::xml_schema::list_stream&, const StrategyType&); + void operator<<(::xercesc::DOMElement&, const CheckpointWrapperType&); void operator<<(::xercesc::DOMElement&, const StatisticsType&); From e3b3713c5bd790c884e5466c806eeb572347b76b Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 30 Jan 2025 19:02:37 +0100 Subject: [PATCH 103/136] add test for C18 iterator --- tests/LinkedCellsContainerTest.cpp | 110 +++++++++++++++++++++++------ 1 file changed, 89 insertions(+), 21 deletions(-) diff --git a/tests/LinkedCellsContainerTest.cpp b/tests/LinkedCellsContainerTest.cpp index f1ce3154..50886375 100644 --- a/tests/LinkedCellsContainerTest.cpp +++ b/tests/LinkedCellsContainerTest.cpp @@ -2,6 +2,7 @@ #include +#include "defs/Generators/CuboidGenerator.h" #include "defs/Simulation.h" #include "defs/containers/LinkedCellsContainer.cpp" #include "defs/containers/LinkedCellsContainer.h" @@ -244,29 +245,24 @@ TEST(LinkedCellsContainer, singleIterator) { if total generated pair count is the same as in reference impl) */ TEST(LinkedCellsContainer, pairIterator) { - constexpr LinkedCellsConfig config = {.domain = {10, 10, 10}, - .cutoff_radius = 5, - .boundary_config = { - .x_high = LinkedCellsConfig::Outflow, - .x_low = LinkedCellsConfig::Outflow, - .y_high = LinkedCellsConfig::Outflow, - .y_low = LinkedCellsConfig::Outflow, - .z_high = LinkedCellsConfig::Outflow, - .z_low = LinkedCellsConfig::Outflow, - }}; + constexpr LinkedCellsConfig config = { + .domain = {10, 10, 10}, + .cutoff_radius = 5, + .boundary_config = { + .x_high = LinkedCellsConfig::Outflow, + .x_low = LinkedCellsConfig::Outflow, + .y_high = LinkedCellsConfig::Outflow, + .y_low = LinkedCellsConfig::Outflow, + .z_high = LinkedCellsConfig::Outflow, + .z_low = LinkedCellsConfig::Outflow, + }}; LinkedCellsContainer container(config); std::vector particles = { - createParticle(1, 1, 1), - createParticle(5, 1, 6), - createParticle(7, 7, 8), - createParticle(4, 3, 0), - createParticle(5, 0, 5), - createParticle(1, 5, 2), - createParticle(9, 6, 4), - createParticle(2, 1, 1), - createParticle(3, 0, 0), + createParticle(1, 1, 1), createParticle(5, 1, 6), createParticle(7, 7, 8), + createParticle(4, 3, 0), createParticle(5, 0, 5), createParticle(1, 5, 2), + createParticle(9, 6, 4), createParticle(2, 1, 1), createParticle(3, 0, 0), createParticle(0, 6, 1)}; container.addParticles(particles); @@ -295,13 +291,14 @@ TEST(LinkedCellsContainer, pairIterator) { const Particle& q) { count++; - for (auto & pair : pairs) { + for (auto& pair : pairs) { if ((pair[0]->getId() == p.getId() && pair[1]->getId() == q.getId()) || (pair[0]->getId() == q.getId() && pair[1]->getId() == p.getId())) return; } - FAIL() << "Pair Iterator produced an invalid pair " << p.getId() << " and " << q.getId(); + FAIL() << "Pair Iterator produced an invalid pair " << p.getId() << " and " + << q.getId(); }); EXPECT_EQ(count, pairs.size()) @@ -371,3 +368,74 @@ TEST(LinkedCellsContainer, haloIterator) { EXPECT_TRUE(p == p1 || p == p2 || p == p3 || !(p == p4)); }); } + +TEST(LinkedCellsContainer, C18Strategy) { + LinkedCellsConfig config = {.domain = {20, 20, 20}, + .cutoff_radius = 3, + .boundary_config = { + .x_high = LinkedCellsConfig::Outflow, + .x_low = LinkedCellsConfig::Outflow, + .y_high = LinkedCellsConfig::Outflow, + .y_low = LinkedCellsConfig::Outflow, + .z_high = LinkedCellsConfig::Outflow, + .z_low = LinkedCellsConfig::Outflow, + }}; + constexpr double delta_t = 0.001; + LinkedCellsContainer container(config); + std::vector particles; + CuboidGenerator cg({0, 0, 0}, {3, 3, 3}, 1.1225, 1, {0.2, 0.2, 0}, 0.1, 1.0, + 1.0, 1, false); + cg.generate(particles); + container.addParticles(particles); + std::vector> forces; + forces.push_back(std::make_unique()); + + container.imposeInvariant(); + + container.computeInteractiveForcesC18(forces); + + LinkedCellsConfig config2 = {.domain = {20, 20, 20}, + .cutoff_radius = 3, + .boundary_config = { + .x_high = LinkedCellsConfig::Outflow, + .x_low = LinkedCellsConfig::Outflow, + .y_high = LinkedCellsConfig::Outflow, + .y_low = LinkedCellsConfig::Outflow, + .z_high = LinkedCellsConfig::Outflow, + .z_low = LinkedCellsConfig::Outflow, + }}; + + std::vector> forces2; + forces2.push_back(std::make_unique()); + LinkedCellsContainer container2(config2); + std::vector expected; + cg.generate(expected); + container2.addParticles(expected); + container2.imposeInvariant(); + + container2.pairIterator([&forces2](Particle& p, Particle& q) { + dvec3 f = {0, 0, 0}; + for (const auto& force : forces2) { + f = f + force->directionalForce(p, q); + } + // InfoVec("In PI: ", f); + p.addF(f); + q.subF(f); + }); + + for (int j = 0; j < particles.size(); j++) { + // DVEC3_NEAR(container.getParticlesObjects()[j].getX(), + // container2.getParticlesObjects()[j].getX(), + // "Position not equal C18 scheme"); + InfoVec("F: ", container.getParticlesObjects()[j].getF()); + InfoVec("F: ", container.getParticlesObjects()[j].getF()); + DVEC3_NEAR(container.getParticlesObjects()[j].getF(), + container2.getParticlesObjects()[j].getF(), "F not equal C18"); + // DVEC3_NEAR(particles[j].getV(), expected[j].getV(), + // "Velocity not equal C18 "); + // InfoVec("F : ", particles[j].getF()); + // InfoVec("F : ", expected[j].getF()); + // DVEC3_NEAR(particles[j].getF(), expected[j].getF(), "Forces not equal + // C18"); + } +} \ No newline at end of file From fc71292eac18b7f7ffa53bcaf61fcb8605677a40 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 30 Jan 2025 19:04:16 +0100 Subject: [PATCH 104/136] more accurate test --- tests/LinkedCellsContainerTest.cpp | 14 +++----------- 1 file changed, 3 insertions(+), 11 deletions(-) diff --git a/tests/LinkedCellsContainerTest.cpp b/tests/LinkedCellsContainerTest.cpp index 50886375..0e58af41 100644 --- a/tests/LinkedCellsContainerTest.cpp +++ b/tests/LinkedCellsContainerTest.cpp @@ -424,18 +424,10 @@ TEST(LinkedCellsContainer, C18Strategy) { }); for (int j = 0; j < particles.size(); j++) { - // DVEC3_NEAR(container.getParticlesObjects()[j].getX(), - // container2.getParticlesObjects()[j].getX(), - // "Position not equal C18 scheme"); - InfoVec("F: ", container.getParticlesObjects()[j].getF()); InfoVec("F: ", container.getParticlesObjects()[j].getF()); + InfoVec("F: ", container2.getParticlesObjects()[j].getF()); DVEC3_NEAR(container.getParticlesObjects()[j].getF(), - container2.getParticlesObjects()[j].getF(), "F not equal C18"); - // DVEC3_NEAR(particles[j].getV(), expected[j].getV(), - // "Velocity not equal C18 "); - // InfoVec("F : ", particles[j].getF()); - // InfoVec("F : ", expected[j].getF()); - // DVEC3_NEAR(particles[j].getF(), expected[j].getF(), "Forces not equal - // C18"); + container2.getParticlesObjects()[j].getF(), "F not equal C18", + 10e-13); } } \ No newline at end of file From d2404c130a8a191e660cd77d26fd15e915a5927d Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 30 Jan 2025 19:09:03 +0100 Subject: [PATCH 105/136] add Force Buffer test --- input/checkpoint_membrane_test.xml | 400 ++++++++++++++--------------- tests/LinkedCellsContainerTest.cpp | 49 ++++ 2 files changed, 249 insertions(+), 200 deletions(-) diff --git a/input/checkpoint_membrane_test.xml b/input/checkpoint_membrane_test.xml index e5168a88..c7525f3a 100644 --- a/input/checkpoint_membrane_test.xml +++ b/input/checkpoint_membrane_test.xml @@ -238,7 +238,7 @@ 15 - 34.800000000000004 + 34.799999999999997 1.5 @@ -602,7 +602,7 @@ 15 - 65.600000000000009 + 65.599999999999994 1.5 @@ -1746,7 +1746,7 @@ 17.199999999999999 - 34.800000000000004 + 34.799999999999997 1.5 @@ -1798,7 +1798,7 @@ 19.399999999999999 - 34.800000000000004 + 34.799999999999997 1.5 @@ -2500,7 +2500,7 @@ 17.199999999999999 - 65.600000000000009 + 65.599999999999994 1.5 @@ -2552,7 +2552,7 @@ 19.399999999999999 - 65.600000000000009 + 65.599999999999994 1.5 @@ -4346,7 +4346,7 @@ 21.600000000000001 - 34.800000000000004 + 34.799999999999997 1.5 @@ -4398,7 +4398,7 @@ 23.800000000000001 - 34.800000000000004 + 34.799999999999997 1.5 @@ -5100,7 +5100,7 @@ 21.600000000000001 - 65.600000000000009 + 65.599999999999994 1.5 @@ -5152,7 +5152,7 @@ 23.800000000000001 - 65.600000000000009 + 65.599999999999994 1.5 @@ -6738,7 +6738,7 @@ 26 - 34.800000000000004 + 34.799999999999997 1.5 @@ -7102,7 +7102,7 @@ 26 - 65.600000000000009 + 65.599999999999994 1.5 @@ -8246,7 +8246,7 @@ 28.200000000000003 - 34.800000000000004 + 34.799999999999997 1.5 @@ -8298,7 +8298,7 @@ 30.400000000000002 - 34.800000000000004 + 34.799999999999997 1.5 @@ -9000,7 +9000,7 @@ 28.200000000000003 - 65.600000000000009 + 65.599999999999994 1.5 @@ -9052,7 +9052,7 @@ 30.400000000000002 - 65.600000000000009 + 65.599999999999994 1.5 @@ -10429,7 +10429,7 @@ - 34.800000000000004 + 34.799999999999997 15 1.5 @@ -10507,7 +10507,7 @@ - 34.800000000000004 + 34.799999999999997 17.199999999999999 1.5 @@ -10533,7 +10533,7 @@ - 34.800000000000004 + 34.799999999999997 19.399999999999999 1.5 @@ -10611,7 +10611,7 @@ - 34.800000000000004 + 34.799999999999997 21.600000000000001 1.5 @@ -10637,7 +10637,7 @@ - 34.800000000000004 + 34.799999999999997 23.800000000000001 1.5 @@ -10689,7 +10689,7 @@ - 34.800000000000004 + 34.799999999999997 26 1.5 @@ -10767,7 +10767,7 @@ - 34.800000000000004 + 34.799999999999997 28.200000000000003 1.5 @@ -10793,7 +10793,7 @@ - 34.800000000000004 + 34.799999999999997 30.400000000000002 1.5 @@ -10846,7 +10846,7 @@ 32.600000000000001 - 34.800000000000004 + 34.799999999999997 1.5 @@ -10871,7 +10871,7 @@ - 34.800000000000004 + 34.799999999999997 32.600000000000001 1.5 @@ -10897,8 +10897,8 @@ - 34.800000000000004 - 34.800000000000004 + 34.799999999999997 + 34.799999999999997 1.5 @@ -10975,7 +10975,7 @@ - 34.800000000000004 + 34.799999999999997 37 1.5 @@ -11001,7 +11001,7 @@ - 34.800000000000004 + 34.799999999999997 39.200000000000003 1.5 @@ -11079,7 +11079,7 @@ - 34.800000000000004 + 34.799999999999997 41.400000000000006 1.5 @@ -11105,7 +11105,7 @@ - 34.800000000000004 + 34.799999999999997 43.600000000000001 1.5 @@ -11157,7 +11157,7 @@ - 34.800000000000004 + 34.799999999999997 45.800000000000004 1.5 @@ -11235,7 +11235,7 @@ - 34.800000000000004 + 34.799999999999997 48 1.5 @@ -11261,7 +11261,7 @@ - 34.800000000000004 + 34.799999999999997 50.200000000000003 1.5 @@ -11339,7 +11339,7 @@ - 34.800000000000004 + 34.799999999999997 52.400000000000006 1.5 @@ -11365,7 +11365,7 @@ - 34.800000000000004 + 34.799999999999997 54.600000000000001 1.5 @@ -11443,7 +11443,7 @@ - 34.800000000000004 + 34.799999999999997 56.800000000000004 1.5 @@ -11469,7 +11469,7 @@ - 34.800000000000004 + 34.799999999999997 59 1.5 @@ -11547,7 +11547,7 @@ - 34.800000000000004 + 34.799999999999997 61.200000000000003 1.5 @@ -11573,7 +11573,7 @@ - 34.800000000000004 + 34.799999999999997 63.400000000000006 1.5 @@ -11600,7 +11600,7 @@ 32.600000000000001 - 65.600000000000009 + 65.599999999999994 1.5 @@ -11651,8 +11651,8 @@ - 34.800000000000004 - 65.600000000000009 + 34.799999999999997 + 65.599999999999994 1.5 @@ -11677,7 +11677,7 @@ - 34.800000000000004 + 34.799999999999997 67.800000000000011 1.5 @@ -11729,7 +11729,7 @@ - 34.800000000000004 + 34.799999999999997 70 1.5 @@ -11807,7 +11807,7 @@ - 34.800000000000004 + 34.799999999999997 72.200000000000003 1.5 @@ -11833,7 +11833,7 @@ - 34.800000000000004 + 34.799999999999997 74.400000000000006 1.5 @@ -11911,7 +11911,7 @@ - 34.800000000000004 + 34.799999999999997 76.600000000000009 1.5 @@ -11937,7 +11937,7 @@ - 34.800000000000004 + 34.799999999999997 78.800000000000011 1.5 @@ -12015,7 +12015,7 @@ - 34.800000000000004 + 34.799999999999997 81 1.5 @@ -12041,7 +12041,7 @@ - 34.800000000000004 + 34.799999999999997 83.200000000000003 1.5 @@ -12119,7 +12119,7 @@ - 34.800000000000004 + 34.799999999999997 85.400000000000006 1.5 @@ -12145,7 +12145,7 @@ - 34.800000000000004 + 34.799999999999997 87.600000000000009 1.5 @@ -12197,7 +12197,7 @@ - 34.800000000000004 + 34.799999999999997 89.800000000000011 1.5 @@ -12275,7 +12275,7 @@ - 34.800000000000004 + 34.799999999999997 92 1.5 @@ -12301,7 +12301,7 @@ - 34.800000000000004 + 34.799999999999997 94.200000000000003 1.5 @@ -12379,7 +12379,7 @@ - 34.800000000000004 + 34.799999999999997 96.400000000000006 1.5 @@ -12405,7 +12405,7 @@ - 34.800000000000004 + 34.799999999999997 98.600000000000009 1.5 @@ -12483,7 +12483,7 @@ - 34.800000000000004 + 34.799999999999997 100.800000000000011 1.5 @@ -12509,7 +12509,7 @@ - 34.800000000000004 + 34.799999999999997 103 1.5 @@ -12587,7 +12587,7 @@ - 34.800000000000004 + 34.799999999999997 105.200000000000003 1.5 @@ -12613,7 +12613,7 @@ - 34.800000000000004 + 34.799999999999997 107.400000000000006 1.5 @@ -12691,7 +12691,7 @@ - 34.800000000000004 + 34.799999999999997 109.600000000000009 1.5 @@ -12717,7 +12717,7 @@ - 34.800000000000004 + 34.799999999999997 111.800000000000011 1.5 @@ -12769,7 +12769,7 @@ - 34.800000000000004 + 34.799999999999997 114.000000000000014 1.5 @@ -12847,7 +12847,7 @@ - 34.800000000000004 + 34.799999999999997 116.200000000000003 1.5 @@ -12873,7 +12873,7 @@ - 34.800000000000004 + 34.799999999999997 118.400000000000006 1.5 @@ -12951,7 +12951,7 @@ - 34.800000000000004 + 34.799999999999997 120.600000000000009 1.5 @@ -12977,7 +12977,7 @@ - 34.800000000000004 + 34.799999999999997 122.800000000000011 1.5 @@ -13446,7 +13446,7 @@ 37 - 34.800000000000004 + 34.799999999999997 1.5 @@ -13498,7 +13498,7 @@ 39.200000000000003 - 34.800000000000004 + 34.799999999999997 1.5 @@ -14200,7 +14200,7 @@ 37 - 65.600000000000009 + 65.599999999999994 1.5 @@ -14252,7 +14252,7 @@ 39.200000000000003 - 65.600000000000009 + 65.599999999999994 1.5 @@ -16046,7 +16046,7 @@ 41.400000000000006 - 34.800000000000004 + 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52.400000000000006 - 65.600000000000009 + 65.599999999999994 1.5 @@ -23352,7 +23352,7 @@ 54.600000000000001 - 65.600000000000009 + 65.599999999999994 1.5 @@ -25146,7 +25146,7 @@ 56.800000000000004 - 34.800000000000004 + 34.799999999999997 1.5 @@ -25198,7 +25198,7 @@ 59 - 34.800000000000004 + 34.799999999999997 1.5 @@ -25900,7 +25900,7 @@ 56.800000000000004 - 65.600000000000009 + 65.599999999999994 1.5 @@ -25952,7 +25952,7 @@ 59 - 65.600000000000009 + 65.599999999999994 1.5 @@ -27746,7 +27746,7 @@ 61.200000000000003 - 34.800000000000004 + 34.799999999999997 1.5 @@ -27798,7 +27798,7 @@ 63.400000000000006 - 34.800000000000004 + 34.799999999999997 1.5 @@ -28500,7 +28500,7 @@ 61.200000000000003 - 65.600000000000009 + 65.599999999999994 1.5 @@ -28552,7 +28552,7 @@ 63.400000000000006 - 65.600000000000009 + 65.599999999999994 1.5 @@ -29903,7 +29903,7 @@ - 65.600000000000009 + 65.599999999999994 15 1.5 @@ -29955,7 +29955,7 @@ - 65.600000000000009 + 65.599999999999994 17.199999999999999 1.5 @@ 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65.600000000000009 + 65.599999999999994 41.400000000000006 1.5 @@ -30553,7 +30553,7 @@ - 65.600000000000009 + 65.599999999999994 43.600000000000001 1.5 @@ -30631,7 +30631,7 @@ - 65.600000000000009 + 65.599999999999994 45.800000000000004 1.5 @@ -30683,7 +30683,7 @@ - 65.600000000000009 + 65.599999999999994 48 1.5 @@ -30709,7 +30709,7 @@ - 65.600000000000009 + 65.599999999999994 50.200000000000003 1.5 @@ -30787,7 +30787,7 @@ - 65.600000000000009 + 65.599999999999994 52.400000000000006 1.5 @@ -30813,7 +30813,7 @@ - 65.600000000000009 + 65.599999999999994 54.600000000000001 1.5 @@ -30891,7 +30891,7 @@ - 65.600000000000009 + 65.599999999999994 56.800000000000004 1.5 @@ -30917,7 +30917,7 @@ - 65.600000000000009 + 65.599999999999994 59 1.5 @@ -30995,7 +30995,7 @@ - 65.600000000000009 + 65.599999999999994 61.200000000000003 1.5 @@ -31021,7 +31021,7 @@ - 65.600000000000009 + 65.599999999999994 63.400000000000006 1.5 @@ -31099,8 +31099,8 @@ - 65.600000000000009 - 65.600000000000009 + 65.599999999999994 + 65.599999999999994 1.5 @@ -31125,7 +31125,7 @@ - 65.600000000000009 + 65.599999999999994 67.800000000000011 1.5 @@ -31152,7 +31152,7 @@ 67.800000000000011 - 65.600000000000009 + 65.599999999999994 1.5 @@ -31203,7 +31203,7 @@ - 65.600000000000009 + 65.599999999999994 70 1.5 @@ -31255,7 +31255,7 @@ - 65.600000000000009 + 65.599999999999994 72.200000000000003 1.5 @@ -31281,7 +31281,7 @@ - 65.600000000000009 + 65.599999999999994 74.400000000000006 1.5 @@ -31359,7 +31359,7 @@ - 65.600000000000009 + 65.599999999999994 76.600000000000009 1.5 @@ -31385,7 +31385,7 @@ - 65.600000000000009 + 65.599999999999994 78.800000000000011 1.5 @@ -31463,7 +31463,7 @@ - 65.600000000000009 + 65.599999999999994 81 1.5 @@ -31489,7 +31489,7 @@ - 65.600000000000009 + 65.599999999999994 83.200000000000003 1.5 @@ -31567,7 +31567,7 @@ - 65.600000000000009 + 65.599999999999994 85.400000000000006 1.5 @@ -31593,7 +31593,7 @@ - 65.600000000000009 + 65.599999999999994 87.600000000000009 1.5 @@ -31671,7 +31671,7 @@ - 65.600000000000009 + 65.599999999999994 89.800000000000011 1.5 @@ -31723,7 +31723,7 @@ - 65.600000000000009 + 65.599999999999994 92 1.5 @@ -31749,7 +31749,7 @@ - 65.600000000000009 + 65.599999999999994 94.200000000000003 1.5 @@ -31827,7 +31827,7 @@ - 65.600000000000009 + 65.599999999999994 96.400000000000006 1.5 @@ -31853,7 +31853,7 @@ - 65.600000000000009 + 65.599999999999994 98.600000000000009 1.5 @@ -31931,7 +31931,7 @@ - 65.600000000000009 + 65.599999999999994 100.800000000000011 1.5 @@ -31957,7 +31957,7 @@ - 65.600000000000009 + 65.599999999999994 103 1.5 @@ -32035,7 +32035,7 @@ - 65.600000000000009 + 65.599999999999994 105.200000000000003 1.5 @@ -32061,7 +32061,7 @@ - 65.600000000000009 + 65.599999999999994 107.400000000000006 1.5 @@ -32139,7 +32139,7 @@ - 65.600000000000009 + 65.599999999999994 109.600000000000009 1.5 @@ -32165,7 +32165,7 @@ - 65.600000000000009 + 65.599999999999994 111.800000000000011 1.5 @@ -32243,7 +32243,7 @@ - 65.600000000000009 + 65.599999999999994 114.000000000000014 1.5 @@ -32295,7 +32295,7 @@ - 65.600000000000009 + 65.599999999999994 116.200000000000003 1.5 @@ -32321,7 +32321,7 @@ - 65.600000000000009 + 65.599999999999994 118.400000000000006 1.5 @@ -32399,7 +32399,7 @@ - 65.600000000000009 + 65.599999999999994 120.600000000000009 1.5 @@ -32425,7 +32425,7 @@ - 65.600000000000009 + 65.599999999999994 122.800000000000011 1.5 @@ -32738,7 +32738,7 @@ 70 - 34.800000000000004 + 34.799999999999997 1.5 @@ -33102,7 +33102,7 @@ 70 - 65.600000000000009 + 65.599999999999994 1.5 @@ -34246,7 +34246,7 @@ 72.200000000000003 - 34.800000000000004 + 34.799999999999997 1.5 @@ -34298,7 +34298,7 @@ 74.400000000000006 - 34.800000000000004 + 34.799999999999997 1.5 @@ -35000,7 +35000,7 @@ 72.200000000000003 - 65.600000000000009 + 65.599999999999994 1.5 @@ -35052,7 +35052,7 @@ 74.400000000000006 - 65.600000000000009 + 65.599999999999994 1.5 @@ -36846,7 +36846,7 @@ 76.600000000000009 - 34.800000000000004 + 34.799999999999997 1.5 @@ -36898,7 +36898,7 @@ 78.800000000000011 - 34.800000000000004 + 34.799999999999997 1.5 @@ -37600,7 +37600,7 @@ 76.600000000000009 - 65.600000000000009 + 65.599999999999994 1.5 @@ -37652,7 +37652,7 @@ 78.800000000000011 - 65.600000000000009 + 65.599999999999994 1.5 @@ -39446,7 +39446,7 @@ 81 - 34.800000000000004 + 34.799999999999997 1.5 @@ -39498,7 +39498,7 @@ 83.200000000000003 - 34.800000000000004 + 34.799999999999997 1.5 @@ -40200,7 +40200,7 @@ 81 - 65.600000000000009 + 65.599999999999994 1.5 @@ -40252,7 +40252,7 @@ 83.200000000000003 - 65.600000000000009 + 65.599999999999994 1.5 @@ -42046,7 +42046,7 @@ 85.400000000000006 - 34.800000000000004 + 34.799999999999997 1.5 @@ -42098,7 +42098,7 @@ 87.600000000000009 - 34.800000000000004 + 34.799999999999997 1.5 @@ -42800,7 +42800,7 @@ 85.400000000000006 - 65.600000000000009 + 65.599999999999994 1.5 @@ -42852,7 +42852,7 @@ 87.600000000000009 - 65.600000000000009 + 65.599999999999994 1.5 @@ -44438,7 +44438,7 @@ 89.800000000000011 - 34.800000000000004 + 34.799999999999997 1.5 @@ -44802,7 +44802,7 @@ 89.800000000000011 - 65.600000000000009 + 65.599999999999994 1.5 @@ -45946,7 +45946,7 @@ 92 - 34.800000000000004 + 34.799999999999997 1.5 @@ -45998,7 +45998,7 @@ 94.200000000000003 - 34.800000000000004 + 34.799999999999997 1.5 @@ -46700,7 +46700,7 @@ 92 - 65.600000000000009 + 65.599999999999994 1.5 @@ -46752,7 +46752,7 @@ 94.200000000000003 - 65.600000000000009 + 65.599999999999994 1.5 @@ -48546,7 +48546,7 @@ 96.400000000000006 - 34.800000000000004 + 34.799999999999997 1.5 @@ -48598,7 +48598,7 @@ 98.600000000000009 - 34.800000000000004 + 34.799999999999997 1.5 @@ -49300,7 +49300,7 @@ 96.400000000000006 - 65.600000000000009 + 65.599999999999994 1.5 @@ -49352,7 +49352,7 @@ 98.600000000000009 - 65.600000000000009 + 65.599999999999994 1.5 @@ -51146,7 +51146,7 @@ 100.800000000000011 - 34.800000000000004 + 34.799999999999997 1.5 @@ -51198,7 +51198,7 @@ 103 - 34.800000000000004 + 34.799999999999997 1.5 @@ -51900,7 +51900,7 @@ 100.800000000000011 - 65.600000000000009 + 65.599999999999994 1.5 @@ -51952,7 +51952,7 @@ 103 - 65.600000000000009 + 65.599999999999994 1.5 @@ -53746,7 +53746,7 @@ 105.200000000000003 - 34.800000000000004 + 34.799999999999997 1.5 @@ -53798,7 +53798,7 @@ 107.400000000000006 - 34.800000000000004 + 34.799999999999997 1.5 @@ -54500,7 +54500,7 @@ 105.200000000000003 - 65.600000000000009 + 65.599999999999994 1.5 @@ -54552,7 +54552,7 @@ 107.400000000000006 - 65.600000000000009 + 65.599999999999994 1.5 @@ -56346,7 +56346,7 @@ 109.600000000000009 - 34.800000000000004 + 34.799999999999997 1.5 @@ -56398,7 +56398,7 @@ 111.800000000000011 - 34.800000000000004 + 34.799999999999997 1.5 @@ -57100,7 +57100,7 @@ 109.600000000000009 - 65.600000000000009 + 65.599999999999994 1.5 @@ -57152,7 +57152,7 @@ 111.800000000000011 - 65.600000000000009 + 65.599999999999994 1.5 @@ -58738,7 +58738,7 @@ 114.000000000000014 - 34.800000000000004 + 34.799999999999997 1.5 @@ -59102,7 +59102,7 @@ 114.000000000000014 - 65.600000000000009 + 65.599999999999994 1.5 @@ -60246,7 +60246,7 @@ 116.200000000000003 - 34.800000000000004 + 34.799999999999997 1.5 @@ -60298,7 +60298,7 @@ 118.400000000000006 - 34.800000000000004 + 34.799999999999997 1.5 @@ -61000,7 +61000,7 @@ 116.200000000000003 - 65.600000000000009 + 65.599999999999994 1.5 @@ -61052,7 +61052,7 @@ 118.400000000000006 - 65.600000000000009 + 65.599999999999994 1.5 @@ -62846,7 +62846,7 @@ 120.600000000000009 - 34.800000000000004 + 34.799999999999997 1.5 @@ -62898,7 +62898,7 @@ 122.800000000000011 - 34.800000000000004 + 34.799999999999997 1.5 @@ -63600,7 +63600,7 @@ 120.600000000000009 - 65.600000000000009 + 65.599999999999994 1.5 @@ -63652,7 +63652,7 @@ 122.800000000000011 - 65.600000000000009 + 65.599999999999994 1.5 diff --git a/tests/LinkedCellsContainerTest.cpp b/tests/LinkedCellsContainerTest.cpp index 0e58af41..ac5f1c3d 100644 --- a/tests/LinkedCellsContainerTest.cpp +++ b/tests/LinkedCellsContainerTest.cpp @@ -423,6 +423,55 @@ TEST(LinkedCellsContainer, C18Strategy) { q.subF(f); }); + for (int j = 0; j < particles.size(); j++) { + InfoVec("F: ", container.getParticlesObjects()[j].getF()); + InfoVec("F: ", container2.getParticlesObjects()[j].getF()); + DVEC3_NEAR(container.getParticlesObjects()[j].getF(), + container2.getParticlesObjects()[j].getF(), "F not equal C18", + 10e-13); + } +} + +TEST(LinkedCellsContainer, ForceBufferIteration) { + LinkedCellsConfig config = {.domain = {20, 20, 20}, + .cutoff_radius = 3, + .boundary_config = { + .x_high = LinkedCellsConfig::Outflow, + .x_low = LinkedCellsConfig::Outflow, + .y_high = LinkedCellsConfig::Outflow, + .y_low = LinkedCellsConfig::Outflow, + .z_high = LinkedCellsConfig::Outflow, + .z_low = LinkedCellsConfig::Outflow, + }}; + constexpr double delta_t = 0.001; + LinkedCellsContainer container(config); + std::vector particles; + CuboidGenerator cg({0, 0, 0}, {3, 3, 3}, 1.1225, 1, {0.2, 0.2, 0}, 0.1, 1.0, + 1.0, 1, false); + cg.generate(particles); + container.addParticles(particles); + std::vector> forces; + forces.push_back(std::make_unique()); + + container.imposeInvariant(); + + container.computeInteractiveForcesForceBuffer(forces); + + LinkedCellsContainer container2(config); + std::vector expected; + cg.generate(expected); + container2.addParticles(expected); + + container2.pairIterator([&forces](Particle& p, Particle& q) { + dvec3 f = {0, 0, 0}; + for (const auto& force : forces) { + f = f + force->directionalForce(p, q); + } + // InfoVec("In PI: ", f); + p.addF(f); + q.subF(f); + }); + for (int j = 0; j < particles.size(); j++) { InfoVec("F: ", container.getParticlesObjects()[j].getF()); InfoVec("F: ", container2.getParticlesObjects()[j].getF()); From 074540a326875008f6d88ab8bdab239dcfdf46da Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 30 Jan 2025 19:34:25 +0100 Subject: [PATCH 106/136] fix tests --- tests/LinkedCellsContainerTest.cpp | 47 +++++++++++++++++------------- 1 file changed, 27 insertions(+), 20 deletions(-) diff --git a/tests/LinkedCellsContainerTest.cpp b/tests/LinkedCellsContainerTest.cpp index ac5f1c3d..903dd97d 100644 --- a/tests/LinkedCellsContainerTest.cpp +++ b/tests/LinkedCellsContainerTest.cpp @@ -10,7 +10,7 @@ #include "defs/types.h" #include "testUtil.h" -/* +/** * @brief small helper function to create particles * @param x x coordinate of particle * @param y y coordinate of particle @@ -21,7 +21,7 @@ Particle createParticle(double x, double y, double z) { return Particle({x, y, z}, {0, 0, 0}, 1, 1, 1); } -/* +/** * Container creates the right amount of cells and correct cell dimensions */ TEST(LinkedCellsContainer, constructor) { @@ -47,7 +47,7 @@ TEST(LinkedCellsContainer, constructor) { EXPECT_NEAR(container.getCellDim()[2], 3, 1e-5) << "Z dim wrong."; } -/* +/** * .isBoundary(...) is correct for some examples */ TEST(LinkedCellsContainer, isBoudary) { @@ -79,7 +79,7 @@ TEST(LinkedCellsContainer, isBoudary) { EXPECT_FALSE(container.isBoundary(49)); } -/* +/** * .isHalo(...) is correct for some examples */ TEST(LinkedCellsContainer, isHalo) { @@ -112,7 +112,7 @@ TEST(LinkedCellsContainer, isHalo) { EXPECT_FALSE(container.isHalo(31)); } -/* +/** * .cellIndexToCoord(...) works for some examples * .cellCoordToIndex(...) works for some exmaples * .isValidCellCoordinate(...) works for some examples @@ -162,7 +162,7 @@ TEST(LinkedCellsContainer, << ".isValidCellCoordinate(...) produced wrong result"; } -/* +/** * if new container, then container.size() == 0 * .addParticle(...) increments .size() * .removeParticle(...) decrements .size() @@ -196,7 +196,7 @@ TEST(LinkedCellsContainer, Size_addParticle_and_removeParticle) { << ".removeParticle() did not decrease .size() by 1."; } -/* +/** * .singleIterator() iterates over all particles */ TEST(LinkedCellsContainer, singleIterator) { @@ -224,26 +224,30 @@ TEST(LinkedCellsContainer, singleIterator) { EXPECT_EQ(container.size(), 3) << "container particle count not matching after adding 3 particles."; - std::vector vec = {}; - container.singleIterator([&vec](Particle& p) { vec.push_back(p); }); + std::vector vec = {}; + container.singleIterator( + [&vec](const Particle& p) { vec.push_back(p.getId()); }); EXPECT_EQ(vec.size(), 3) << "Single iterator traversed less particles than in the container."; - EXPECT_TRUE(vec[0] == p1 || vec[1] == p1 || vec[2] == p1) + EXPECT_TRUE(vec[0] == p1.getId() || vec[1] == p1.getId() || + vec[2] == p1.getId()) << "Particle was not iterated over."; - EXPECT_TRUE(vec[0] == p2 || vec[1] == p2 || vec[2] == p2) + EXPECT_TRUE(vec[0] == p2.getId() || vec[1] == p2.getId() || + vec[2] == p2.getId()) << "Particle was not iterated over."; - EXPECT_TRUE(vec[0] == p3 || vec[1] == p3 || vec[2] == p3) + EXPECT_TRUE(vec[0] == p3.getId() || vec[1] == p3.getId() || + vec[2] == p3.getId()) << "Particle was not iterated over."; } -/* - Test pairIterator by running the O(n^2) algorithm and checking if - the count of pairs and the pairs themselves match - Note: does not test if all pairs produces are distinct (only matters - if total generated pair count is the same as in reference impl) -*/ +/** + * Test pairIterator by running the O(n^2) algorithm and checking if + * the count of pairs and the pairs themselves match + * Note: does not test if all pairs produces are distinct (only matters + * if total generated pair count is the same as in reference impl) + */ TEST(LinkedCellsContainer, pairIterator) { constexpr LinkedCellsConfig config = { .domain = {10, 10, 10}, @@ -337,8 +341,8 @@ TEST(LinkedCellsContainer, boundaryIterator) { }); } -/* - * haloIterator(...) goes over all particles in halo +/** + * @brief haloIterator(...) goes over all particles in halo */ TEST(LinkedCellsContainer, haloIterator) { LinkedCellsConfig config = {.domain = {10, 10, 10}, @@ -369,6 +373,9 @@ TEST(LinkedCellsContainer, haloIterator) { }); } +/** + * @brief Tests if the C18 strategy is equal + */ TEST(LinkedCellsContainer, C18Strategy) { LinkedCellsConfig config = {.domain = {20, 20, 20}, .cutoff_radius = 3, From 71d6516de14873eace908fe00e534c436ae13b84 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 30 Jan 2025 19:45:20 +0100 Subject: [PATCH 107/136] all tests passing, sort had to be reintroduced --- tests/CheckpointTest.cpp | 18 +++++++++++++++++- 1 file changed, 17 insertions(+), 1 deletion(-) diff --git a/tests/CheckpointTest.cpp b/tests/CheckpointTest.cpp index 209802b1..fd94ec49 100644 --- a/tests/CheckpointTest.cpp +++ b/tests/CheckpointTest.cpp @@ -63,8 +63,16 @@ TEST(Checkpoint, cuboid) { Arguments arguments1; std::vector particles1; XmlReader::read(particles1, name1, arguments1); - ASSERT_EQ(particles.size(), particles1.size()); + // Sort to fix cells_ ordering by container + std::sort( + particles.begin(), particles.end(), + [](const Particle& a, const Particle& b) { return a.getX() < b.getX(); }); + std::sort( + particles1.begin(), particles1.end(), + [](const Particle& a, const Particle& b) { return a.getX() < b.getX(); }); + ; + for (size_t i = 0; i < particles.size(); ++i) { ASSERT_EQ_VEC3(particles[i].getX(), particles1[i].getX(), "Vectors not equal at index " + std::to_string(i)); @@ -121,6 +129,14 @@ TEST(Checkpoint, membrane) { particles1[i].getNeighbours().size()); } + std::sort( + particles.begin(), particles.end(), + [](const Particle& a, const Particle& b) { return a.getX() < b.getX(); }); + std::sort( + particles1.begin(), particles1.end(), + [](const Particle& a, const Particle& b) { return a.getX() < b.getX(); }); + ; + for (size_t i = 0; i < particles.size(); ++i) { ASSERT_EQ_VEC3(particles[i].getX(), particles1[i].getX(), "Vectors not equal at index " + std::to_string(i)); From befd74f6684cbfe03bf5d7fc1340c3fc36977210 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 30 Jan 2025 20:12:11 +0100 Subject: [PATCH 108/136] refactor thermostat to use correct dimensions, make private --- src/MolSim.cpp | 2 +- src/defs/Simulation.h | 1 + src/defs/Thermostat.cpp | 40 ++++++++++++++++++++------------------ src/defs/Thermostat.h | 26 +++++++++++++++---------- tests/ThermostatTest.cpp | 42 +++++++++++++++++++--------------------- 5 files changed, 59 insertions(+), 52 deletions(-) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 5752bd5f..95397f4c 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -160,7 +160,7 @@ int main(const int argc, char* argv[]) { verlet_integrator.step(*container); if (arguments.use_thermostat) { - if (iteration % thermostat->n_thermostat == 0 && iteration > 0) { + if (iteration % thermostat->getNThermostat() == 0 && iteration > 0) { thermostat->setTemperature(*container); } } diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index 9e54f1b0..48a28ac7 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -86,6 +86,7 @@ struct ThermostatConfig { int n_thermostat{}; bool use_relative{}; bool use_thermal_motion{}; + bool two_d{}; }; struct StatisticsConfig { diff --git a/src/defs/Thermostat.cpp b/src/defs/Thermostat.cpp index 5f2dd2ad..16f578f9 100644 --- a/src/defs/Thermostat.cpp +++ b/src/defs/Thermostat.cpp @@ -9,20 +9,19 @@ #include "utils/ArrayUtils.h" Thermostat::Thermostat(const ThermostatConfig &config) { - this->t_init = config.t_init; - this->t_target = config.t_target; - this->delta_temp = config.delta_t; - this->n_thermostat = config.n_thermostat; - this->use_relative = config.use_relative; - this->use_thermal_motion = config.use_thermal_motion; + this->t_init_ = config.t_init; + this->t_target_ = config.t_target; + this->delta_temp_ = config.delta_t; + this->n_thermostat_ = config.n_thermostat; + this->use_relative_ = config.use_relative; + this->use_thermal_motion_ = config.use_thermal_motion; + this->dimension_ = config.two_d ? 2 : 3; } -double Thermostat::getTemperature(ParticleContainer &particle_container) { - constexpr double dimension = 2; // TODO: make global so its 3D -> we did - // indeed not but should this Assignment +double Thermostat::getTemperature(ParticleContainer &particle_container) const { const auto e_kin = particle_container.getKineticEnergy(); return (2 * e_kin) / - (dimension * + (dimension_ * static_cast(particle_container.getParticles().size())); } @@ -64,8 +63,7 @@ dvec3 Thermostat::getAverageVelocity(ParticleContainer &particle_container) { } double Thermostat::getThermalTemperature(ParticleContainer &particle_container, - dvec3 avg_velocity) { - constexpr double dimension = 3; + dvec3 avg_velocity) const { double e_kin = 0.0; particle_container.singleIterator([&e_kin, avg_velocity](const Particle &p) { if (p.getType() < 0) return; // exclude walls @@ -73,7 +71,7 @@ double Thermostat::getThermalTemperature(ParticleContainer &particle_container, }); return e_kin / - (dimension * + (dimension_ * static_cast(particle_container.getParticleCount() - particle_container.getSpecialParticleCount())); } @@ -82,18 +80,18 @@ void Thermostat::setTemperature(ParticleContainer &particle_container) const { dvec3 average_velocity; double current_temp = 0; - if (use_thermal_motion) { + if (use_thermal_motion_) { average_velocity = getAverageVelocity(particle_container); current_temp = getThermalTemperature(particle_container, average_velocity); } else { current_temp = getTemperature(particle_container); } DEBUG_PRINT_FMT("current temperature is {}", current_temp); - const double d_t = t_target - current_temp; + const double d_t = t_target_ - current_temp; double adjustment = 0; - if (std::abs(d_t) > delta_temp) { - adjustment = (d_t / std::abs(d_t)) * delta_temp; + if (std::abs(d_t) > delta_temp_) { + adjustment = (d_t / std::abs(d_t)) * delta_temp_; } else { adjustment = d_t; } @@ -102,7 +100,7 @@ void Thermostat::setTemperature(ParticleContainer &particle_container) const { DEBUG_PRINT_FMT("new_temp is {}", new_temp); const double beta = std::sqrt(new_temp / current_temp); DEBUG_PRINT_FMT("beta is {}", beta); - if (use_thermal_motion) { + if (use_thermal_motion_) { applyThermalBeta(particle_container, beta, average_velocity); } else { applyBeta(particle_container, beta); @@ -114,4 +112,8 @@ void Thermostat::setTemperature(ParticleContainer &particle_container) const { DEBUG_PRINT_FMT("temp_after is {}", temp_after); #endif #endif -} \ No newline at end of file +} + +int Thermostat::getNThermostat() const { return n_thermostat_; } + +double Thermostat::getTTarget() const { return t_target_; } diff --git a/src/defs/Thermostat.h b/src/defs/Thermostat.h index 2e9bd18d..4cbea305 100644 --- a/src/defs/Thermostat.h +++ b/src/defs/Thermostat.h @@ -13,14 +13,16 @@ * adjusts the temperature of the system at a given periodic frequency */ class Thermostat { - public: - double t_init{}; - double t_target{}; - double delta_temp{}; - int n_thermostat{}; - bool use_relative{}; - bool use_thermal_motion{}; + private: + double t_init_; + double t_target_; + double delta_temp_; + int n_thermostat_; + bool use_relative_; + bool use_thermal_motion_; + int dimension_; + public: explicit Thermostat(const ThermostatConfig& config); /** @@ -28,7 +30,7 @@ class Thermostat { * @param particle_container container with the particle system * @return the temperature calculated as (2 * E_kin) / 2 * (#dim * #particles) */ - static double getTemperature(ParticleContainer& particle_container); + double getTemperature(ParticleContainer& particle_container) const; /** * @calculates the average global velocity @@ -73,7 +75,11 @@ class Thermostat { * @param avg_velocity average velocity of particles * @return the temperature according to the thermal motion */ - static double getThermalTemperature(ParticleContainer& particle_container, - dvec3 avg_velocity); + double getThermalTemperature(ParticleContainer& particle_container, + dvec3 avg_velocity) const; + + [[nodiscard]] int getNThermostat() const; + + [[nodiscard]] double getTTarget() const; }; #endif // THERMOSTAT_H diff --git a/tests/ThermostatTest.cpp b/tests/ThermostatTest.cpp index 662ab250..39f939da 100644 --- a/tests/ThermostatTest.cpp +++ b/tests/ThermostatTest.cpp @@ -59,8 +59,7 @@ TEST(Thermostat, holding) { for (auto config : arguments.singular_force_types) { if (std::holds_alternative(config)) { const auto& [g, a] = std::get(config); - singular_forces.push_back( - std::make_unique(g, a)); + singular_forces.push_back(std::make_unique(g, a)); } else { SpdWrapper::get()->error("Unrecognized singular force"); } @@ -75,13 +74,13 @@ TEST(Thermostat, holding) { if (arguments.use_thermostat) { thermostat = std::make_unique(arguments.thermostat_config); } - double cur_temp = Thermostat::getTemperature(*container); + double cur_temp = thermostat->getTemperature(*container); EXPECT_NEAR(cur_temp, 1, 1); for (std::size_t i = 0; i < 1000; i++) { verlet_integrator.step(*container); } - double temp = Thermostat::getTemperature(*container); + double temp = thermostat->getTemperature(*container); EXPECT_NE(temp, 0.0); thermostat->setTemperature(*container); @@ -89,10 +88,10 @@ TEST(Thermostat, holding) { EXPECT_NEAR(thermostat->getTemperature(*container), 1.0, 1e-6); for (std::size_t i = 0; i < 10000; i++) { - if (i != 0 && i % thermostat->n_thermostat) { + if (i != 0 && i % thermostat->getNThermostat()) { thermostat->setTemperature(*container); - EXPECT_NEAR(thermostat->getTemperature(*container), thermostat->t_target, - 1e-6); + EXPECT_NEAR(thermostat->getTemperature(*container), + thermostat->getTTarget(), 1e-6); } } } @@ -143,8 +142,7 @@ TEST(Thermostat, cooling) { for (auto config : arguments.singular_force_types) { if (std::holds_alternative(config)) { const auto& [g, a] = std::get(config); - singular_forces.push_back( - std::make_unique(g, a)); + singular_forces.push_back(std::make_unique(g, a)); } else { SpdWrapper::get()->error("Unrecognized singular force"); } @@ -158,13 +156,13 @@ TEST(Thermostat, cooling) { if (arguments.use_thermostat) { thermostat = std::make_unique(arguments.thermostat_config); } - double cur_temp = Thermostat::getTemperature(*container); + double cur_temp = thermostat->getTemperature(*container); EXPECT_NEAR(cur_temp, 22, 4); for (std::size_t i = 0; i < 1000; i++) { verlet_integrator.step(*container); } - double temp = Thermostat::getTemperature(*container); + double temp = thermostat->getTemperature(*container); EXPECT_NE(temp, 0.0); thermostat->setTemperature(*container); @@ -218,8 +216,7 @@ TEST(Thermostat, heating) { for (auto config : arguments.singular_force_types) { if (std::holds_alternative(config)) { const auto& [g, a] = std::get(config); - singular_forces.push_back( - std::make_unique(g, a)); + singular_forces.push_back(std::make_unique(g, a)); } else { SpdWrapper::get()->error("Unrecognized singular force"); } @@ -234,13 +231,13 @@ TEST(Thermostat, heating) { if (arguments.use_thermostat) { thermostat = std::make_unique(arguments.thermostat_config); } - double cur_temp = Thermostat::getTemperature(*container); + double cur_temp = thermostat->getTemperature(*container); EXPECT_NEAR(cur_temp, 1.0, 1); for (std::size_t i = 0; i < 1000; i++) { verlet_integrator.step(*container); } - double temp = Thermostat::getTemperature(*container); + double temp = thermostat->getTemperature(*container); EXPECT_NE(temp, 0.0); thermostat->setTemperature(*container); @@ -296,8 +293,7 @@ TEST(Thermostat, gradual) { for (auto config : arguments.singular_force_types) { if (std::holds_alternative(config)) { const auto& [g, a] = std::get(config); - singular_forces.push_back( - std::make_unique(g, a)); + singular_forces.push_back(std::make_unique(g, a)); } else { SpdWrapper::get()->error("Unrecognized singular force"); } @@ -311,15 +307,16 @@ TEST(Thermostat, gradual) { if (arguments.use_thermostat) { thermostat = std::make_unique(arguments.thermostat_config); } - double cur_temp = Thermostat::getTemperature(*container); + double cur_temp = thermostat->getTemperature(*container); int diffs_added = 0; for (std::size_t i = 0; i <= 600; i++) { - // one more application of the thermostat because only with the first application the temperature starts to increase effectively without ,v + // one more application of the thermostat because only with the first + // application the temperature starts to increase effectively without ,v verlet_integrator.step(*container); - if (i > 0 && i % thermostat->n_thermostat == 0) { + if (i > 0 && i % thermostat->getNThermostat() == 0) { std::cout << i << " Iterations " << std::endl; diffs_added++; - double temp = Thermostat::getTemperature(*container); + double temp = thermostat->getTemperature(*container); std::cout << "Temperature " << temp << std::endl; thermostat->setTemperature(*container); // EXPECT_NEAR(thermostat->getTemperature(*container), @@ -327,5 +324,6 @@ TEST(Thermostat, gradual) { } } - EXPECT_NEAR(thermostat->getTemperature(*container), thermostat->t_target, 1e-6); + EXPECT_NEAR(thermostat->getTemperature(*container), thermostat->getTTarget(), + 1e-6); } From 22889630234b14dc76c79f8ba95b76281210bd07 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 30 Jan 2025 21:33:34 +0100 Subject: [PATCH 109/136] thermostat changes --- input/week42.xml | 1 + tests/ThermostatTest.cpp | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/input/week42.xml b/input/week42.xml index e1268420..33686b89 100644 --- a/input/week42.xml +++ b/input/week42.xml @@ -94,5 +94,6 @@ 40 1000 + false \ No newline at end of file diff --git a/tests/ThermostatTest.cpp b/tests/ThermostatTest.cpp index 39f939da..c397b176 100644 --- a/tests/ThermostatTest.cpp +++ b/tests/ThermostatTest.cpp @@ -157,7 +157,7 @@ TEST(Thermostat, cooling) { thermostat = std::make_unique(arguments.thermostat_config); } double cur_temp = thermostat->getTemperature(*container); - EXPECT_NEAR(cur_temp, 22, 4); + EXPECT_NEAR(cur_temp, 20, 1); for (std::size_t i = 0; i < 1000; i++) { verlet_integrator.step(*container); } From 69cd2a856c464aec518d6277dce3ca28c0fe39e8 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 30 Jan 2025 21:43:32 +0100 Subject: [PATCH 110/136] all tests passing --- input/week42.xml | 1 - input/week53_15_leftright_cuboid.xml | 5 ++++- src/io/file/in/xml/XmlReader.cpp | 1 + tests/ThermostatTest.cpp | 2 +- 4 files changed, 6 insertions(+), 3 deletions(-) diff --git a/input/week42.xml b/input/week42.xml index 33686b89..e1268420 100644 --- a/input/week42.xml +++ b/input/week42.xml @@ -94,6 +94,5 @@ 40 1000 - false \ No newline at end of file diff --git a/input/week53_15_leftright_cuboid.xml b/input/week53_15_leftright_cuboid.xml index dd7ad0f0..b8ef77fe 100644 --- a/input/week53_15_leftright_cuboid.xml +++ b/input/week53_15_leftright_cuboid.xml @@ -34,7 +34,10 @@ - + + -0.8 + 1 + 0.0005 500 diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index a3d1b205..93a1114a 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -168,6 +168,7 @@ void XmlReader::read(std::vector& particles, .n_thermostat = thermostat->n_thermostat(), .use_thermal_motion = static_cast(thermostat->use_thermal_motion()), + .two_d = static_cast(config->metadata().twoD()), }; if (thermostat->deltaT().present()) { diff --git a/tests/ThermostatTest.cpp b/tests/ThermostatTest.cpp index c397b176..62958a9a 100644 --- a/tests/ThermostatTest.cpp +++ b/tests/ThermostatTest.cpp @@ -157,7 +157,7 @@ TEST(Thermostat, cooling) { thermostat = std::make_unique(arguments.thermostat_config); } double cur_temp = thermostat->getTemperature(*container); - EXPECT_NEAR(cur_temp, 20, 1); + EXPECT_NEAR(cur_temp, 22, 1); for (std::size_t i = 0; i < 1000; i++) { verlet_integrator.step(*container); } From 74d89d6b0a7a4a3048161b6af503b4fd0f3f1934 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 30 Jan 2025 22:25:16 +0100 Subject: [PATCH 111/136] tests passing even when not parallelized --- input/checkpoint_membrane_test.xml | 400 +++++++++---------- src/defs/containers/LinkedCellsContainer.cpp | 15 +- 2 files changed, 208 insertions(+), 207 deletions(-) diff --git a/input/checkpoint_membrane_test.xml b/input/checkpoint_membrane_test.xml index c7525f3a..e5168a88 100644 --- a/input/checkpoint_membrane_test.xml +++ b/input/checkpoint_membrane_test.xml @@ -238,7 +238,7 @@ 15 - 34.799999999999997 + 34.800000000000004 1.5 @@ -602,7 +602,7 @@ 15 - 65.599999999999994 + 65.600000000000009 1.5 @@ -1746,7 +1746,7 @@ 17.199999999999999 - 34.799999999999997 + 34.800000000000004 1.5 @@ -1798,7 +1798,7 @@ 19.399999999999999 - 34.799999999999997 + 34.800000000000004 1.5 @@ -2500,7 +2500,7 @@ 17.199999999999999 - 65.599999999999994 + 65.600000000000009 1.5 @@ -2552,7 +2552,7 @@ 19.399999999999999 - 65.599999999999994 + 65.600000000000009 1.5 @@ -4346,7 +4346,7 @@ 21.600000000000001 - 34.799999999999997 + 34.800000000000004 1.5 @@ -4398,7 +4398,7 @@ 23.800000000000001 - 34.799999999999997 + 34.800000000000004 1.5 @@ -5100,7 +5100,7 @@ 21.600000000000001 - 65.599999999999994 + 65.600000000000009 1.5 @@ -5152,7 +5152,7 @@ 23.800000000000001 - 65.599999999999994 + 65.600000000000009 1.5 @@ -6738,7 +6738,7 @@ 26 - 34.799999999999997 + 34.800000000000004 1.5 @@ -7102,7 +7102,7 @@ 26 - 65.599999999999994 + 65.600000000000009 1.5 @@ -8246,7 +8246,7 @@ 28.200000000000003 - 34.799999999999997 + 34.800000000000004 1.5 @@ -8298,7 +8298,7 @@ 30.400000000000002 - 34.799999999999997 + 34.800000000000004 1.5 @@ -9000,7 +9000,7 @@ 28.200000000000003 - 65.599999999999994 + 65.600000000000009 1.5 @@ -9052,7 +9052,7 @@ 30.400000000000002 - 65.599999999999994 + 65.600000000000009 1.5 @@ -10429,7 +10429,7 @@ - 34.799999999999997 + 34.800000000000004 15 1.5 @@ -10507,7 +10507,7 @@ - 34.799999999999997 + 34.800000000000004 17.199999999999999 1.5 @@ -10533,7 +10533,7 @@ - 34.799999999999997 + 34.800000000000004 19.399999999999999 1.5 @@ -10611,7 +10611,7 @@ - 34.799999999999997 + 34.800000000000004 21.600000000000001 1.5 @@ -10637,7 +10637,7 @@ - 34.799999999999997 + 34.800000000000004 23.800000000000001 1.5 @@ -10689,7 +10689,7 @@ - 34.799999999999997 + 34.800000000000004 26 1.5 @@ -10767,7 +10767,7 @@ - 34.799999999999997 + 34.800000000000004 28.200000000000003 1.5 @@ -10793,7 +10793,7 @@ - 34.799999999999997 + 34.800000000000004 30.400000000000002 1.5 @@ -10846,7 +10846,7 @@ 32.600000000000001 - 34.799999999999997 + 34.800000000000004 1.5 @@ -10871,7 +10871,7 @@ - 34.799999999999997 + 34.800000000000004 32.600000000000001 1.5 @@ -10897,8 +10897,8 @@ - 34.799999999999997 - 34.799999999999997 + 34.800000000000004 + 34.800000000000004 1.5 @@ -10975,7 +10975,7 @@ - 34.799999999999997 + 34.800000000000004 37 1.5 @@ -11001,7 +11001,7 @@ - 34.799999999999997 + 34.800000000000004 39.200000000000003 1.5 @@ -11079,7 +11079,7 @@ - 34.799999999999997 + 34.800000000000004 41.400000000000006 1.5 @@ -11105,7 +11105,7 @@ - 34.799999999999997 + 34.800000000000004 43.600000000000001 1.5 @@ -11157,7 +11157,7 @@ - 34.799999999999997 + 34.800000000000004 45.800000000000004 1.5 @@ -11235,7 +11235,7 @@ - 34.799999999999997 + 34.800000000000004 48 1.5 @@ -11261,7 +11261,7 @@ - 34.799999999999997 + 34.800000000000004 50.200000000000003 1.5 @@ -11339,7 +11339,7 @@ - 34.799999999999997 + 34.800000000000004 52.400000000000006 1.5 @@ -11365,7 +11365,7 @@ - 34.799999999999997 + 34.800000000000004 54.600000000000001 1.5 @@ -11443,7 +11443,7 @@ - 34.799999999999997 + 34.800000000000004 56.800000000000004 1.5 @@ -11469,7 +11469,7 @@ - 34.799999999999997 + 34.800000000000004 59 1.5 @@ -11547,7 +11547,7 @@ - 34.799999999999997 + 34.800000000000004 61.200000000000003 1.5 @@ -11573,7 +11573,7 @@ - 34.799999999999997 + 34.800000000000004 63.400000000000006 1.5 @@ -11600,7 +11600,7 @@ 32.600000000000001 - 65.599999999999994 + 65.600000000000009 1.5 @@ -11651,8 +11651,8 @@ - 34.799999999999997 - 65.599999999999994 + 34.800000000000004 + 65.600000000000009 1.5 @@ -11677,7 +11677,7 @@ - 34.799999999999997 + 34.800000000000004 67.800000000000011 1.5 @@ -11729,7 +11729,7 @@ - 34.799999999999997 + 34.800000000000004 70 1.5 @@ -11807,7 +11807,7 @@ - 34.799999999999997 + 34.800000000000004 72.200000000000003 1.5 @@ -11833,7 +11833,7 @@ - 34.799999999999997 + 34.800000000000004 74.400000000000006 1.5 @@ -11911,7 +11911,7 @@ - 34.799999999999997 + 34.800000000000004 76.600000000000009 1.5 @@ -11937,7 +11937,7 @@ - 34.799999999999997 + 34.800000000000004 78.800000000000011 1.5 @@ -12015,7 +12015,7 @@ - 34.799999999999997 + 34.800000000000004 81 1.5 @@ -12041,7 +12041,7 @@ - 34.799999999999997 + 34.800000000000004 83.200000000000003 1.5 @@ -12119,7 +12119,7 @@ - 34.799999999999997 + 34.800000000000004 85.400000000000006 1.5 @@ -12145,7 +12145,7 @@ - 34.799999999999997 + 34.800000000000004 87.600000000000009 1.5 @@ -12197,7 +12197,7 @@ - 34.799999999999997 + 34.800000000000004 89.800000000000011 1.5 @@ -12275,7 +12275,7 @@ - 34.799999999999997 + 34.800000000000004 92 1.5 @@ -12301,7 +12301,7 @@ - 34.799999999999997 + 34.800000000000004 94.200000000000003 1.5 @@ -12379,7 +12379,7 @@ - 34.799999999999997 + 34.800000000000004 96.400000000000006 1.5 @@ -12405,7 +12405,7 @@ - 34.799999999999997 + 34.800000000000004 98.600000000000009 1.5 @@ -12483,7 +12483,7 @@ - 34.799999999999997 + 34.800000000000004 100.800000000000011 1.5 @@ -12509,7 +12509,7 @@ - 34.799999999999997 + 34.800000000000004 103 1.5 @@ -12587,7 +12587,7 @@ - 34.799999999999997 + 34.800000000000004 105.200000000000003 1.5 @@ -12613,7 +12613,7 @@ - 34.799999999999997 + 34.800000000000004 107.400000000000006 1.5 @@ -12691,7 +12691,7 @@ - 34.799999999999997 + 34.800000000000004 109.600000000000009 1.5 @@ -12717,7 +12717,7 @@ - 34.799999999999997 + 34.800000000000004 111.800000000000011 1.5 @@ -12769,7 +12769,7 @@ - 34.799999999999997 + 34.800000000000004 114.000000000000014 1.5 @@ -12847,7 +12847,7 @@ - 34.799999999999997 + 34.800000000000004 116.200000000000003 1.5 @@ -12873,7 +12873,7 @@ - 34.799999999999997 + 34.800000000000004 118.400000000000006 1.5 @@ -12951,7 +12951,7 @@ - 34.799999999999997 + 34.800000000000004 120.600000000000009 1.5 @@ -12977,7 +12977,7 @@ - 34.799999999999997 + 34.800000000000004 122.800000000000011 1.5 @@ -13446,7 +13446,7 @@ 37 - 34.799999999999997 + 34.800000000000004 1.5 @@ -13498,7 +13498,7 @@ 39.200000000000003 - 34.799999999999997 + 34.800000000000004 1.5 @@ -14200,7 +14200,7 @@ 37 - 65.599999999999994 + 65.600000000000009 1.5 @@ -14252,7 +14252,7 @@ 39.200000000000003 - 65.599999999999994 + 65.600000000000009 1.5 @@ -16046,7 +16046,7 @@ 41.400000000000006 - 34.799999999999997 + 34.800000000000004 1.5 @@ -16098,7 +16098,7 @@ 43.600000000000001 - 34.799999999999997 + 34.800000000000004 1.5 @@ -16800,7 +16800,7 @@ 41.400000000000006 - 65.599999999999994 + 65.600000000000009 1.5 @@ -16852,7 +16852,7 @@ 43.600000000000001 - 65.599999999999994 + 65.600000000000009 1.5 @@ -18438,7 +18438,7 @@ 45.800000000000004 - 34.799999999999997 + 34.800000000000004 1.5 @@ -18802,7 +18802,7 @@ 45.800000000000004 - 65.599999999999994 + 65.600000000000009 1.5 @@ -19946,7 +19946,7 @@ 48 - 34.799999999999997 + 34.800000000000004 1.5 @@ -19998,7 +19998,7 @@ 50.200000000000003 - 34.799999999999997 + 34.800000000000004 1.5 @@ -20700,7 +20700,7 @@ 48 - 65.599999999999994 + 65.600000000000009 1.5 @@ -20752,7 +20752,7 @@ 50.200000000000003 - 65.599999999999994 + 65.600000000000009 1.5 @@ -22546,7 +22546,7 @@ 52.400000000000006 - 34.799999999999997 + 34.800000000000004 1.5 @@ -22598,7 +22598,7 @@ 54.600000000000001 - 34.799999999999997 + 34.800000000000004 1.5 @@ -23300,7 +23300,7 @@ 52.400000000000006 - 65.599999999999994 + 65.600000000000009 1.5 @@ -23352,7 +23352,7 @@ 54.600000000000001 - 65.599999999999994 + 65.600000000000009 1.5 @@ -25146,7 +25146,7 @@ 56.800000000000004 - 34.799999999999997 + 34.800000000000004 1.5 @@ -25198,7 +25198,7 @@ 59 - 34.799999999999997 + 34.800000000000004 1.5 @@ -25900,7 +25900,7 @@ 56.800000000000004 - 65.599999999999994 + 65.600000000000009 1.5 @@ -25952,7 +25952,7 @@ 59 - 65.599999999999994 + 65.600000000000009 1.5 @@ -27746,7 +27746,7 @@ 61.200000000000003 - 34.799999999999997 + 34.800000000000004 1.5 @@ -27798,7 +27798,7 @@ 63.400000000000006 - 34.799999999999997 + 34.800000000000004 1.5 @@ -28500,7 +28500,7 @@ 61.200000000000003 - 65.599999999999994 + 65.600000000000009 1.5 @@ -28552,7 +28552,7 @@ 63.400000000000006 - 65.599999999999994 + 65.600000000000009 1.5 @@ -29903,7 +29903,7 @@ - 65.599999999999994 + 65.600000000000009 15 1.5 @@ -29955,7 +29955,7 @@ - 65.599999999999994 + 65.600000000000009 17.199999999999999 1.5 @@ -29981,7 +29981,7 @@ - 65.599999999999994 + 65.600000000000009 19.399999999999999 1.5 @@ -30059,7 +30059,7 @@ - 65.599999999999994 + 65.600000000000009 21.600000000000001 1.5 @@ -30085,7 +30085,7 @@ - 65.599999999999994 + 65.600000000000009 23.800000000000001 1.5 @@ -30163,7 +30163,7 @@ - 65.599999999999994 + 65.600000000000009 26 1.5 @@ -30215,7 +30215,7 @@ - 65.599999999999994 + 65.600000000000009 28.200000000000003 1.5 @@ -30241,7 +30241,7 @@ - 65.599999999999994 + 65.600000000000009 30.400000000000002 1.5 @@ -30319,7 +30319,7 @@ - 65.599999999999994 + 65.600000000000009 32.600000000000001 1.5 @@ -30345,8 +30345,8 @@ - 65.599999999999994 - 34.799999999999997 + 65.600000000000009 + 34.800000000000004 1.5 @@ -30398,7 +30398,7 @@ 67.800000000000011 - 34.799999999999997 + 34.800000000000004 1.5 @@ -30423,7 +30423,7 @@ - 65.599999999999994 + 65.600000000000009 37 1.5 @@ -30449,7 +30449,7 @@ - 65.599999999999994 + 65.600000000000009 39.200000000000003 1.5 @@ -30527,7 +30527,7 @@ - 65.599999999999994 + 65.600000000000009 41.400000000000006 1.5 @@ -30553,7 +30553,7 @@ - 65.599999999999994 + 65.600000000000009 43.600000000000001 1.5 @@ -30631,7 +30631,7 @@ - 65.599999999999994 + 65.600000000000009 45.800000000000004 1.5 @@ -30683,7 +30683,7 @@ - 65.599999999999994 + 65.600000000000009 48 1.5 @@ -30709,7 +30709,7 @@ - 65.599999999999994 + 65.600000000000009 50.200000000000003 1.5 @@ -30787,7 +30787,7 @@ - 65.599999999999994 + 65.600000000000009 52.400000000000006 1.5 @@ -30813,7 +30813,7 @@ - 65.599999999999994 + 65.600000000000009 54.600000000000001 1.5 @@ -30891,7 +30891,7 @@ - 65.599999999999994 + 65.600000000000009 56.800000000000004 1.5 @@ -30917,7 +30917,7 @@ - 65.599999999999994 + 65.600000000000009 59 1.5 @@ -30995,7 +30995,7 @@ - 65.599999999999994 + 65.600000000000009 61.200000000000003 1.5 @@ -31021,7 +31021,7 @@ - 65.599999999999994 + 65.600000000000009 63.400000000000006 1.5 @@ -31099,8 +31099,8 @@ - 65.599999999999994 - 65.599999999999994 + 65.600000000000009 + 65.600000000000009 1.5 @@ -31125,7 +31125,7 @@ - 65.599999999999994 + 65.600000000000009 67.800000000000011 1.5 @@ -31152,7 +31152,7 @@ 67.800000000000011 - 65.599999999999994 + 65.600000000000009 1.5 @@ -31203,7 +31203,7 @@ - 65.599999999999994 + 65.600000000000009 70 1.5 @@ -31255,7 +31255,7 @@ - 65.599999999999994 + 65.600000000000009 72.200000000000003 1.5 @@ -31281,7 +31281,7 @@ - 65.599999999999994 + 65.600000000000009 74.400000000000006 1.5 @@ -31359,7 +31359,7 @@ - 65.599999999999994 + 65.600000000000009 76.600000000000009 1.5 @@ -31385,7 +31385,7 @@ - 65.599999999999994 + 65.600000000000009 78.800000000000011 1.5 @@ -31463,7 +31463,7 @@ - 65.599999999999994 + 65.600000000000009 81 1.5 @@ -31489,7 +31489,7 @@ - 65.599999999999994 + 65.600000000000009 83.200000000000003 1.5 @@ -31567,7 +31567,7 @@ - 65.599999999999994 + 65.600000000000009 85.400000000000006 1.5 @@ -31593,7 +31593,7 @@ - 65.599999999999994 + 65.600000000000009 87.600000000000009 1.5 @@ -31671,7 +31671,7 @@ - 65.599999999999994 + 65.600000000000009 89.800000000000011 1.5 @@ -31723,7 +31723,7 @@ - 65.599999999999994 + 65.600000000000009 92 1.5 @@ -31749,7 +31749,7 @@ - 65.599999999999994 + 65.600000000000009 94.200000000000003 1.5 @@ -31827,7 +31827,7 @@ - 65.599999999999994 + 65.600000000000009 96.400000000000006 1.5 @@ -31853,7 +31853,7 @@ - 65.599999999999994 + 65.600000000000009 98.600000000000009 1.5 @@ -31931,7 +31931,7 @@ - 65.599999999999994 + 65.600000000000009 100.800000000000011 1.5 @@ -31957,7 +31957,7 @@ - 65.599999999999994 + 65.600000000000009 103 1.5 @@ -32035,7 +32035,7 @@ - 65.599999999999994 + 65.600000000000009 105.200000000000003 1.5 @@ -32061,7 +32061,7 @@ - 65.599999999999994 + 65.600000000000009 107.400000000000006 1.5 @@ -32139,7 +32139,7 @@ - 65.599999999999994 + 65.600000000000009 109.600000000000009 1.5 @@ -32165,7 +32165,7 @@ - 65.599999999999994 + 65.600000000000009 111.800000000000011 1.5 @@ -32243,7 +32243,7 @@ - 65.599999999999994 + 65.600000000000009 114.000000000000014 1.5 @@ -32295,7 +32295,7 @@ - 65.599999999999994 + 65.600000000000009 116.200000000000003 1.5 @@ -32321,7 +32321,7 @@ - 65.599999999999994 + 65.600000000000009 118.400000000000006 1.5 @@ -32399,7 +32399,7 @@ - 65.599999999999994 + 65.600000000000009 120.600000000000009 1.5 @@ -32425,7 +32425,7 @@ - 65.599999999999994 + 65.600000000000009 122.800000000000011 1.5 @@ -32738,7 +32738,7 @@ 70 - 34.799999999999997 + 34.800000000000004 1.5 @@ -33102,7 +33102,7 @@ 70 - 65.599999999999994 + 65.600000000000009 1.5 @@ -34246,7 +34246,7 @@ 72.200000000000003 - 34.799999999999997 + 34.800000000000004 1.5 @@ -34298,7 +34298,7 @@ 74.400000000000006 - 34.799999999999997 + 34.800000000000004 1.5 @@ -35000,7 +35000,7 @@ 72.200000000000003 - 65.599999999999994 + 65.600000000000009 1.5 @@ -35052,7 +35052,7 @@ 74.400000000000006 - 65.599999999999994 + 65.600000000000009 1.5 @@ -36846,7 +36846,7 @@ 76.600000000000009 - 34.799999999999997 + 34.800000000000004 1.5 @@ -36898,7 +36898,7 @@ 78.800000000000011 - 34.799999999999997 + 34.800000000000004 1.5 @@ -37600,7 +37600,7 @@ 76.600000000000009 - 65.599999999999994 + 65.600000000000009 1.5 @@ -37652,7 +37652,7 @@ 78.800000000000011 - 65.599999999999994 + 65.600000000000009 1.5 @@ -39446,7 +39446,7 @@ 81 - 34.799999999999997 + 34.800000000000004 1.5 @@ -39498,7 +39498,7 @@ 83.200000000000003 - 34.799999999999997 + 34.800000000000004 1.5 @@ -40200,7 +40200,7 @@ 81 - 65.599999999999994 + 65.600000000000009 1.5 @@ -40252,7 +40252,7 @@ 83.200000000000003 - 65.599999999999994 + 65.600000000000009 1.5 @@ -42046,7 +42046,7 @@ 85.400000000000006 - 34.799999999999997 + 34.800000000000004 1.5 @@ -42098,7 +42098,7 @@ 87.600000000000009 - 34.799999999999997 + 34.800000000000004 1.5 @@ -42800,7 +42800,7 @@ 85.400000000000006 - 65.599999999999994 + 65.600000000000009 1.5 @@ -42852,7 +42852,7 @@ 87.600000000000009 - 65.599999999999994 + 65.600000000000009 1.5 @@ -44438,7 +44438,7 @@ 89.800000000000011 - 34.799999999999997 + 34.800000000000004 1.5 @@ -44802,7 +44802,7 @@ 89.800000000000011 - 65.599999999999994 + 65.600000000000009 1.5 @@ -45946,7 +45946,7 @@ 92 - 34.799999999999997 + 34.800000000000004 1.5 @@ -45998,7 +45998,7 @@ 94.200000000000003 - 34.799999999999997 + 34.800000000000004 1.5 @@ -46700,7 +46700,7 @@ 92 - 65.599999999999994 + 65.600000000000009 1.5 @@ -46752,7 +46752,7 @@ 94.200000000000003 - 65.599999999999994 + 65.600000000000009 1.5 @@ -48546,7 +48546,7 @@ 96.400000000000006 - 34.799999999999997 + 34.800000000000004 1.5 @@ -48598,7 +48598,7 @@ 98.600000000000009 - 34.799999999999997 + 34.800000000000004 1.5 @@ -49300,7 +49300,7 @@ 96.400000000000006 - 65.599999999999994 + 65.600000000000009 1.5 @@ -49352,7 +49352,7 @@ 98.600000000000009 - 65.599999999999994 + 65.600000000000009 1.5 @@ -51146,7 +51146,7 @@ 100.800000000000011 - 34.799999999999997 + 34.800000000000004 1.5 @@ -51198,7 +51198,7 @@ 103 - 34.799999999999997 + 34.800000000000004 1.5 @@ -51900,7 +51900,7 @@ 100.800000000000011 - 65.599999999999994 + 65.600000000000009 1.5 @@ -51952,7 +51952,7 @@ 103 - 65.599999999999994 + 65.600000000000009 1.5 @@ -53746,7 +53746,7 @@ 105.200000000000003 - 34.799999999999997 + 34.800000000000004 1.5 @@ -53798,7 +53798,7 @@ 107.400000000000006 - 34.799999999999997 + 34.800000000000004 1.5 @@ -54500,7 +54500,7 @@ 105.200000000000003 - 65.599999999999994 + 65.600000000000009 1.5 @@ -54552,7 +54552,7 @@ 107.400000000000006 - 65.599999999999994 + 65.600000000000009 1.5 @@ -56346,7 +56346,7 @@ 109.600000000000009 - 34.799999999999997 + 34.800000000000004 1.5 @@ -56398,7 +56398,7 @@ 111.800000000000011 - 34.799999999999997 + 34.800000000000004 1.5 @@ -57100,7 +57100,7 @@ 109.600000000000009 - 65.599999999999994 + 65.600000000000009 1.5 @@ -57152,7 +57152,7 @@ 111.800000000000011 - 65.599999999999994 + 65.600000000000009 1.5 @@ -58738,7 +58738,7 @@ 114.000000000000014 - 34.799999999999997 + 34.800000000000004 1.5 @@ -59102,7 +59102,7 @@ 114.000000000000014 - 65.599999999999994 + 65.600000000000009 1.5 @@ -60246,7 +60246,7 @@ 116.200000000000003 - 34.799999999999997 + 34.800000000000004 1.5 @@ -60298,7 +60298,7 @@ 118.400000000000006 - 34.799999999999997 + 34.800000000000004 1.5 @@ -61000,7 +61000,7 @@ 116.200000000000003 - 65.599999999999994 + 65.600000000000009 1.5 @@ -61052,7 +61052,7 @@ 118.400000000000006 - 65.599999999999994 + 65.600000000000009 1.5 @@ -62846,7 +62846,7 @@ 120.600000000000009 - 34.799999999999997 + 34.800000000000004 1.5 @@ -62898,7 +62898,7 @@ 122.800000000000011 - 34.799999999999997 + 34.800000000000004 1.5 @@ -63600,7 +63600,7 @@ 120.600000000000009 - 65.599999999999994 + 65.600000000000009 1.5 @@ -63652,7 +63652,7 @@ 122.800000000000011 - 65.599999999999994 + 65.600000000000009 1.5 diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 627a3775..33199a5b 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -348,10 +348,12 @@ void LinkedCellsContainer::pairIterator( void LinkedCellsContainer::computeInteractiveForcesForceBuffer( const std::vector> &interactive_forces) { -#ifdef _OPENMP // parallelization type 1: Force buffers - +#ifdef _OPENMP int num_threads = omp_get_max_threads(); +#else + int num_threads = 1; +#endif // SpdWrapper::get()->critical("num threads: {}", num_threads); std::vector> force_buffers( num_threads, std::vector(particles_.size(), {0, 0, 0})); @@ -361,11 +363,12 @@ void LinkedCellsContainer::computeInteractiveForcesForceBuffer( for (std::size_t cell_index = 0; cell_index < cells_.size(); cell_index++) { std::vector &cell_particles = cells_[cell_index]; if (cell_particles.empty()) continue; - +#ifdef _OPENMP int thread_id = omp_get_thread_num(); - +#else + int thread_id = 0; std::vector &force_buffer = force_buffers[thread_id]; - +#endif // SpdWrapper::get()->critical("threadid: {}", thread_id); ivec3 cell_coordinate = cellIndexToCoord(cell_index); @@ -477,8 +480,6 @@ void LinkedCellsContainer::computeInteractiveForcesForceBuffer( p.addF(f); } #pragma omp barrier - -#endif } void LinkedCellsContainer::boundaryIterator( From 97bb9d1dc74ce611ee02c249cd1ccfe0cbef94f0 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 30 Jan 2025 23:13:02 +0100 Subject: [PATCH 112/136] docs, renaming, getters + setters, removing dead code, cleanup --- src/calc/VerletIntegrator.cpp | 2 +- src/defs/Generators/CuboidGenerator.h | 18 +-- src/defs/Generators/MembraneGenerator.cpp | 104 +++++++---------- src/defs/Generators/MembraneGenerator.h | 60 +++++----- src/defs/Generators/SpheroidGenerator.cpp | 24 ++-- src/defs/Generators/SpheroidGenerator.h | 18 +-- src/defs/Particle.cpp | 20 ++-- src/defs/Particle.h | 31 ++---- src/defs/containers/DirectSumContainer.cpp | 7 +- src/defs/containers/DirectSumContainer.h | 6 +- src/defs/containers/LinkedCellsContainer.cpp | 111 +++---------------- src/defs/containers/LinkedCellsContainer.h | 11 +- src/defs/containers/ParticleContainer.h | 7 +- src/forces/HarmonicForce.cpp | 3 +- src/forces/HarmonicForce.h | 1 - src/forces/IndexForce.cpp | 8 -- src/forces/IndexForce.h | 25 ++++- src/forces/LennardJones.cpp | 3 +- src/io/file/in/xml/XmlReader.cpp | 2 +- tests/IndexForceTest.cpp | 4 +- 20 files changed, 184 insertions(+), 281 deletions(-) diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index 2e7cca9d..d98196a8 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -30,7 +30,7 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { particle_container.singleIterator([this](Particle& p) { dvec3 f = {0, 0, 0}; for (const auto& index_force : index_forces_) { - for (const int id : index_force->getIndeces()) { + for (const int id : index_force->getIndices()) { if (p.getId() == id) { f = f + index_force->applyForce(p, current_time_); } diff --git a/src/defs/Generators/CuboidGenerator.h b/src/defs/Generators/CuboidGenerator.h index c2f68ec9..de92aea7 100644 --- a/src/defs/Generators/CuboidGenerator.h +++ b/src/defs/Generators/CuboidGenerator.h @@ -18,18 +18,12 @@ class CuboidGenerator final : public ParticleGenerator { double m_; const dvec3 initial_velocity_; double mv_; - /** - * technically these are only relevant for week 4 but here they dont really - * matter right now - */ double epsilon_; double sigma_; - const int type_{}; - /** - * here this just describes the behaviour of the brownian motion - * initialization - */ - const bool two_d_{}; + const int type_; + // two_d_ is the dimensions of the entire simulation and here it is used in + // brownian motion init + const bool two_d_; public: /** @@ -38,8 +32,8 @@ class CuboidGenerator final : public ParticleGenerator { * @param dimensions number of particles in each unit direction * @param h distance between pairwise particles * @param m mass of the particles in the cuboid - * @param initial_velocity velocity (imagine this as a net-zero movement of all - * particles) given by the predefined maxwell-boltzmann generator + * @param initial_velocity velocity (imagine this as a net-zero movement of + * all particles) given by the predefined maxwell-boltzmann generator * @param epsilon lj - epsilon * @param sigma lj - sigma * @param mv temperature of our system diff --git a/src/defs/Generators/MembraneGenerator.cpp b/src/defs/Generators/MembraneGenerator.cpp index 56348a80..ee2fa92a 100644 --- a/src/defs/Generators/MembraneGenerator.cpp +++ b/src/defs/Generators/MembraneGenerator.cpp @@ -13,20 +13,20 @@ MembraneGenerator::MembraneGenerator( const dvec3 &corner, const std::array &dimensions, const double h, - const double m, const std::array &initialVelocity, + const double m, const std::array &initial_velocity, const double mv, const double epsilon, const double sigma, const int type, - const bool twoD, const std::vector &indeces) - : corner(corner), - dimensions(dimensions), - h(h), - m(m), - initialVelocity(initialVelocity), - mv(mv), - epsilon(epsilon), - sigma(sigma), - type(type), - twoD(twoD), - indeces(indeces) { + const bool two_d, const std::vector &indices) + : corner_(corner), + dimensions_(dimensions), + h_(h), + m_(m), + initial_velocity_(initial_velocity), + mv_(mv), + epsilon_(epsilon), + sigma_(sigma), + type_(type), + two_d_(two_d), + indices_(indices) { DEBUG_PRINT_FMT("CuboidGenerator of dim {} created with parameters:", twoD ? 2 : 3); DEBUG_PRINT_FMT("corner: ({}, {}, {})", corner[0], corner[1], corner[2]); @@ -40,57 +40,43 @@ MembraneGenerator::MembraneGenerator( DEBUG_PRINT_FMT("epsilon: {}", epsilon); DEBUG_PRINT_FMT("sigma: {}", sigma); DEBUG_PRINT_FMT("type: {}", type); - if (indeces.empty()) { - SpdWrapper::get()->error("Indices are empty"); - } else { - for (const auto &index : indeces) { - SpdWrapper::get()->info("Indeces index ({},{},{})", index[0], index[1], - index[2]); - } - } - // indeces.push_back({-1, -1, -1}); - // ids.push_back(-1); // TODO } void MembraneGenerator::generate(std::vector &particles) { - const int size = dimensions[0] * dimensions[1] * dimensions[2]; + const int size = dimensions_[0] * dimensions_[1] * dimensions_[2]; const std::size_t offset = particles.size(); particles.reserve(offset + size); DEBUG_PRINT("reserved: " + std::to_string(size) + "particles"); - for (int i = 0; i < dimensions[0]; i++) { - for (int j = 0; j < dimensions[1]; j++) { - for (int k = 0; k < dimensions[2]; k++) { - dvec3 position = {corner[0] + i * h, corner[1] + j * h, - corner[2] + k * h}; + for (int i = 0; i < dimensions_[0]; i++) { + for (int j = 0; j < dimensions_[1]; j++) { + for (int k = 0; k < dimensions_[2]; k++) { + dvec3 position = {corner_[0] + i * h_, corner_[1] + j * h_, + corner_[2] + k * h_}; + + std::array v = + initial_velocity_ + + maxwellBoltzmannDistributedVelocity(mv_, two_d_ ? 2 : 3); + + Particle particle(position, v, m_, epsilon_, sigma_, type_); - std::array V = - initialVelocity + - maxwellBoltzmannDistributedVelocity(mv, twoD ? 2 : 3); - // So we cant directly emplace here beceause for molecules we need - // ownership of the neighbour and therefore the particle later on - Particle particle(position, V, m, epsilon, sigma, type); - //std::cout << "Particle with id " << particle.getId() << std::endl; - // particles.emplace_back(position, V, m, epsilon, sigma, type); - // and then we transfer ownership to the particles vector particles.push_back(std::move(particle)); - // SpdWrapper::get()->info("{}, {}, {}", i, j, k); - for (ivec3 vec : indeces) { + for (ivec3 vec : indices_) { if (ivec3{i, j, k} == vec) { SpdWrapper::get()->info("{}, {}, {} matched index {}", i, j, k, particles.back().getId()); - ids.push_back(particles.back().getId()); + ids_.push_back(particles.back().getId()); } } } } } - for (int i = 0; i < dimensions[0]; i++) { - for (int j = 0; j < dimensions[1]; j++) { - for (int k = 0; k < dimensions[2]; k++) { - const std::size_t currentIndex = - i * dimensions[1] * dimensions[2] + j * dimensions[2] + k; + for (int i = 0; i < dimensions_[0]; i++) { + for (int j = 0; j < dimensions_[1]; j++) { + for (int k = 0; k < dimensions_[2]; k++) { + const std::size_t current_index = + i * dimensions_[1] * dimensions_[2] + j * dimensions_[2] + k; // Iterate over all neighbors including diagonals for (int di = -1; di <= 1; di++) { @@ -104,25 +90,21 @@ void MembraneGenerator::generate(std::vector &particles) { const long nj = j + dj; const long nk = k + dk; - if (ni >= 0 && ni < dimensions[0] && nj >= 0 && - nj < dimensions[1] && nk >= 0 && nk < dimensions[2]) { - const long neighborIndex = ni * dimensions[1] * dimensions[2] + - nj * dimensions[2] + nk; - const bool isDiagonal = (di != 0) + (dj != 0) + (dk != 0) > 1; - Particle *neighbor_particle = &particles[neighborIndex]; + if (ni >= 0 && ni < dimensions_[0] && nj >= 0 && + nj < dimensions_[1] && nk >= 0 && nk < dimensions_[2]) { + const long neighbor_index = + ni * dimensions_[1] * dimensions_[2] + nj * dimensions_[2] + + nk; + const bool is_diagonal = (di != 0) + (dj != 0) + (dk != 0) > 1; + Particle *neighbor_particle = &particles[neighbor_index]; if (neighbor_particle->getId() == 0) { std::cout << std::hex << std::setw(16) << std::setfill('0') - << reinterpret_cast(&particles[neighborIndex]) + << reinterpret_cast(&particles[neighbor_index]) << std::dec << std::endl; } - - // SpdWrapper::get()->info( - // "Particle {} is diagonal {} to Particle {}", - // neighbor_particle.getId(), isDiagonal, - // particles[currentIndex].getId()); - particles[currentIndex].pushBackNeighbour( - isDiagonal, reinterpret_cast(neighbor_particle)); + particles[current_index].pushBackNeighbour( + is_diagonal, reinterpret_cast(neighbor_particle)); } } } @@ -133,4 +115,4 @@ void MembraneGenerator::generate(std::vector &particles) { DEBUG_PRINT("particles: " + std::to_string(particles.size())); } -std::vector MembraneGenerator::getIndeces() const { return ids; } +std::vector MembraneGenerator::getIndices() const { return ids_; } diff --git a/src/defs/Generators/MembraneGenerator.h b/src/defs/Generators/MembraneGenerator.h index 7c09e0b9..ab59d393 100644 --- a/src/defs/Generators/MembraneGenerator.h +++ b/src/defs/Generators/MembraneGenerator.h @@ -14,26 +14,22 @@ */ class MembraneGenerator final : public ParticleGenerator { private: - dvec3 corner; - ivec3 dimensions; - double h; - double m; - const dvec3 initialVelocity; - double mv; - /** - * technically these are only relevant for week 4 but here they dont really - * matter right now - */ - double epsilon; - double sigma; - const int type{}; + dvec3 corner_; + ivec3 dimensions_; + double h_; + double m_; + const dvec3 initial_velocity_; + double mv_; + double epsilon_; + double sigma_; + const int type_; /** * here this just describes the behaviour of the brownian motion * initialization */ - const bool twoD{}; - std::vector ids{}; - std::vector indeces{}; + const bool two_d_; + std::vector ids_{}; + std::vector indices_{}; public: /** @@ -42,37 +38,41 @@ class MembraneGenerator final : public ParticleGenerator { * @param dimensions number of particles in each unit direction * @param h distance between pairwise particles * @param m mass of the particles in the cuboid - * @param initialVelocity velocity (imagine this as a net-zero movement of all - * particles) given by the predefined maxwell-boltzmann generator + * @param initial_velocity velocity (imagine this as a net-zero movement of + * all particles) given by the predefined maxwell-boltzmann generator * @param epsilon lj - epsilon * @param sigma lj - sigma * @param mv temperature of our system * @param type type of the particle in the system - * @param twoD dimension of velocity vector of brownian motion - * @param indeces + * @param two_d dimension of velocity vector of brownian motion + * @param indices */ MembraneGenerator(const dvec3 &corner, const std::array &dimensions, double h, double m, - const std::array &initialVelocity, double mv, - double epsilon, double sigma, int type, bool twoD, - const std::vector &indeces); + const std::array &initial_velocity, double mv, + double epsilon, double sigma, int type, bool two_d, + const std::vector &indices); /** - * @brief generates particles in the shape of a cuboid + * @brief generates particles in the shape of a cuboid, and connects each + * particle to its direct neighbours. Furthermore, writes if each neighbour + * is diagonal or not. Neighbours are directly saved by uint_ptr * @param particles vector from container which contains the vector in which * this cuboid is saved in */ void generate(std::vector &particles) override; /** - * @return particle ids + * @return particle ids (so matching by p.getId()) */ - [[nodiscard]] std::vector getIndeces() const; - - void setTargetIndeces(const std::vector &_indeces) { - SpdWrapper::get()->info("Setting indeces"); + [[nodiscard]] std::vector getIndices() const; - this->indeces = _indeces; + /** + * @brief calculates the particle ids from the cuboid coordinates + * @param indices the cuboid coordinates of the membrane + */ + void setTargetIndices(const std::vector &indices) { + this->indices_ = indices; } }; diff --git a/src/defs/Generators/SpheroidGenerator.cpp b/src/defs/Generators/SpheroidGenerator.cpp index f88823c5..4bf8b275 100644 --- a/src/defs/Generators/SpheroidGenerator.cpp +++ b/src/defs/Generators/SpheroidGenerator.cpp @@ -19,13 +19,13 @@ SpheroidGenerator::SpheroidGenerator(const dvec3& origin, const int radius, radius_(radius - 1), // needs to be minus one because we consider the origin as one h_(h), - m(m), - initial_velocity(initial_velocity), - epsilon(epsilon), - sigma(sigma), - type(type), - mv(mv), - two_d(two_d) { + m_(m), + initial_velocity_(initial_velocity), + epsilon_(epsilon), + sigma_(sigma), + type_(type), + mv_(mv), + two_d_(two_d) { DEBUG_PRINT_FMT("SpheroidGenerator of dim {} created with parameters:", two_d ? 2 : 3); DEBUG_PRINT_FMT("origin: ({}, {}, {})", origin[0], origin[1], origin[2]); @@ -45,7 +45,7 @@ void SpheroidGenerator::generate(std::vector& particles) { // Approximate the size by area of disk and volume of sphere // There are between (r-h)/h, (r+h)/h particles on one bisector, so we // overestimate with (r+h) - if (two_d) { + if (two_d_) { size = static_cast(M_PI * std::pow((radius_ + h_) / h_, 2)); } else { size = static_cast((4.0 / 3.0) * M_PI * std::pow((radius_ + h_) / h_, 3)); @@ -55,7 +55,7 @@ void SpheroidGenerator::generate(std::vector& particles) { for (int i = -radius_; i <= radius_; i++) { for (int j = -radius_; j <= radius_; j++) { for (int k = -radius_; k <= radius_; k++) { - if (two_d && k != 0) { + if (two_d_ && k != 0) { continue; } const double space_radius = radius_ * h_; @@ -63,9 +63,9 @@ void SpheroidGenerator::generate(std::vector& particles) { if (const double dist = ArrayUtils::L2Norm(1 / space_radius * point); dist <= 1.0) { dvec3 position = origin_ + point; - dvec3 v = initial_velocity + - maxwellBoltzmannDistributedVelocity(mv, two_d ? 2 : 3); - particles.emplace_back(position, v, m, epsilon, sigma, type); + dvec3 v = initial_velocity_ + + maxwellBoltzmannDistributedVelocity(mv_, two_d_ ? 2 : 3); + particles.emplace_back(position, v, m_, epsilon_, sigma_, type_); } } } diff --git a/src/defs/Generators/SpheroidGenerator.h b/src/defs/Generators/SpheroidGenerator.h index be891fdd..64fdb5c2 100644 --- a/src/defs/Generators/SpheroidGenerator.h +++ b/src/defs/Generators/SpheroidGenerator.h @@ -11,23 +11,23 @@ */ class SpheroidGenerator final : public ParticleGenerator { private: - dvec3 origin_{}; + dvec3 origin_; /** * @brief this is an integer as it's the number of particles possible along * the radius of the spheroid, so we move along the radii in increments of h */ const int radius_; - double h_{}; - double m{}; - const dvec3 initial_velocity; - double epsilon{}; - double sigma{}; - const int type{}; - double mv{}; + double h_; + double m_; + const dvec3 initial_velocity_; + double epsilon_; + double sigma_; + const int type_; + double mv_; /** * only if this is passed with true, spheres will be two Dimensional */ - const bool two_d{}; + const bool two_d_; public: SpheroidGenerator(const dvec3 &origin, int radius, double h, double m, diff --git a/src/defs/Particle.cpp b/src/defs/Particle.cpp index bcc11c0a..a54073d6 100644 --- a/src/defs/Particle.cpp +++ b/src/defs/Particle.cpp @@ -11,7 +11,7 @@ #include "utils/ArrayUtils.h" #include "utils/SpdWrapper.h" -int Particle::global_id_counter = 0; +int Particle::global_id_counter_ = 0; Particle::Particle(const int type) { type_ = type; @@ -19,7 +19,6 @@ Particle::Particle(const int type) { old_f_ = {0., 0., 0.}; } -// TODO default? Particle::Particle(const Particle &other) { x_ = other.x_; v_ = other.v_; @@ -30,7 +29,7 @@ Particle::Particle(const Particle &other) { epsilon_ = other.epsilon_; sigma_ = other.sigma_; id_ = other.id_; - neighbours = std::move(other.neighbours); + neighbours_ = other.neighbours_; } Particle::Particle(const std::array &x_arg, @@ -44,7 +43,7 @@ Particle::Particle(const std::array &x_arg, old_f_ = {0., 0., 0.}; sigma_ = sigma; epsilon_ = epsilon; - id_ = global_id_counter++; + id_ = global_id_counter_++; } Particle::Particle(const std::array &x_arg, @@ -61,18 +60,16 @@ Particle::Particle(const std::array &x_arg, type_(type_arg), epsilon_(epsilon_arg), sigma_(sigma_arg), - id_(global_id_counter++) {} - + id_(global_id_counter_++) {} Particle::~Particle() = default; -const std::vector> &Particle::getNeighbours() - const { - return neighbours; +const std::vector> &Particle::getNeighbours() const { + return neighbours_; } void Particle::pushBackNeighbour(bool diag, long particle) { - neighbours.emplace_back(diag, particle); + neighbours_.emplace_back(diag, particle); } void Particle::updateForceInTime() { @@ -91,7 +88,8 @@ std::string Particle::toString() const { bool Particle::operator==(const Particle &other) const { return (x_ == other.x_) and (v_ == other.v_) and (f_ == other.f_) and - (type_ == other.type_) and (m_ == other.m_) and (old_f_ == other.old_f_); + (type_ == other.type_) and (m_ == other.m_) and + (old_f_ == other.old_f_); } std::ostream &operator<<(std::ostream &stream, const Particle &p) { diff --git a/src/defs/Particle.h b/src/defs/Particle.h index b6ccb184..438b2368 100644 --- a/src/defs/Particle.h +++ b/src/defs/Particle.h @@ -16,7 +16,7 @@ class Particle final { private: - static int global_id_counter; + static int global_id_counter_; /** * Position of the particle */ @@ -50,7 +50,7 @@ class Particle final { int type_{}; /** - * depth of the potential well + * depth of the potential-well * used in the caluclation of lennard-jones force */ double epsilon_{}; @@ -67,30 +67,24 @@ class Particle final { int id_{}; /** - * neighbouring cells for the membranes + * neighbouring cells for the membranes, saved as [diagonal, address] */ - std::vector> neighbours; + std::vector> neighbours_; public: explicit Particle(int type = 0); Particle(const Particle &other); - Particle( - // for visualization, we need always 3 coordinates - // -> in case of 2d, we use only the first and the second - const std::array &x_arg, const std::array &v_arg, - double m_arg, double epsilon, double sigma, int type = 0); + Particle(const std::array &x_arg, + const std::array &v_arg, double m_arg, double epsilon, + double sigma, int type = 0); explicit Particle(const std::array &x_arg, const std::array &v_arg, const std::array &f_arg, const std::array &old_f_arg, double m_arg, int type_arg, double epsilon_arg, double sigma_arg); - // ambiguous overload? - // Particle() - // : neighbours(std::vector>>()) - // {} ~Particle(); @@ -141,10 +135,10 @@ class Particle final { void setNeighbours( const std::vector> &new_neighbours) { - neighbours = new_neighbours; + neighbours_ = new_neighbours; } - void resetNeighbours() { neighbours = {}; } + void resetNeighbours() { neighbours_ = {}; } [[nodiscard]] int getId() const; @@ -163,12 +157,11 @@ class Particle final { id_ = other.id_; epsilon_ = other.epsilon_; sigma_ = other.sigma_; - neighbours = other.neighbours; // Shallow copy of shared_ptr + neighbours_ = other.neighbours_; // Shallow copy of shared_ptr } return *this; } - // Move assignment operator Particle &operator=(Particle &&other) noexcept { if (this != &other) { x_ = other.x_; @@ -180,8 +173,8 @@ class Particle final { id_ = other.id_; epsilon_ = other.epsilon_; sigma_ = other.sigma_; - neighbours = - std::move(other.neighbours); // Transfer ownership of shared_ptr + neighbours_ = + std::move(other.neighbours_); // Transfer ownership of shared_ptr } return *this; } diff --git a/src/defs/containers/DirectSumContainer.cpp b/src/defs/containers/DirectSumContainer.cpp index c9e94b3e..30d85a5e 100644 --- a/src/defs/containers/DirectSumContainer.cpp +++ b/src/defs/containers/DirectSumContainer.cpp @@ -29,7 +29,9 @@ DirectSumContainer::DirectSumContainer(const std::vector& particles) // DirectSumContainer::~DirectSumContainer(); -void DirectSumContainer::addParticle(Particle& p) { particles_.push_back(p); } +void DirectSumContainer::addParticle(const Particle& p) { + particles_.push_back(p); +} void DirectSumContainer::addParticles(const std::vector& particles) { for (Particle p : particles) { @@ -102,7 +104,6 @@ ivec3 DirectSumContainer::getDomain() { void DirectSumContainer::computeInteractiveForcesC18( const std::vector>& interactive_forces) { - // note that the upper tri-diag matrix is iterated over SpdWrapper::get()->warn("DirectSumContainer does not parallelize"); for (size_t i = 0; i < particles_.size(); ++i) { dvec3 force_accum = {0.0, 0.0, 0.0}; @@ -110,10 +111,8 @@ void DirectSumContainer::computeInteractiveForcesC18( dvec3 f12 = {0.0, 0.0, 0.0}; for (auto& force : interactive_forces) { dvec3 ftmp = force->directionalForce(particles_[i], particles_[j]); - // InfoVec("computed force ", ftmp); f12 = f12 + ftmp; } - // particles_[i].addF(f12); force_accum = force_accum + f12; particles_[j].subF(f12); } diff --git a/src/defs/containers/DirectSumContainer.h b/src/defs/containers/DirectSumContainer.h index f9309e35..736bb6d7 100644 --- a/src/defs/containers/DirectSumContainer.h +++ b/src/defs/containers/DirectSumContainer.h @@ -33,7 +33,7 @@ class DirectSumContainer final : public ParticleContainer { * @brief Add a particle to the container * @param p Particle to be added */ - void addParticle(Particle& p); + void addParticle(const Particle& p); /** * @brief Add a vector of particles to the container @@ -112,6 +112,10 @@ class DirectSumContainer final : public ParticleContainer { void computeSingularForces(const std::vector>& singular_forces) override {} + /** + * Calculates the kinetic energy of the system 1/2 sum m_i abs(v_i^2) + * @return kinetic energy of the system + */ double getKineticEnergy() override; size_t getParticleCount() override { return particles_.size(); } diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 33199a5b..2db74ef8 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -104,16 +104,10 @@ LinkedCellsContainer::LinkedCellsContainer( SpdWrapper::get()->info("cell dim: {}, {}, {}; cell count: {}, {}, {}", cell_dim_[0], cell_dim_[1], cell_dim_[2], cell_count_[0], cell_count_[1], cell_count_[2]); - - // std::random_device rd; - // std::mt19937 g(rd()); - - // std::shuffle(cells_.begin(), cells_.end(), g); - initializeC18Schema(); } -void LinkedCellsContainer::addParticle(Particle &p) { +void LinkedCellsContainer::addParticle(const Particle &p) { const std::size_t index = dvec3ToCellIndex(p.getX()); if (!isValidCellCoordinate(cellIndexToCoord(index))) { SpdWrapper::get()->error("Tried to add particle out of bounds"); @@ -127,17 +121,12 @@ void LinkedCellsContainer::addParticle(Particle &p) { if (p.getType() < 0) { this->special_particle_count_++; } - - // DEBUG_PRINT_FMT("Added particle with coords ({}, {}, {}) into cell index: - // {}", - // p.getX()[0], p.getX()[1], p.getX()[2], index) } void LinkedCellsContainer::addParticles( const std::vector &particles) { particles_.reserve(particles.size()); - for (Particle p : particles) { - // SpdWrapper::get()->info("Adding Particle with Id : {}", p.getId()); + for (const Particle& p : particles) { addParticle(p); } @@ -168,7 +157,6 @@ void LinkedCellsContainer::removeParticle(const Particle &p) { DEBUG_PRINT_FMT( "Removed particle with coords ({}, {}, {}) from cell index: {}", p.getX()[0], p.getX()[1], p.getX()[2], index) - // TODO : throw std::runtime_error("Not implemented remove Partice."); } std::vector LinkedCellsContainer::getParticles() { @@ -200,32 +188,23 @@ void LinkedCellsContainer::imposeInvariant() { SpdWrapper::get()->error("Nullptr found"); continue; } - const std::size_t shouldBeIndex = dvec3ToCellIndex((*it)->getX()); - if (shouldBeIndex == index) { + const std::size_t should_be_index = dvec3ToCellIndex((*it)->getX()); + if (should_be_index == index) { ++it; continue; } - // SpdWrapper::get()->info("Imposing on partice with id {}", it->getId()); - ivec3 should_be_cell = cellIndexToCoord(shouldBeIndex); - // SpdWrapper::get()->info( - // "Trying to register p {} at pos [{}, {}, {}] in cell [{}, {}, {}]", - // (*it)->getId(), (*it)->getX()[0], (*it)->getX()[1], - // (*it)->getX()[2], should_be_cell[0], should_be_cell[1], - // should_be_cell[2]); + const ivec3 should_be_cell = cellIndexToCoord(should_be_index); if (!isValidCellCoordinate(should_be_cell)) { std::cout << (*it)->getX()[0] << ", " << (*it)->getX()[1] << ", " << (*it)->getX()[2] << std::endl; } - cells_[shouldBeIndex].push_back(*it); + cells_[should_be_index].push_back(*it); it = cells_[index].erase(it); } } - // SpdWrapper::get()->info("Registered Particles in new cell"); - - // apply boundary condition - // it is assumed that GhostParticles do not have to persist, so we dont have + // it is assumed that GhostParticles do not have to persist, so we don't have // to iterate over the halo cells of Reflective Boundaries for (size_t dimension = 0; dimension < 6; ++dimension) { @@ -276,7 +255,6 @@ void LinkedCellsContainer::pairIterator( // between values // - direction of traversal: z, y, x - // go over all cell indices for (std::size_t cell_index = 0; cell_index < cells_.size(); cell_index++) { std::vector cell_particles = cells_[cell_index]; @@ -287,7 +265,6 @@ void LinkedCellsContainer::pairIterator( cell_index, cell_coordinate[0], cell_coordinate[1], cell_coordinate[2], isHalo(cell_index)) - // iterate over particles inside cell for (std::size_t i = 0; i < cell_particles.size(); ++i) { for (std::size_t j = i + 1; j < cell_particles.size(); ++j) { const dvec3 p = cell_particles[i]->getX(); @@ -297,8 +274,6 @@ void LinkedCellsContainer::pairIterator( continue; } f(*cell_particles[i], *cell_particles[j]); - // SpdWrapper::get()->info("Index pair {}/{}", cellParticles[i].getId(), - // cellParticles[j].getId()); DEBUG_PRINT_FMT("Intra cell pair: ({}, {})", cell_particles[i]->getId(), cell_particles[j]->getId()); } @@ -324,7 +299,6 @@ void LinkedCellsContainer::pairIterator( neighbour_index, neighbour_coord[0], neighbour_coord[1], neighbour_coord[2], offset[0], offset[1], offset[2]); - // go over all pairs with neighbour particles std::vector &neighbour_particles = cells_[neighbour_index]; if (neighbour_particles.empty()) continue; @@ -354,7 +328,6 @@ void LinkedCellsContainer::computeInteractiveForcesForceBuffer( #else int num_threads = 1; #endif - // SpdWrapper::get()->critical("num threads: {}", num_threads); std::vector> force_buffers( num_threads, std::vector(particles_.size(), {0, 0, 0})); #ifdef _OPENMP @@ -369,14 +342,11 @@ void LinkedCellsContainer::computeInteractiveForcesForceBuffer( int thread_id = 0; std::vector &force_buffer = force_buffers[thread_id]; #endif - // SpdWrapper::get()->critical("threadid: {}", thread_id); - ivec3 cell_coordinate = cellIndexToCoord(cell_index); DEBUG_PRINT_FMT("cell index: {}; coord = ({}, {}, {}); halo? = {}", cell_index, cell_coordinate[0], cell_coordinate[1], cell_coordinate[2], isHalo(cell_index)) - // iterate over particles inside cell for (std::size_t i = 0; i < cell_particles.size(); ++i) { for (std::size_t j = i + 1; j < cell_particles.size(); ++j) { const dvec3 p = cell_particles[i]->getX(); @@ -387,16 +357,11 @@ void LinkedCellsContainer::computeInteractiveForcesForceBuffer( dvec3 f12 = {0, 0, 0}; for (auto &force : interactive_forces) { - // INFO("IN LOOOOPS") dvec3 ftmp = force->directionalForce(*cell_particles[i], *cell_particles[j]); - // InfoVec("computed force ", ftmp); f12 = f12 + ftmp; } - // SpdWrapper::get()->critical("f12: {}, {}, {}", f12[0], f12[1], - // f12[2]); - force_buffer[cell_particles[i]->getId()] = force_buffer[cell_particles[i]->getId()] + f12; force_buffer[cell_particles[j]->getId()] = @@ -428,8 +393,8 @@ void LinkedCellsContainer::computeInteractiveForcesForceBuffer( std::vector &neighbour_particles = cells_[neighbour_index]; if (neighbour_particles.empty()) continue; - for (auto &cell_particle : cell_particles) { - for (auto &neighbour_particle : neighbour_particles) { + for (const auto &cell_particle : cell_particles) { + for (const auto &neighbour_particle : neighbour_particles) { auto p = cell_particle->getX(); auto q = neighbour_particle->getX(); @@ -438,16 +403,11 @@ void LinkedCellsContainer::computeInteractiveForcesForceBuffer( continue; dvec3 f12 = {0, 0, 0}; - // SpdWrapper::get()->critical("interactive forces size: {}", - // interactive_forces.size()); for (auto &force : interactive_forces) { f12 = f12 + force->directionalForce(*cell_particle, *neighbour_particle); } - // SpdWrapper::get()->critical("f12 (2): {}, {}, {}", f12[0], f12[1], - // f12[2]); - force_buffer[cell_particle->getId()] = force_buffer[cell_particle->getId()] + f12; force_buffer[neighbour_particle->getId()] = @@ -458,7 +418,6 @@ void LinkedCellsContainer::computeInteractiveForcesForceBuffer( } #ifdef _OPENMP #pragma omp barrier -// #pragma omp parallel for schedule(static) #endif // for some reason parallelising this makes it slower, no matter which @@ -468,7 +427,6 @@ void LinkedCellsContainer::computeInteractiveForcesForceBuffer( for (size_t i = 1; i < num_threads; i++) { // #pragma omp critical { force_buffers[0][j] = force_buffers[0][j] + force_buffers[i][j]; } - // SpdWrapper::get()->critical("forcebuffer[{}][{}] = {}, {}, {}", i, j, } } // #pragma omp barrier @@ -486,7 +444,6 @@ void LinkedCellsContainer::boundaryIterator( const std::function &f) { for (std::size_t index = 0; index < cells_.size(); index++) { if (!isBoundary(index)) continue; - for (const auto &p : cells_[index]) { f(*p); } @@ -497,8 +454,7 @@ void LinkedCellsContainer::haloIterator( const std::function &f) { for (std::size_t index = 0; index < cells_.size(); index++) { if (!isHalo(index)) continue; - - for (auto &p : cells_[index]) { + for (const auto &p : cells_[index]) { f(*p); } } @@ -533,7 +489,6 @@ void LinkedCellsContainer::computeInteractiveForcesC18( neighbour_force = neighbour_force + force->directionalForce(*p, *q); } force_accum = force_accum + neighbour_force; - // p->addF(neighbour_force); q->subF(neighbour_force); DEBUG_PRINT_FMT("Intra cell pair: ({}, {})", p->getType(), q->getType()); @@ -581,7 +536,6 @@ void LinkedCellsContainer::computeInteractiveForcesC18( force->directionalForce(*cell_particle, *neighbour_particle); } force_accum = force_accum + neighbour_force; - // cell_particle->addF(neighbour_force); neighbour_particle->subF(neighbour_force); DEBUG_PRINT_FMT("Cross cell pair: ({}, {})", cell_particle->getId(), neighbour_particle->getId()) @@ -780,11 +734,11 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { new_pos[problematic_dimension] += domain_[problematic_dimension] * (problematic_dimension_direction % 2 == 0 ? 1 : -1); - const std::size_t shouldBeIndex = dvec3ToCellIndex(new_pos); + const std::size_t should_be_index = dvec3ToCellIndex(new_pos); (*it)->setX(new_pos); // TODO #pragma omp critical - cells_[shouldBeIndex].push_back(*it); + cells_[should_be_index].push_back(*it); } // TODO #pragma omp critical { @@ -828,8 +782,8 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { // iterate over all pairs and calculate force - for (auto &p : cells_[cell_index]) { - for (auto &q : cells_[adjacent_cell_index]) { + for (const auto &p : cells_[cell_index]) { + for (const auto &q : cells_[adjacent_cell_index]) { // distance check const dvec3 accounted_particle_distance = q->getX() - p->getX() + particle_distance_offset; @@ -856,20 +810,6 @@ std::tuple LinkedCellsContainer::reflectiveWarpAround( const ivec3 cell_coordinate, const std::size_t raw_dimension) const { dvec3 offset = {0, 0, 0}; - // if (raw_dimension == yhigh && - // boundaries[xlow] == LinkedCellsConfig::Periodic && - // boundaries[ylow] == LinkedCellsConfig::Periodic && - // (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count[1] - 2)) - // { - // // both dimensions are periodic -> make sure that corner cells are valid - // // only once! skip this for the y dimension, since it was already - // calculated - // // in the x dimension - // - // DEBUG_PRINT("cell should not be warped"); - // return std::make_tuple(false, cell_coordinate, offset); - // } - if (isDoubleCorner(cell_coordinate, raw_dimension)) { DEBUG_PRINT("cell should not be warped"); return std::make_tuple(false, cell_coordinate, offset); @@ -940,22 +880,13 @@ bool LinkedCellsContainer::isDoubleCorner( } if (edge_of_x_dimensions_counter < 2) { - // SpdWrapper::get()->info("[{}, {}, {}] is not a corner!", - // cell_coordinate[0], - // cell_coordinate[1], cell_coordinate[2]); return false; } - // SpdWrapper::get()->info("[{}, {}, {}] is a corner!", cell_coordinate[0], - // cell_coordinate[1], cell_coordinate[2]); - // TODO: make beautiful - // lookup table via some if statements - // ugly, but best I could think of if (boundaries_[xlow] == LinkedCellsConfig::Periodic && boundaries_[ylow] == LinkedCellsConfig::Periodic && boundaries_[zlow] != LinkedCellsConfig::Periodic) { // 110 - // SpdWrapper::get()->info("isDoubleCorner - xlow ylow !zlow"); if (raw_dimension == yhigh && (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count_[0] - 2)) { return true; @@ -966,7 +897,6 @@ bool LinkedCellsContainer::isDoubleCorner( boundaries_[ylow] != LinkedCellsConfig::Periodic && boundaries_[zlow] == LinkedCellsConfig::Periodic) { // 101 - // SpdWrapper::get()->info("isDoubleCorner - xlow !ylow zlow"); if (raw_dimension == zhigh && (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count_[0] - 2)) { return true; @@ -977,7 +907,6 @@ bool LinkedCellsContainer::isDoubleCorner( boundaries_[ylow] == LinkedCellsConfig::Periodic && boundaries_[zlow] == LinkedCellsConfig::Periodic) { // 011 - // SpdWrapper::get()->info("isDoubleCorner - !xlow ylow zlow"); if (raw_dimension == zhigh && (cell_coordinate[1] == -1 || cell_coordinate[1] == cell_count_[1] - 2)) { return true; @@ -988,7 +917,6 @@ bool LinkedCellsContainer::isDoubleCorner( boundaries_[ylow] == LinkedCellsConfig::Periodic && boundaries_[zlow] == LinkedCellsConfig::Periodic) { // 111 - // SpdWrapper::get()->info("isDoubleCorner - xlow ylow zlow"); if (raw_dimension == yhigh && (cell_coordinate[0] == -1 || cell_coordinate[0] == cell_count_[0] - 2)) { return true; @@ -1007,10 +935,6 @@ bool LinkedCellsContainer::isDoubleCorner( } void LinkedCellsContainer::setNeighbourReferences() { - // auto p3 = &particles_[0]; - // std::cout << "in setNeighbours Particle 1 has reference location " << p3 - // << std::endl; - for (Particle *p : getParticles()) { std::vector> new_neighbours{}; @@ -1022,13 +946,6 @@ void LinkedCellsContainer::setNeighbourReferences() { auto *pointer = (size_t *)p2; new_neighbours.emplace_back(diag, (size_t)pointer); } - - // if (new_p->getId() == 0) { - // size_t *pointer = (size_t *)new_p; - // std::cout << "P0 is at " << new_p << " or " << pointer << " or " - // << ((size_t)(pointer)) << std::endl; - // std::cout << "P0 is at actually at " << p3 << std::endl; - // } } } diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index c97da525..a26a8a3c 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -171,7 +171,7 @@ class LinkedCellsContainer final : public ParticleContainer { * @param p Particle to be added * @note Does not impose the invariant automatically! */ - void addParticle(Particle& p); + void addParticle(const Particle& p); public: /** @@ -500,22 +500,21 @@ class LinkedCellsContainer final : public ParticleContainer { */ void setNeighbourReferences(); + /** + * @brief initializes the C18 schema colours, os their directions, onto the + * cells_ vector. With stride {2,3,3}. + */ void initializeC18Schema() { - INFO_FMT("Cells_size : {}", cells_.size()); - for (auto start_offset : c_18_schema_) { - // std::vector*> iterators; std::vector iterators; for (int cx = start_offset[0]; cx <= cell_count_[0]; cx += 2) { for (int cy = start_offset[1]; cy <= cell_count_[1]; cy += 3) { for (int cz = start_offset[2]; cz <= cell_count_[2]; cz += 3) { - // INFO_FMT("Cell index {} {} {}", cx, cy, cz); if (!isValidCellCoordinate({cx, cy, cz})) { continue; } auto cell_index = cellCoordToIndex({cx, cy, cz}); iterators.push_back(cell_index); - // iterators.push_back(&cells_.at(cellCoordToIndex({cx, cy, cz}))); } } } diff --git a/src/defs/containers/ParticleContainer.h b/src/defs/containers/ParticleContainer.h index a2ee99da..801e300b 100644 --- a/src/defs/containers/ParticleContainer.h +++ b/src/defs/containers/ParticleContainer.h @@ -91,6 +91,11 @@ class ParticleContainer { virtual void computeSingularForces( const std::vector>& singular_forces) = 0; + /** + * @brief Returns the kinetic energy of the system, E_kin = 1/2 \sum_i^n m_i * + * + * @return kinetic energy of the system + */ virtual double getKineticEnergy() = 0; virtual void incrementTime() { this->current_time++; } @@ -104,7 +109,7 @@ class ParticleContainer { [[nodiscard]] virtual size_t getParticleCount() = 0; /** - * @brief the exact number of current speical particles, updated accordingly + * @brief the exact number of current special particles, updated accordingly * @return the current count of special particles left in the simulation */ [[nodiscard]] virtual size_t getSpecialParticleCount() = 0; diff --git a/src/forces/HarmonicForce.cpp b/src/forces/HarmonicForce.cpp index 06184798..49b9a386 100644 --- a/src/forces/HarmonicForce.cpp +++ b/src/forces/HarmonicForce.cpp @@ -4,14 +4,13 @@ #include "HarmonicForce.h" -#include "debug/debug_print.h" #include "utils/ArrayUtils.h" #include "utils/SpdWrapper.h" dvec3 HarmonicForce::applyForce(const Particle& p) const { dvec3 force_acc = {0.0, 0.0, 0.0}; for (auto [is_diagonal, particle_ptr] : p.getNeighbours()) { - auto* p2 = reinterpret_cast(particle_ptr); + const auto* p2 = reinterpret_cast(particle_ptr); dvec3 rv = p2->getX() - p.getX(); const double r = ArrayUtils::L2Norm(rv); dvec3 f = (k_ * (r - (is_diagonal ? sr_0_ : r_0_))) * ((1.0 / r) * rv); diff --git a/src/forces/HarmonicForce.h b/src/forces/HarmonicForce.h index dc60b975..6e523147 100644 --- a/src/forces/HarmonicForce.h +++ b/src/forces/HarmonicForce.h @@ -1,7 +1,6 @@ // // Created by jkr on 12/23/24. // - #ifndef HARMONICFORCE_H #define HARMONICFORCE_H #include diff --git a/src/forces/IndexForce.cpp b/src/forces/IndexForce.cpp index 677df0c8..6c9d319b 100644 --- a/src/forces/IndexForce.cpp +++ b/src/forces/IndexForce.cpp @@ -1,19 +1,11 @@ // // Created by jkr on 12/26/24. // - #include "IndexForce.h" -#include "debug/debug_print.h" -#include "iostream" - -// TODO: time -// Disgusting O(n * k * l) search dvec3 IndexForce::applyForce(Particle &p, const double sim_time) const { - // InfoVec("Force vals", force_values_); if (sim_time < time_) { return force_values_; } - return {0.0, 0.0, 0.0}; } \ No newline at end of file diff --git a/src/forces/IndexForce.h b/src/forces/IndexForce.h index 862e980b..1a31ed20 100644 --- a/src/forces/IndexForce.h +++ b/src/forces/IndexForce.h @@ -9,9 +9,22 @@ #include "defs/containers/ParticleContainer.h" +/** + * Holds the Index Force. Index force acts on cuboid coordinates specified + * before the simulation + */ class IndexForce { + /** + * The particle ids that are ultimately calculated in the membrane generator + */ std::vector indeces_{}; + /** + * The time until which the force is active + */ double time_{}; + /** + * The value of the actual force that is then added + */ dvec3 force_values_{}; public: @@ -20,9 +33,19 @@ class IndexForce { : indeces_(ids), time_(time), force_values_(force_values) {} IndexForce() = default; + /** + * @calculates the index force on the specified particle + * @param p the particle on where the force is applied + * @param sim_time the current time of the simulation + * @return the force vector thats applied (0 if sime_time > time_) + */ dvec3 applyForce(Particle& p, double sim_time) const; - [[nodiscard]] std::vector getIndeces() const { return indeces_; } + /** + * Returns the ids on which the force has to act + * @return the particle ID indices of the force + */ + [[nodiscard]] std::vector getIndices() const { return indeces_; } }; #endif // INDEXFORCE_H diff --git a/src/forces/LennardJones.cpp b/src/forces/LennardJones.cpp index b3cc5a8c..22f92cf9 100644 --- a/src/forces/LennardJones.cpp +++ b/src/forces/LennardJones.cpp @@ -3,11 +3,10 @@ // #include "LennardJones.h" -#include "utils/ArrayUtils.h" // do not remove this even if clion copes about it +#include "utils/ArrayUtils.h" #include "utils/SpdWrapper.h" dvec3 LennardJones::directionalForce(Particle& p1, Particle& p2) const { - //SpdWrapper::get()->error("huhu"); const dvec3 r = p2.getX() - p1.getX(); const double r_squared = r[0] * r[0] + r[1] * r[1] + r[2] * r[2]; const double sigma_squared_div_r_squared = diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index 93a1114a..cb8f5c95 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -242,7 +242,7 @@ void XmlReader::read(std::vector& particles, membranes.epsilon(), membranes.sigma(), membranes.type(), twoD, simulation_parameters.index_force_configs[0].indeces); mg.generate(particles); - std::vector ids = mg.getIndeces(); + std::vector ids = mg.getIndices(); simulation_parameters.index_force_configs[0].ids = ids; if (std::holds_alternative( simulation_parameters.container_data)) { diff --git a/tests/IndexForceTest.cpp b/tests/IndexForceTest.cpp index 76135dc6..caba3c45 100644 --- a/tests/IndexForceTest.cpp +++ b/tests/IndexForceTest.cpp @@ -25,14 +25,14 @@ TEST(IndexForce, single_index) { DVEC3_NEAR(particle.getF(), {0, 0, 0}, "force not zero"); } for (Particle &particle : particles) { - for (const auto index : index_force.getIndeces()) { + for (const auto index : index_force.getIndices()) { if (particle.getId() == index) { particle.addF(index_force.applyForce(particle, time)); } } } for (Particle &particle : particles) { - for (const auto index : index_force.getIndeces()) { + for (const auto index : index_force.getIndices()) { if (particle.getId() == index) { DVEC3_NEAR(particle.getF(), {0.8, 0, 0}, "force"); } else { From c9b877bd25121ad4ca1a749bde0280b8d5d4ea00 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 30 Jan 2025 23:24:22 +0100 Subject: [PATCH 113/136] finish renaming and cleaning, almost all docs --- src/MolSim.cpp | 41 ---------------------------- src/forces/SingularGravity.h | 14 ++++++---- src/forces/TruncatedLennardJones.cpp | 3 -- src/forces/TruncatedLennardJones.h | 10 +++++++ src/io/CLArgumentParser.cpp | 7 ++--- src/io/file/in/xml/XmlReader.cpp | 6 ++-- src/io/file/in/xml/XmlReader.h | 6 ++-- src/io/file/out/CSVWriter.h | 23 ++++++++++++---- src/io/file/out/XmlWriter.cpp | 2 +- 9 files changed, 45 insertions(+), 67 deletions(-) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 95397f4c..446653ff 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -138,25 +138,8 @@ int main(const int argc, char* argv[]) { output_directory + arguments.statistics_config.density_output_location, output_directory + arguments.statistics_config.velocity_output_location); #endif - // auto p2 = container->getParticles()[1]; - // for (auto [diag, ref] : p2->getNeighbours()) { - // auto dings = reinterpret_cast(ref); - // if (dings->getId() == 0) { - // SpdWrapper::get()->info( - // "Neighbour 0 from Particle 1 has reference location {}", ref); - // } - // } while (current_time <= arguments.t_end) { - // TODO REMOVE - // if (iteration == 100) { - // SpdWrapper::get()->info("test test"); - // std::cout << "ahhh" << std::endl; - // container->singleIterator([](Particle& p) { - // // SpdWrapper::get()->info("particle {} at [{}, {}, {}]", p.getId(), - // // p.getX()[0], p.getX()[1], p.getX()[2]); - // }); - // } verlet_integrator.step(*container); if (arguments.use_thermostat) { @@ -184,30 +167,6 @@ int main(const int argc, char* argv[]) { #endif particle_updates += container->getParticleCount(); - /* - if (iteration % 100 == 0) { - container->singleIterator([](Particle& p) { - if (p.getId() == 0) { - InfoVec("0 Position", p.getX()); - InfoVec("0 Velocity", p.getV()); - InfoVec("0 Force", p.getF()); - } - if (p.getId() == 823) { - InfoVec("823 Position", p.getX()); - InfoVec("823 Velocity", p.getV()); - InfoVec("823 Force", p.getF()); - } - - if (p.getId() == 874) { - InfoVec("874 Position", p.getX()); - InfoVec("874 Velocity", p.getV()); - InfoVec("874 Force", p.getF()); - SpdWrapper::get()->info( - "---------------------------------------------"); - } - }); - } - */ #ifndef BENCHMARK if (current_time >= next_output_time) { diff --git a/src/forces/SingularGravity.h b/src/forces/SingularGravity.h index 12ed40a9..5c22b8bf 100644 --- a/src/forces/SingularGravity.h +++ b/src/forces/SingularGravity.h @@ -8,26 +8,28 @@ /** * @brief Globally acts on each particle using the gravitational constant g in - * the y direction + * the specified axis direction [0 : x, 1 : y, 2 : z] */ class SingularGravity final : public SingularForce { private: + /** + * The gravitational scaling constant + */ double g_{}; + /** + * The axis on which the force is applied {0 : x, 1 : y, 2 : z} + */ int axis_{}; - public: /** - * * @param g the gravitational coefficient * @param axis the axis 0 - 2 x - z on which gravity acts */ explicit SingularGravity(double g, int axis); - // TODO: do we need to do this modular over the axis? or is it only in y - // direction? /** - * @calculates f_i = p_i.mass * [0,g,0] + * @calculates f_i = p_i.mass * g * 1_{axis} * @param p the particle to act on * @return the force to be added to the particles force */ diff --git a/src/forces/TruncatedLennardJones.cpp b/src/forces/TruncatedLennardJones.cpp index 8930a91c..6c0c084a 100644 --- a/src/forces/TruncatedLennardJones.cpp +++ b/src/forces/TruncatedLennardJones.cpp @@ -4,7 +4,6 @@ #include "TruncatedLennardJones.h" -#include "debug/debug_print.h" #include "utils/ArrayUtils.h" #include "utils/SpdWrapper.h" @@ -13,11 +12,9 @@ dvec3 TruncatedLennardJones::directionalForce(Particle& p1, const dvec3 rv = p2.getX() - p1.getX(); const double r = ArrayUtils::L2Norm(rv); const double sigma = (p1.getSigma() + p2.getSigma()) / 2; - if (r >= sigma * 1.22462048309) { return {0, 0, 0}; } - const double epsilon = std::sqrt(p1.getEpsilon() * p2.getEpsilon()); const double sr = sigma / r; const double sr6 = std::pow(sr, 6); diff --git a/src/forces/TruncatedLennardJones.h b/src/forces/TruncatedLennardJones.h index 0ddeb829..4c4e5b4d 100644 --- a/src/forces/TruncatedLennardJones.h +++ b/src/forces/TruncatedLennardJones.h @@ -6,10 +6,20 @@ #define TRUNCATEDLENNARDJONES_H #include "InteractiveForce.h" +/** + * Repulsive Lennard Jones force that is truncated at 2^(1/6) * sigma + */ class TruncatedLennardJones final : public InteractiveForce { public: explicit TruncatedLennardJones() = default; + /** + * @brief calculates the repulsive part of the lennard jones force between two + * particles if they are close enough, 0 else. + * @param p1 source particle + * @param p2 target particle + * @return force from particle 1 to particle 2 + */ dvec3 directionalForce(Particle& p1, Particle& p2) const override; }; diff --git a/src/io/CLArgumentParser.cpp b/src/io/CLArgumentParser.cpp index b275d2e8..159e790b 100644 --- a/src/io/CLArgumentParser.cpp +++ b/src/io/CLArgumentParser.cpp @@ -40,7 +40,8 @@ std::tuple CLArgumentParser::parse( throw std::invalid_argument("invalid argument for option -" + std::string(1, static_cast(opt))); } - SpdWrapper::get()->info("Parsing -{} opt, {} optind", (char)opt, option_index); + SpdWrapper::get()->info("Parsing -{} opt, {} optind", + static_cast(opt), option_index); switch (opt) { case 'h': printUsage("Display Help page, no execution", argv[0]); @@ -80,8 +81,7 @@ std::tuple CLArgumentParser::parse( SpdWrapper::get()->info("Resetting getopt vars ... "); - optind = - 0; // Reset position for GNU - so techically this should work everywhere + optind = 0; // Reset position optarg = nullptr; // Reset argument pointer optopt = 0; // Reset last option character @@ -90,7 +90,6 @@ std::tuple CLArgumentParser::parse( void CLArgumentParser::validateInputFile( const std::filesystem::path &file_path) { - SpdWrapper::get()->warn("Validating input file: {}", file_path.string()); if (!exists(file_path) || is_directory(file_path)) { diff --git a/src/io/file/in/xml/XmlReader.cpp b/src/io/file/in/xml/XmlReader.cpp index cb8f5c95..22bf070e 100644 --- a/src/io/file/in/xml/XmlReader.cpp +++ b/src/io/file/in/xml/XmlReader.cpp @@ -22,7 +22,7 @@ void XmlReader::read(std::vector& particles, const std::string& filepath, Arguments& simulation_parameters) { const std::filesystem::path path(filepath); - validate_path(path, ".xml", "Simulation input"); + validatePath(path, ".xml", "Simulation input"); try { const std::unique_ptr<::simulation> config = simulation_(filepath); INFO_FMT("Reading XML file {}", filepath); @@ -285,7 +285,7 @@ void XmlReader::read(std::vector& particles, void XmlReader::loadCheckpoint(const std::string& _filepath, std::vector& particles) { const std::filesystem::path filepath(_filepath); - validate_path(filepath, ".xml", "checkpoint"); + validatePath(filepath, ".xml", "checkpoint"); try { DEBUG_PRINT("Found checkpoint file"); const std::unique_ptr<::CheckpointType> checkpoint = Checkpoint(filepath); @@ -320,7 +320,7 @@ void XmlReader::loadCheckpointMembrane(const std::string& _filepath, std::vector& particles) { INFO("Loading membrane checkpoint") const std::filesystem::path filepath(_filepath); - validate_path(filepath, ".xml", "checkpoint"); + validatePath(filepath, ".xml", "checkpoint"); try { DEBUG_PRINT("Found checkpoint file"); const std::unique_ptr<::CheckpointType> checkpoint = Checkpoint(filepath); diff --git a/src/io/file/in/xml/XmlReader.h b/src/io/file/in/xml/XmlReader.h index 807374e1..2b57c8a5 100644 --- a/src/io/file/in/xml/XmlReader.h +++ b/src/io/file/in/xml/XmlReader.h @@ -75,7 +75,7 @@ inline void validateStatisticsInput(const StatisticsConfig& stats) { * @param extension the desired file extension * @param type the type of file you are checking (Input, checkpoint, etc) */ -inline void validate_path(const std::filesystem::path& path, +inline void validatePath(const std::filesystem::path& path, const std::string& extension, const std::string& type) { if (!exists(path)) { @@ -96,8 +96,8 @@ inline void validate_path(const std::filesystem::path& path, * specification * @return the enum type for arguments */ -template -LinkedCellsConfig::BoundaryType toBoundaryType(const BT& boundary_type); +template +LinkedCellsConfig::BoundaryType toBoundaryType(const Bt& boundary_type); /** * @brief translates a vector from the xml parser to a valid "standard" c++ type diff --git a/src/io/file/out/CSVWriter.h b/src/io/file/out/CSVWriter.h index 8717ab4f..54da4b83 100644 --- a/src/io/file/out/CSVWriter.h +++ b/src/io/file/out/CSVWriter.h @@ -7,10 +7,17 @@ #include "utils/SpdWrapper.h" +/** + * Writes to any csv file + */ class CSVWriter { std::ofstream file_; public: + /** + * Checks if the given file is open + * @param file_name the target file + */ explicit CSVWriter(const std::string& file_name) { SpdWrapper::get()->info("Opening {}...", file_name); file_.open(file_name); @@ -20,10 +27,13 @@ class CSVWriter { } } - ~CSVWriter() { - closeFile(); - } + ~CSVWriter() { closeFile(); } + /** + * @brief writes a vector of data into a csv + * @param time timestamp for data in the 0th column + * @param data the data that is written + */ void writeLine(const double time, const std::vector& data) { file_ << time << ","; for (size_t i = 0; i < data.size(); ++i) { @@ -36,7 +46,8 @@ class CSVWriter { file_.flush(); } - void closeFile() { - file_.close(); - } + /** + * closes the specified file + */ + void closeFile() { file_.close(); } }; diff --git a/src/io/file/out/XmlWriter.cpp b/src/io/file/out/XmlWriter.cpp index a3f1bd10..7379b475 100644 --- a/src/io/file/out/XmlWriter.cpp +++ b/src/io/file/out/XmlWriter.cpp @@ -15,7 +15,7 @@ XmlWriter::XmlWriter() = default; XmlWriter::~XmlWriter() = default; template -inline XmlType wrapVec(const VecType& vec) { +XmlType wrapVec(const VecType& vec) { XmlType xml_vec{vec[0], vec[1], vec[2]}; return xml_vec; } From 720e71a78143f48b5441c7f0f6ef887d9a040679 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Thu, 30 Jan 2025 23:49:50 +0100 Subject: [PATCH 114/136] removed most dead code, removed most useless comments --- src/MolSim.cpp | 20 ++------------------ src/utils/Statistics.h | 1 - 2 files changed, 2 insertions(+), 19 deletions(-) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 446653ff..95692e2e 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -34,7 +34,6 @@ int main(const int argc, char* argv[]) { printConfiguration(arguments); SpdWrapper::get()->info("Step size: {}", step_size); - // TODO: delte in config std::vector> index_forces; for (const auto& config : arguments.index_force_configs) { const auto& [coords, ids, time, force_values] = config; @@ -47,19 +46,10 @@ int main(const int argc, char* argv[]) { if (std::holds_alternative(arguments.container_data)) { auto& linked_cells_data = std::get(arguments.container_data); - // TODO what is this is it necessary? - // linked_cells_data.particle_count = particles.size(); - // linked_cells_data.special_particle_count = - // std::count_if(particles.begin(), particles.end(), - // [](const Particle& p) { return p.getType() < 0; }); + container = std::make_unique(linked_cells_data); - // auto q = particles[0]; - // std::cout << "Particle " << q.getId() << " is at mem " << q << std::endl; container->addParticles(particles); - // auto p = container->getParticles()[0]; - // std::cout << "Particle " << p->getId() << " is at mem " << p << - // std::endl; container->imposeInvariant(); } else if (std::holds_alternative( @@ -128,9 +118,8 @@ int main(const int argc, char* argv[]) { int writes = 0; int percentage = 0; double next_output_time = 0; - spdlog::stopwatch stopwatch; // TODO whats up with this? + spdlog::stopwatch stopwatch; auto time_of_last_mups = start_time; - // TODO breaks sometimes i think it has to do with paths? Statistics statistics( arguments.statistics_config.x_bins, arguments.statistics_config.y_bins, @@ -140,7 +129,6 @@ int main(const int argc, char* argv[]) { #endif while (current_time <= arguments.t_end) { - verlet_integrator.step(*container); if (arguments.use_thermostat) { if (iteration % thermostat->getNThermostat() == 0 && iteration > 0) { @@ -196,7 +184,6 @@ int main(const int argc, char* argv[]) { current_time_hrc - time_of_last_mups) .count(); - // TODO can we solve narrowing conversion? i dont think so double mmups = particle_updates * (1.0 / static_cast(microseconds)); time_of_last_mups = current_time_hrc; @@ -212,7 +199,6 @@ int main(const int argc, char* argv[]) { percentage++; } } - // TODO breaks on membrane branch idk why if (arguments.statistics_config.calc_stats && iteration % arguments.statistics_config.output_interval == 0) { @@ -221,7 +207,6 @@ int main(const int argc, char* argv[]) { #endif iteration++; current_time = arguments.delta_t * iteration; - // SpdWrapper::get()->info("Iteration {}", iteration); } // Writes the finished simulations particle state into a checkpoint file @@ -244,7 +229,6 @@ int main(const int argc, char* argv[]) { std::cout << "MMUPS: " << mmups << std::endl; #ifndef BENCHMARK - // TODO statistics.closeFiles(); #endif SpdWrapper::get()->info("Output written. Terminating..."); diff --git a/src/utils/Statistics.h b/src/utils/Statistics.h index d86e2338..3ff9f21a 100644 --- a/src/utils/Statistics.h +++ b/src/utils/Statistics.h @@ -3,7 +3,6 @@ // #pragma once - #include #include "io/file/out/CSVWriter.h" From 849e4829ec0671186c0a4ff14729c58164444037 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Fri, 31 Jan 2025 00:17:44 +0100 Subject: [PATCH 115/136] some fixes --- src/MolSim.cpp | 4 ++-- src/defs/containers/DirectSumContainer.cpp | 5 +++-- src/defs/containers/DirectSumContainer.h | 6 +++--- src/defs/containers/LinkedCellsContainer.cpp | 6 +++--- src/defs/containers/LinkedCellsContainer.h | 2 ++ 5 files changed, 13 insertions(+), 10 deletions(-) diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 95692e2e..614b91d6 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -141,12 +141,12 @@ int main(const int argc, char* argv[]) { } #ifdef BENCHMARK // these are the first 1000 iterations for the contest - if (iteration == 10000) { + if (iteration == 1000) { const auto first_1_k = std::chrono::high_resolution_clock::now(); const std::chrono::duration elapsed = first_1_k - start_time; std::cout << "First 10k iterations took: " << elapsed.count() << " seconds" << std::endl; - const auto mups = static_cast(number_of_particles) * 10000 * + const auto mups = static_cast(number_of_particles) * 1000 * (1.0 / elapsed.count()); std::cout << "MMUPS for first 10k iterations: " << mups * (1.0 / 1e6) << std::endl; diff --git a/src/defs/containers/DirectSumContainer.cpp b/src/defs/containers/DirectSumContainer.cpp index 30d85a5e..cbff13dd 100644 --- a/src/defs/containers/DirectSumContainer.cpp +++ b/src/defs/containers/DirectSumContainer.cpp @@ -34,7 +34,7 @@ void DirectSumContainer::addParticle(const Particle& p) { } void DirectSumContainer::addParticles(const std::vector& particles) { - for (Particle p : particles) { + for (const Particle& p : particles) { addParticle(p); } } @@ -104,7 +104,8 @@ ivec3 DirectSumContainer::getDomain() { void DirectSumContainer::computeInteractiveForcesC18( const std::vector>& interactive_forces) { - SpdWrapper::get()->warn("DirectSumContainer does not parallelize"); + SpdWrapper::get()->warn( + "DirectSumContainer does not parallelize and does not use C18"); for (size_t i = 0; i < particles_.size(); ++i) { dvec3 force_accum = {0.0, 0.0, 0.0}; for (size_t j = i + 1; j < particles_.size(); ++j) { diff --git a/src/defs/containers/DirectSumContainer.h b/src/defs/containers/DirectSumContainer.h index 736bb6d7..07e5ef33 100644 --- a/src/defs/containers/DirectSumContainer.h +++ b/src/defs/containers/DirectSumContainer.h @@ -87,16 +87,16 @@ class DirectSumContainer final : public ParticleContainer { const std::function& f) override; /** - * @brief does not use parallelization nor c18 coloring + * @brief does not use parallelization nor c18 coloring, done because of + * pattern and inheritance * @param interactive_forces */ [[deprecated]] void computeInteractiveForcesC18( const std::vector>& interactive_forces) override; - // TODO /** - * does not use parallelization + * does not use parallelization, done because of inheritance and pattern * @param interactive_forces */ [[deprecated]] void computeInteractiveForcesForceBuffer( diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index 2db74ef8..e6f5c7c3 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -126,7 +126,7 @@ void LinkedCellsContainer::addParticle(const Particle &p) { void LinkedCellsContainer::addParticles( const std::vector &particles) { particles_.reserve(particles.size()); - for (const Particle& p : particles) { + for (const Particle &p : particles) { addParticle(p); } @@ -340,8 +340,8 @@ void LinkedCellsContainer::computeInteractiveForcesForceBuffer( int thread_id = omp_get_thread_num(); #else int thread_id = 0; - std::vector &force_buffer = force_buffers[thread_id]; #endif + std::vector &force_buffer = force_buffers[thread_id]; ivec3 cell_coordinate = cellIndexToCoord(cell_index); DEBUG_PRINT_FMT("cell index: {}; coord = ({}, {}, {}); halo? = {}", cell_index, cell_coordinate[0], cell_coordinate[1], @@ -424,7 +424,7 @@ void LinkedCellsContainer::computeInteractiveForcesForceBuffer( // approach is used // #pragma omp parallel for collapse(2) for (size_t j = 0; j < particle_count_; j++) { - for (size_t i = 1; i < num_threads; i++) { + for (int i = 1; i < num_threads; i++) { // #pragma omp critical { force_buffers[0][j] = force_buffers[0][j] + force_buffers[i][j]; } } diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index a26a8a3c..97aa350d 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -280,6 +280,8 @@ class LinkedCellsContainer final : public ParticleContainer { /** * @brief Compute interactive forces using the Force Buffer method + * Uses more pragmas than necessary to accommodate single threaded testing + * when openmp is not available * @param interactive_forces */ void computeInteractiveForcesForceBuffer( From 198ec16a519762fb9075c599866febad1c22712c Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Fri, 31 Jan 2025 00:28:03 +0100 Subject: [PATCH 116/136] update --- src/defs/containers/LinkedCellsContainer.h | 12 +----------- 1 file changed, 1 insertion(+), 11 deletions(-) diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index 40546043..15d3cb93 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -3,12 +3,10 @@ #include #include -#include "debug/debug_print.h" #include "defs/Particle.h" #include "defs/Simulation.h" #include "defs/containers/ParticleContainer.h" #include "forces/InteractiveForce.h" -#include "debug/debug_print.h" /** * @brief a particle container with linked cells @@ -96,14 +94,6 @@ class LinkedCellsContainer final : public ParticleContainer { {-1, -1, 1}}}, }}; - std::vector> c18_colours_; - - std::vector c_18_schema_ = { - {-1, -1, -1}, {-1, -1, 0}, {-1, -1, 1}, {-1, 0, -1}, {-1, 0, 0}, - {-1, 0, 1}, {-1, 1, -1}, {-1, 1, 0}, {-1, 1, 1}, {0, -1, -1}, - {0, -1, 0}, {0, -1, 1}, {0, 0, -1}, {0, 0, 0}, {0, 0, 1}, - {0, 1, -1}, {0, 1, 0}, {0, 1, 1}}; - /** * @brief current number of particles */ @@ -324,7 +314,7 @@ class LinkedCellsContainer final : public ParticleContainer { [[nodiscard]] std::array getCellCount() const { return cell_count_; } /** - * @brief Get the dimensions of a all cells in the container + * @brief Get the dimensions of all cells in the container * @return dvec3 of the dimensions of all cells */ [[nodiscard]] dvec3 getCellDim() const { return cell_dim_; } From 7b6ab759c94c297cd81b6a1afbe138099878e4ae Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Fri, 31 Jan 2025 00:32:11 +0100 Subject: [PATCH 117/136] remove logger output and add openmp to build script --- scripts/build | 7 ++++++- src/calc/VerletIntegrator.cpp | 2 -- 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/scripts/build b/scripts/build index 9b52f385..49d89d77 100755 --- a/scripts/build +++ b/scripts/build @@ -14,6 +14,7 @@ help() { RELEASE_TYPE="Release" RUN_TESTS="OFF" ENABLE_BENCHMARK="OFF" +ENABLE_OPENMP="OFF" # parse args for arg in "$@"; do @@ -29,6 +30,10 @@ for arg in "$@"; do then ENABLE_BENCHMARK="ON" echo "enabled benchmarking" + elif [[ $arg == "-p" || $arg == "--parallel" ]] + then + ENABLE_OPENMP="ON" + echo "enabled omp" else RELEASE_TYPE="$arg" printf "changed Release Type to %s\n" "$RELEASE_TYPE" @@ -55,7 +60,7 @@ echo "" start_time=$(date +%s%N) cd "$BUILD_DIR" || exit 1 cmake ../CMakeLists.txt -cmake -DCMAKE_BUILD_TYPE="$RELEASE_TYPE" -DBUILD_TESTS="$RUN_TESTS" -DENABLE_BENCHMARK="$ENABLE_BENCHMARK" . +cmake -DCMAKE_BUILD_TYPE="$RELEASE_TYPE" -DBUILD_TESTS="$RUN_TESTS" -DENABLE_BENCHMARK="$ENABLE_BENCHMARK" -DENABLE_OPENMP="$ENABLE_OPENMP" . echo "" printf "\033[32m--- BUILDING: ---\033[0m\n" diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index d98196a8..8c7627ae 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -42,10 +42,8 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { #ifdef _OPENMP // INFO("Using openmp") if (strategy_ == ParallelStrategy::STRATEGY_2) { - INFO("Using C18") particle_container.computeInteractiveForcesC18(interactive_forces_); } else if (strategy_ == ParallelStrategy::STRATEGY_1) { - INFO("Using Force Buffer") particle_container.computeInteractiveForcesForceBuffer(interactive_forces_); } else { // TODO change maybe particle_container.pairIterator([this](Particle& p, Particle& q) { From 5a42de0f6c0ae4d53e805456bb05ddbd1cf3442f Mon Sep 17 00:00:00 2001 From: Michael Carnuth <115880829+Michael-Carnuth@users.noreply.github.com> Date: Fri, 31 Jan 2025 01:13:14 +0100 Subject: [PATCH 118/136] fixed paths --- Doxyfile | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/Doxyfile b/Doxyfile index a4733151..b6abb684 100644 --- a/Doxyfile +++ b/Doxyfile @@ -557,7 +557,7 @@ WARN_FORMAT = "$file:$line: $text" # and error messages should be written. If left blank the output is written # to stderr. -WARN_LOGFILE = +WARN_LOGFILE = warnings.log #--------------------------------------------------------------------------- # configuration options related to the input files @@ -568,11 +568,11 @@ WARN_LOGFILE = # directories like "/usr/src/myproject". Separate the files or directories # with spaces. -INPUT = ../../src \ - ../../README.md \ +INPUT = ./../src \ + ./../README.md \ -USE_MDFILE_AS_MAINPAGE = ../../README.md +USE_MDFILE_AS_MAINPAGE = ./../README.md # This tag can be used to specify the character encoding of the source files # that doxygen parses. Internally doxygen uses the UTF-8 encoding, which is @@ -649,7 +649,7 @@ EXAMPLE_RECURSIVE = YES # directories that contain image that are included in the documentation (see # the \image command). -IMAGE_PATH = ../../benchmark/graph.png +IMAGE_PATH = ./../benchmark/graph.png # The INPUT_FILTER tag can be used to specify a program that doxygen should # invoke to filter for each input file. Doxygen will invoke the filter program From 9e4fe6fd7900df681ff51bfbbba49f32f3e9d010 Mon Sep 17 00:00:00 2001 From: Michael Carnuth <115880829+Michael-Carnuth@users.noreply.github.com> Date: Fri, 31 Jan 2025 02:12:13 +0100 Subject: [PATCH 119/136] Added doxygen comments and TODOs --- src/utils/Statistics.h | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/src/utils/Statistics.h b/src/utils/Statistics.h index 3ff9f21a..e1aa9ccf 100644 --- a/src/utils/Statistics.h +++ b/src/utils/Statistics.h @@ -8,6 +8,9 @@ #include "io/file/out/CSVWriter.h" #include "utils/ArrayUtils.h" +/** + * @brief Class used to calculate density and velocity profile + */ class Statistics { private: int x_bins_; @@ -20,6 +23,13 @@ class Statistics { double bin_volume_; public: + /** + * @brief Initialize Statistics object + * @param x_bins + * @param y_bins + * @param container + * + */ Statistics(const int x_bins, const int y_bins, ParticleContainer& container, const std::string& density_profile_output_location, const std::string& velocity_profile_output_location) @@ -39,6 +49,7 @@ class Statistics { * The bins can also be along the y axis at the same time for a checkerboard * pattern. The bins are from left to right (x-axis), and for the lines from * down to up (y-axis) + * @param time TODO */ void writeStatistics(const double time) { std::vector> bins(x_bins_ * y_bins_); @@ -87,6 +98,9 @@ class Statistics { velocity_profile_writer_.writeLine(time, velocity_data); } + /** + * @brief Close all open files + */ void closeFiles() { density_profile_writer_.closeFile(); velocity_profile_writer_.closeFile(); From e04b500c79e3ec265fee9e9f4d7f9778bce00fc9 Mon Sep 17 00:00:00 2001 From: Michael Carnuth <115880829+Michael-Carnuth@users.noreply.github.com> Date: Fri, 31 Jan 2025 02:12:23 +0100 Subject: [PATCH 120/136] Added doxygen comments and TODOs --- src/calc/VerletIntegrator.h | 28 +++- src/defs/Generators/MembraneGenerator.h | 2 +- src/defs/Generators/ParticleGenerator.h | 3 + src/defs/Generators/SpheroidGenerator.h | 34 +++++ src/defs/Particle.h | 41 ++++++ src/defs/Simulation.h | 154 ++++++++++++++++++++- src/defs/Thermostat.h | 12 ++ src/defs/containers/DirectSumContainer.h | 13 ++ src/defs/containers/LinkedCellsContainer.h | 16 +++ src/defs/containers/ParticleContainer.h | 6 + src/forces/HarmonicForce.h | 16 +++ src/forces/IndexForce.h | 12 +- src/forces/SingularForce.h | 6 + src/forces/TruncatedLennardJones.h | 5 +- src/io/file/in/xml/XmlReader.h | 7 + src/io/file/out/CSVWriter.h | 8 +- src/io/file/out/XmlWriter.h | 7 +- src/utils/Statistics.h | 9 +- 18 files changed, 364 insertions(+), 15 deletions(-) diff --git a/src/calc/VerletIntegrator.h b/src/calc/VerletIntegrator.h index f118b648..4ed564b5 100644 --- a/src/calc/VerletIntegrator.h +++ b/src/calc/VerletIntegrator.h @@ -16,11 +16,29 @@ */ class VerletIntegrator { protected: + /** + * Vector of applied interactive forces + */ std::vector> interactive_forces_; + /** + * Vector of applied singular forces + */ std::vector> singular_forces_; + /** + * Vector of applied index forces + */ std::vector> index_forces_; + /** + * Time step + */ double delta_t_; + /** + * Current time for index force + */ double current_time_; + /** + * Parallelization strategy used + */ ParallelStrategy strategy_ = ParallelStrategy::STRATEGY_3; public: @@ -31,7 +49,7 @@ class VerletIntegrator { * @param singular_forces singular forces acting on single particles globally * @param delta_t Delta time * @param strategy whether to use C18 or force buffer - * @param index_forces + * @param index_forces Index forces applied each step * @note Since this is an interface, it's invalid */ VerletIntegrator( @@ -46,6 +64,14 @@ class VerletIntegrator { current_time_(0), strategy_(strategy) {}; + /** + * @brief Create Integrator object with Strategy 3 (no OpenMP) + * @param interactive_forces References to the type of force applied each + * iteration + * @param singular_forces singular forces acting on single particles globally + * @param index_forces Index forces applied each step + * @param delta_t Delta time + */ explicit VerletIntegrator( std::vector>& interactive_forces, std::vector>& singular_forces, diff --git a/src/defs/Generators/MembraneGenerator.h b/src/defs/Generators/MembraneGenerator.h index ab59d393..8287ae6f 100644 --- a/src/defs/Generators/MembraneGenerator.h +++ b/src/defs/Generators/MembraneGenerator.h @@ -45,7 +45,7 @@ class MembraneGenerator final : public ParticleGenerator { * @param mv temperature of our system * @param type type of the particle in the system * @param two_d dimension of velocity vector of brownian motion - * @param indices + * @param indices Grid coordinates TODO */ MembraneGenerator(const dvec3 &corner, const std::array &dimensions, double h, double m, diff --git a/src/defs/Generators/ParticleGenerator.h b/src/defs/Generators/ParticleGenerator.h index b59b7e84..d60e479c 100644 --- a/src/defs/Generators/ParticleGenerator.h +++ b/src/defs/Generators/ParticleGenerator.h @@ -12,6 +12,9 @@ */ class ParticleGenerator { public: + /** + * @brief Virtual destructor of Particle generator + */ virtual ~ParticleGenerator() = default; /** diff --git a/src/defs/Generators/SpheroidGenerator.h b/src/defs/Generators/SpheroidGenerator.h index 64fdb5c2..b27a5676 100644 --- a/src/defs/Generators/SpheroidGenerator.h +++ b/src/defs/Generators/SpheroidGenerator.h @@ -17,12 +17,33 @@ class SpheroidGenerator final : public ParticleGenerator { * the radius of the spheroid, so we move along the radii in increments of h */ const int radius_; + /** + * distance between particles + */ double h_; + /** + * mass of particles + */ double m_; + /** + * initial velocity of particles + */ const dvec3 initial_velocity_; + /** + * epsilon of particles + */ double epsilon_; + /** + * sigma of particles + */ double sigma_; + /** + * type of particles + */ const int type_; + /** + * TODO + */ double mv_; /** * only if this is passed with true, spheres will be two Dimensional @@ -30,6 +51,19 @@ class SpheroidGenerator final : public ParticleGenerator { const bool two_d_; public: + /** + * @brief Instantiate SpheroidGenerator + * @param origin Origin of the generator + * @param radius Radius + * @param h Distance between particles + * @param m mass of particles + * @param initial_velocity initial velocity of generated particles + * @param epsilon epsilon of generated particles + * @param sigma sigma of generated particles + * @param type type of generated particles + * @param mv TODO of generated particles + * @param two_d whether generator is 2D or 3D + */ SpheroidGenerator(const dvec3 &origin, int radius, double h, double m, const dvec3 &initial_velocity, double epsilon, double sigma, int type, double mv, bool two_d); diff --git a/src/defs/Particle.h b/src/defs/Particle.h index 438b2368..21de67a7 100644 --- a/src/defs/Particle.h +++ b/src/defs/Particle.h @@ -119,8 +119,16 @@ class Particle final { void setSigma(const double &sigma) { sigma_ = sigma; } + /** + * @brief Push Neighbour reference to a particle + * @param diag Whether neighbour is diagonal + * @param particle Particle reference in form of an long + */ void pushBackNeighbour(bool diag, long particle); + /** + * @brief OldF = F; F = 0 + */ void updateForceInTime(); void subV(const dvec3 &v) { v_ = v_ - v; } @@ -133,19 +141,43 @@ class Particle final { void subF(const dvec3 &f) { f_ = f_ - f; } + /** + * @brief Directly set neighbours of a particle + * @param new_neighbours Vector of neighbours (bool == diagonal, size_t == + * address) + */ void setNeighbours( const std::vector> &new_neighbours) { neighbours_ = new_neighbours; } + /** + * @brief Clear neighbour references + */ void resetNeighbours() { neighbours_ = {}; } + /** + * @brief Retrieve particle id + * @return particle id + */ [[nodiscard]] int getId() const; + /** + * @brief Comparison operator + * @param other Other particle to be compare against + * @return Whether particle is seen as equivalent + */ bool operator==(const Particle &other) const; + /** + * @brief Get debug string from particle + * @return String + */ [[nodiscard]] std::string toString() const; + /** + * TODO + */ Particle &operator=(const Particle &other) { if (this != &other) { x_ = other.x_; @@ -162,6 +194,9 @@ class Particle final { return *this; } + /** + * TODO + */ Particle &operator=(Particle &&other) noexcept { if (this != &other) { x_ = other.x_; @@ -180,4 +215,10 @@ class Particle final { } }; +/** + * @brief Write Particle to stream + * @param stream Output stream + * @param p particle to be written + * @return passed in stream + */ std::ostream &operator<<(std::ostream &stream, const Particle &p); diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index 48a28ac7..021e1610 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -14,12 +14,31 @@ #include "forces/SingularForce.h" #include "utils/SpdWrapper.h" +/** + * @brief Parallelization Strategy + */ enum ParallelStrategy { STRATEGY_1, STRATEGY_2, STRATEGY_3 }; +/** + * @brief Index Force config struct + */ struct IndexForceConfig { + /** + * Cuboid coordinates to be targetted + */ std::vector indeces{}; + /** + * Indices to be targetted + */ std::vector ids{}; + + /** + * End time of the force application + */ double end_time{}; + /** + * force vector applied + */ dvec3 force_values{}; }; @@ -27,17 +46,51 @@ struct IndexForceConfig { * @brief holds the specification for the LinkedCellsContainer */ struct LinkedCellsConfig { - ivec3 domain; // size of the dimensions + /** + * Domain size + */ + ivec3 domain; + /** + * Cutoff radius of the Linked-Cells algorithm + */ double cutoff_radius; + /** + * Boundary Type enum for different boundary conditions + */ enum BoundaryType { Outflow, Reflective, Periodic } boundary_type; + /** + * Struct which holds the boundary config for the linked cells container + */ struct BoundaryConfig { + /** + * high x boundary type + */ BoundaryType x_high; + /** + * low x boundary type + */ BoundaryType x_low; + /** + * high y boundary type + */ BoundaryType y_high; + /** + * low y boundary type + */ BoundaryType y_low; + /** + * high z boundary type + */ BoundaryType z_high; + /** + * low z boundary type + */ BoundaryType z_low; } boundary_config; + + /** + * Whether the simulation uses membranes or not + */ bool is_membrane = false; }; @@ -52,7 +105,13 @@ struct DirectSumConfig {}; * @brief holds the specification for the SingularGravity force */ struct SingularGravityConfig { + /** + * "gravitational" force applied + */ double g{}; + /** + * axis in which the force is applied + */ int axis{}; }; @@ -60,7 +119,13 @@ struct SingularGravityConfig { * @brief holds the harmonic force parameters */ struct HarmonicForceConfig { + /** + * average bond length + */ double r_0{}; + /** + * Spring/stiffness constant + */ double k{}; }; @@ -69,6 +134,9 @@ struct HarmonicForceConfig { */ struct LennardJonesConfig {}; +/** + * @brief hold the Truncated LennardJones force parameters + */ struct TruncatedLennardJonesConfig {}; /** @@ -80,24 +148,67 @@ struct GravityConfig {}; * @brief holds instance data for Thermostat */ struct ThermostatConfig { + /** + * init temperature + */ double t_init{}; + /** + * target temperature + */ double t_target{}; + /** + * delta time + */ double delta_t{}; + /** + * periodicity of application + */ int n_thermostat{}; + /** + * Whether thermostat is relative + */ bool use_relative{}; + /** + * Whether thermostat uses thermal motion + */ bool use_thermal_motion{}; + /** + * Whether thermostat is 2D or 3D + */ bool two_d{}; }; +/** + * @brief Statistics configuration struct + */ struct StatisticsConfig { + /** + * TODO ? + */ bool calc_stats{}; + /** + * Number of x bins + */ int x_bins{}; + /** + * Number of y bins + */ int y_bins{}; + /** + * TODO ? + */ int output_interval{}; + /** + * TODO ? + */ std::string velocity_output_location{}; + /** + * TODO ? + */ std::string density_output_location{}; }; +//TODO: delete? struct SphereoidGeneratorConfig { dvec3 origin{}; const int radius{}; @@ -112,6 +223,7 @@ struct SphereoidGeneratorConfig { SphereoidGeneratorConfig() = default; }; +//TODO: delete? struct CuboidGeneratorConfig { dvec3 corner{}; ivec3 dimensions{}; @@ -126,6 +238,7 @@ struct CuboidGeneratorConfig { CuboidGeneratorConfig() = default; }; +//TODO: delete? struct MembraneGeneratorConfig { dvec3 corner{}; ivec3 dimensions{}; @@ -148,19 +261,58 @@ using SingularForceTypes = std::variant; using InteractiveForceTypes = std::variant; + +/** + * @brief Struct which hold the simulation arguments + */ struct Arguments { + /** + * simulation end time + */ double t_end; + /** + * simulation delta time + */ double delta_t; + /** + * Thermostat config + */ ThermostatConfig thermostat_config; + /** + * Whether to use the thermostat + */ bool use_thermostat; + /** + * Which container to use + */ std::variant container_data; + /** + * Vector of applied singular forces + */ std::vector singular_force_types; + /** + * Vector of applied interactive forces + */ std::vector interactive_force_types; + /** + * Vector of applied index forces + */ std::vector index_force_configs; + /** + * Statistics configuration + */ StatisticsConfig statistics_config; + + //TODO SphereoidGeneratorConfig spheroid_generator_config; + //TODO CuboidGeneratorConfig cuboid_generator_config; + //TODO MembraneGeneratorConfig membrane_generator_config; + + /** + * Parallelization strategy + */ ParallelStrategy strategy; }; diff --git a/src/defs/Thermostat.h b/src/defs/Thermostat.h index 4cbea305..de6f4558 100644 --- a/src/defs/Thermostat.h +++ b/src/defs/Thermostat.h @@ -23,6 +23,10 @@ class Thermostat { int dimension_; public: + /** + * @brief Instantiate a thermostat + * @param config Thermostat config to be used + */ explicit Thermostat(const ThermostatConfig& config); /** @@ -78,8 +82,16 @@ class Thermostat { double getThermalTemperature(ParticleContainer& particle_container, dvec3 avg_velocity) const; + /** + * @brief Get periodicity of thermostat application + * @return periodicity of thermostat application + */ [[nodiscard]] int getNThermostat() const; + /** + * @brief Get target temperature + * @return Target temperature + */ [[nodiscard]] double getTTarget() const; }; #endif // THERMOSTAT_H diff --git a/src/defs/containers/DirectSumContainer.h b/src/defs/containers/DirectSumContainer.h index 07e5ef33..d2816d9c 100644 --- a/src/defs/containers/DirectSumContainer.h +++ b/src/defs/containers/DirectSumContainer.h @@ -118,9 +118,22 @@ class DirectSumContainer final : public ParticleContainer { */ double getKineticEnergy() override; + /** + * TODO: this is giga redundant because size exists + * @brief Get particle count + * @return particle in the container + */ size_t getParticleCount() override { return particles_.size(); } + /** + * @brief Get fixed particle count + * @return number of fixed particles + */ size_t getSpecialParticleCount() override { return 0; }; + /** + * @brief Get simulation domain + * @return domain of the simulation + */ ivec3 getDomain() override; }; \ No newline at end of file diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index 15d3cb93..b3677fcd 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -23,18 +23,34 @@ class LinkedCellsContainer final : public ParticleContainer { * position = x * (cellsY * cellsZ) + y * (cellsZ) + z */ + /** + * Vector where particles are stored + * @note quasi immutable, particles are just ignored, but not removed + */ std::vector particles_; + /** + * Mapping in which cell which particles are + */ std::vector> cells_; + /** + * TODO + */ std::vector> c18_colours_; + /** + * Colours for C18 schema + */ const std::vector c_18_schema_ = { {-1, -1, -1}, {-1, -1, 0}, {-1, -1, 1}, {-1, 0, -1}, {-1, 0, 0}, {-1, 0, 1}, {-1, 1, -1}, {-1, 1, 0}, {-1, 1, 1}, {0, -1, -1}, {0, -1, 0}, {0, -1, 1}, {0, 0, -1}, {0, 0, 0}, {0, 0, 1}, {0, 1, -1}, {0, 1, 0}, {0, 1, 1}}; + /** + * Offsets for newton 3 scheme + */ const std::array no3_offsets_ = {{ // 9 x facing {{1, -1, -1}}, diff --git a/src/defs/containers/ParticleContainer.h b/src/defs/containers/ParticleContainer.h index 801e300b..109cb4e1 100644 --- a/src/defs/containers/ParticleContainer.h +++ b/src/defs/containers/ParticleContainer.h @@ -98,8 +98,14 @@ class ParticleContainer { */ virtual double getKineticEnergy() = 0; + /** + * @brief Increment Time for index forces + */ virtual void incrementTime() { this->current_time++; } + /** + * Current time for index forces + */ double current_time = 0; /** diff --git a/src/forces/HarmonicForce.h b/src/forces/HarmonicForce.h index 6e523147..d493ff56 100644 --- a/src/forces/HarmonicForce.h +++ b/src/forces/HarmonicForce.h @@ -7,17 +7,33 @@ #include "SingularForce.h" +/** + * @brief Harmonic force for inter particle forces in a membrane + */ class HarmonicForce final : public SingularForce { private: int k_{}; double r_0_{}; + /** + * sqrt(2) * bond_length == diag. bond length + */ double sr_0_{}; public: + /** + * @brief Instantiates Harmonic Force + * @param k Spring constant + * @param r_0 average bond length + */ explicit HarmonicForce(const int k, const double r_0) : k_(k), r_0_(r_0) { sr_0_ = std::sqrt(2) * r_0; } + /** + * @brief Calculate force applied by the neighbours + * @param p particle + * @return force vector + */ [[nodiscard]] dvec3 applyForce(const Particle& p) const override; }; diff --git a/src/forces/IndexForce.h b/src/forces/IndexForce.h index 1a31ed20..c8be4491 100644 --- a/src/forces/IndexForce.h +++ b/src/forces/IndexForce.h @@ -10,7 +10,7 @@ #include "defs/containers/ParticleContainer.h" /** - * Holds the Index Force. Index force acts on cuboid coordinates specified + * @brief Holds the Index Force. Index force acts on cuboid coordinates specified * before the simulation */ class IndexForce { @@ -28,13 +28,19 @@ class IndexForce { dvec3 force_values_{}; public: + /** + * @brief Instantiate Index Force + * @param ids Vector of ids, which the force acts upon + * @param time Time until force is applied + * @param force_values force vector which is added to targeted particles + */ explicit IndexForce(const std::vector& ids, const double time, const dvec3& force_values) : indeces_(ids), time_(time), force_values_(force_values) {} IndexForce() = default; /** - * @calculates the index force on the specified particle + * @brief Calculates the index force on the specified particle * @param p the particle on where the force is applied * @param sim_time the current time of the simulation * @return the force vector thats applied (0 if sime_time > time_) @@ -42,7 +48,7 @@ class IndexForce { dvec3 applyForce(Particle& p, double sim_time) const; /** - * Returns the ids on which the force has to act + * @brief Returns the ids on which the force has to act * @return the particle ID indices of the force */ [[nodiscard]] std::vector getIndices() const { return indeces_; } diff --git a/src/forces/SingularForce.h b/src/forces/SingularForce.h index 2605fb48..4488a343 100644 --- a/src/forces/SingularForce.h +++ b/src/forces/SingularForce.h @@ -11,7 +11,13 @@ */ class SingularForce { public: + /** + * @brief Default constructor of a singular force + */ SingularForce() = default; + /** + * @brief Default destructor of a singular force + */ virtual ~SingularForce() = default; /** diff --git a/src/forces/TruncatedLennardJones.h b/src/forces/TruncatedLennardJones.h index 4c4e5b4d..dd878d20 100644 --- a/src/forces/TruncatedLennardJones.h +++ b/src/forces/TruncatedLennardJones.h @@ -7,10 +7,13 @@ #include "InteractiveForce.h" /** - * Repulsive Lennard Jones force that is truncated at 2^(1/6) * sigma + * @brief Repulsive Lennard Jones force that is truncated at 2^(1/6) * sigma */ class TruncatedLennardJones final : public InteractiveForce { public: + /** + * @brief Default construtor for truncated Lennard Jones force + */ explicit TruncatedLennardJones() = default; /** diff --git a/src/io/file/in/xml/XmlReader.h b/src/io/file/in/xml/XmlReader.h index 2b57c8a5..41c97bd8 100644 --- a/src/io/file/in/xml/XmlReader.h +++ b/src/io/file/in/xml/XmlReader.h @@ -44,6 +44,12 @@ class XmlReader { static void loadCheckpoint(const std::string& filepath, std::vector& particles); + /** + * @brief TODO + * @param filepath TODO + * @param dimensions TODO + * @param particles TODO + */ static void loadCheckpointMembrane(const std::string& filepath, const ivec3& dimensions, std::vector& particles); @@ -52,6 +58,7 @@ class XmlReader { /** * @brief validates that the number of bins are correct and not smaller than 1 * and the output time is larger than 0 + * @param stats TODO */ inline void validateStatisticsInput(const StatisticsConfig& stats) { if (stats.x_bins < 1 || stats.y_bins < 1) { diff --git a/src/io/file/out/CSVWriter.h b/src/io/file/out/CSVWriter.h index 54da4b83..bf090d08 100644 --- a/src/io/file/out/CSVWriter.h +++ b/src/io/file/out/CSVWriter.h @@ -8,7 +8,7 @@ #include "utils/SpdWrapper.h" /** - * Writes to any csv file + * @brief Writes to any csv file */ class CSVWriter { std::ofstream file_; @@ -27,6 +27,10 @@ class CSVWriter { } } + /** + * @brief Destructor + * @note Closes open files + */ ~CSVWriter() { closeFile(); } /** @@ -47,7 +51,7 @@ class CSVWriter { } /** - * closes the specified file + * @brief closes the specified file */ void closeFile() { file_.close(); } }; diff --git a/src/io/file/out/XmlWriter.h b/src/io/file/out/XmlWriter.h index e2dd46e1..e3a078cf 100644 --- a/src/io/file/out/XmlWriter.h +++ b/src/io/file/out/XmlWriter.h @@ -8,14 +8,17 @@ #include "defs/containers/ParticleContainer.h" /** - * writes particles to a checkpoint file in xml format + * @brief writes particles to a checkpoint file in xml format */ class XmlWriter { public: /** - * constructs an XML Writer + * @brief constructs an XML Writer */ XmlWriter(); + /** + * @brief Destructor for XmlWrither + */ ~XmlWriter(); /** diff --git a/src/utils/Statistics.h b/src/utils/Statistics.h index e1aa9ccf..0b0ca128 100644 --- a/src/utils/Statistics.h +++ b/src/utils/Statistics.h @@ -25,10 +25,11 @@ class Statistics { public: /** * @brief Initialize Statistics object - * @param x_bins - * @param y_bins - * @param container - * + * @param x_bins TODO + * @param y_bins TODO + * @param container TODO + * @param density_profile_output_location TODO + * @param velocity_profile_output_location TODO */ Statistics(const int x_bins, const int y_bins, ParticleContainer& container, const std::string& density_profile_output_location, From 2ff66ea48af0ac2d76be3d07752e991a6434736b Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Fri, 31 Jan 2025 02:14:44 +0100 Subject: [PATCH 121/136] rebuild checkpoint strategy --- input/checkpoint_membrane_test.xml | 400 ++++++++++++++--------------- src/MolSim.cpp | 9 +- src/io/CLArgumentParser.cpp | 29 ++- src/io/CLArgumentParser.h | 9 +- tests/CLArgumentParserTest.cpp | 5 +- tests/CheckpointTest.cpp | 27 +- 6 files changed, 244 insertions(+), 235 deletions(-) diff --git a/input/checkpoint_membrane_test.xml b/input/checkpoint_membrane_test.xml index e5168a88..c7525f3a 100644 --- a/input/checkpoint_membrane_test.xml +++ b/input/checkpoint_membrane_test.xml @@ -238,7 +238,7 @@ 15 - 34.800000000000004 + 34.799999999999997 1.5 @@ -602,7 +602,7 @@ 15 - 65.600000000000009 + 65.599999999999994 1.5 @@ -1746,7 +1746,7 @@ 17.199999999999999 - 34.800000000000004 + 34.799999999999997 1.5 @@ -1798,7 +1798,7 @@ 19.399999999999999 - 34.800000000000004 + 34.799999999999997 1.5 @@ -2500,7 +2500,7 @@ 17.199999999999999 - 65.600000000000009 + 65.599999999999994 1.5 @@ -2552,7 +2552,7 @@ 19.399999999999999 - 65.600000000000009 + 65.599999999999994 1.5 @@ -4346,7 +4346,7 @@ 21.600000000000001 - 34.800000000000004 + 34.799999999999997 1.5 @@ -4398,7 +4398,7 @@ 23.800000000000001 - 34.800000000000004 + 34.799999999999997 1.5 @@ -5100,7 +5100,7 @@ 21.600000000000001 - 65.600000000000009 + 65.599999999999994 1.5 @@ -5152,7 +5152,7 @@ 23.800000000000001 - 65.600000000000009 + 65.599999999999994 1.5 @@ -6738,7 +6738,7 @@ 26 - 34.800000000000004 + 34.799999999999997 1.5 @@ -7102,7 +7102,7 @@ 26 - 65.600000000000009 + 65.599999999999994 1.5 @@ -8246,7 +8246,7 @@ 28.200000000000003 - 34.800000000000004 + 34.799999999999997 1.5 @@ -8298,7 +8298,7 @@ 30.400000000000002 - 34.800000000000004 + 34.799999999999997 1.5 @@ -9000,7 +9000,7 @@ 28.200000000000003 - 65.600000000000009 + 65.599999999999994 1.5 @@ -9052,7 +9052,7 @@ 30.400000000000002 - 65.600000000000009 + 65.599999999999994 1.5 @@ -10429,7 +10429,7 @@ - 34.800000000000004 + 34.799999999999997 15 1.5 @@ -10507,7 +10507,7 @@ - 34.800000000000004 + 34.799999999999997 17.199999999999999 1.5 @@ -10533,7 +10533,7 @@ - 34.800000000000004 + 34.799999999999997 19.399999999999999 1.5 @@ -10611,7 +10611,7 @@ - 34.800000000000004 + 34.799999999999997 21.600000000000001 1.5 @@ -10637,7 +10637,7 @@ - 34.800000000000004 + 34.799999999999997 23.800000000000001 1.5 @@ -10689,7 +10689,7 @@ - 34.800000000000004 + 34.799999999999997 26 1.5 @@ -10767,7 +10767,7 @@ - 34.800000000000004 + 34.799999999999997 28.200000000000003 1.5 @@ -10793,7 +10793,7 @@ - 34.800000000000004 + 34.799999999999997 30.400000000000002 1.5 @@ -10846,7 +10846,7 @@ 32.600000000000001 - 34.800000000000004 + 34.799999999999997 1.5 @@ -10871,7 +10871,7 @@ - 34.800000000000004 + 34.799999999999997 32.600000000000001 1.5 @@ -10897,8 +10897,8 @@ - 34.800000000000004 - 34.800000000000004 + 34.799999999999997 + 34.799999999999997 1.5 @@ -10975,7 +10975,7 @@ - 34.800000000000004 + 34.799999999999997 37 1.5 @@ -11001,7 +11001,7 @@ - 34.800000000000004 + 34.799999999999997 39.200000000000003 1.5 @@ -11079,7 +11079,7 @@ - 34.800000000000004 + 34.799999999999997 41.400000000000006 1.5 @@ -11105,7 +11105,7 @@ - 34.800000000000004 + 34.799999999999997 43.600000000000001 1.5 @@ -11157,7 +11157,7 @@ - 34.800000000000004 + 34.799999999999997 45.800000000000004 1.5 @@ -11235,7 +11235,7 @@ - 34.800000000000004 + 34.799999999999997 48 1.5 @@ -11261,7 +11261,7 @@ - 34.800000000000004 + 34.799999999999997 50.200000000000003 1.5 @@ -11339,7 +11339,7 @@ - 34.800000000000004 + 34.799999999999997 52.400000000000006 1.5 @@ -11365,7 +11365,7 @@ - 34.800000000000004 + 34.799999999999997 54.600000000000001 1.5 @@ -11443,7 +11443,7 @@ - 34.800000000000004 + 34.799999999999997 56.800000000000004 1.5 @@ -11469,7 +11469,7 @@ - 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34.800000000000004 + 34.799999999999997 83.200000000000003 1.5 @@ -12119,7 +12119,7 @@ - 34.800000000000004 + 34.799999999999997 85.400000000000006 1.5 @@ -12145,7 +12145,7 @@ - 34.800000000000004 + 34.799999999999997 87.600000000000009 1.5 @@ -12197,7 +12197,7 @@ - 34.800000000000004 + 34.799999999999997 89.800000000000011 1.5 @@ -12275,7 +12275,7 @@ - 34.800000000000004 + 34.799999999999997 92 1.5 @@ -12301,7 +12301,7 @@ - 34.800000000000004 + 34.799999999999997 94.200000000000003 1.5 @@ -12379,7 +12379,7 @@ - 34.800000000000004 + 34.799999999999997 96.400000000000006 1.5 @@ -12405,7 +12405,7 @@ - 34.800000000000004 + 34.799999999999997 98.600000000000009 1.5 @@ -12483,7 +12483,7 @@ - 34.800000000000004 + 34.799999999999997 100.800000000000011 1.5 @@ -12509,7 +12509,7 @@ - 34.800000000000004 + 34.799999999999997 103 1.5 @@ -12587,7 +12587,7 @@ - 34.800000000000004 + 34.799999999999997 105.200000000000003 1.5 @@ -12613,7 +12613,7 @@ - 34.800000000000004 + 34.799999999999997 107.400000000000006 1.5 @@ -12691,7 +12691,7 @@ - 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34.800000000000004 + 34.799999999999997 1.5 @@ -40200,7 +40200,7 @@ 81 - 65.600000000000009 + 65.599999999999994 1.5 @@ -40252,7 +40252,7 @@ 83.200000000000003 - 65.600000000000009 + 65.599999999999994 1.5 @@ -42046,7 +42046,7 @@ 85.400000000000006 - 34.800000000000004 + 34.799999999999997 1.5 @@ -42098,7 +42098,7 @@ 87.600000000000009 - 34.800000000000004 + 34.799999999999997 1.5 @@ -42800,7 +42800,7 @@ 85.400000000000006 - 65.600000000000009 + 65.599999999999994 1.5 @@ -42852,7 +42852,7 @@ 87.600000000000009 - 65.600000000000009 + 65.599999999999994 1.5 @@ -44438,7 +44438,7 @@ 89.800000000000011 - 34.800000000000004 + 34.799999999999997 1.5 @@ -44802,7 +44802,7 @@ 89.800000000000011 - 65.600000000000009 + 65.599999999999994 1.5 @@ -45946,7 +45946,7 @@ 92 - 34.800000000000004 + 34.799999999999997 1.5 @@ -45998,7 +45998,7 @@ 94.200000000000003 - 34.800000000000004 + 34.799999999999997 1.5 @@ -46700,7 +46700,7 @@ 92 - 65.600000000000009 + 65.599999999999994 1.5 @@ -46752,7 +46752,7 @@ 94.200000000000003 - 65.600000000000009 + 65.599999999999994 1.5 @@ -48546,7 +48546,7 @@ 96.400000000000006 - 34.800000000000004 + 34.799999999999997 1.5 @@ -48598,7 +48598,7 @@ 98.600000000000009 - 34.800000000000004 + 34.799999999999997 1.5 @@ -49300,7 +49300,7 @@ 96.400000000000006 - 65.600000000000009 + 65.599999999999994 1.5 @@ -49352,7 +49352,7 @@ 98.600000000000009 - 65.600000000000009 + 65.599999999999994 1.5 @@ -51146,7 +51146,7 @@ 100.800000000000011 - 34.800000000000004 + 34.799999999999997 1.5 @@ -51198,7 +51198,7 @@ 103 - 34.800000000000004 + 34.799999999999997 1.5 @@ -51900,7 +51900,7 @@ 100.800000000000011 - 65.600000000000009 + 65.599999999999994 1.5 @@ -51952,7 +51952,7 @@ 103 - 65.600000000000009 + 65.599999999999994 1.5 @@ -53746,7 +53746,7 @@ 105.200000000000003 - 34.800000000000004 + 34.799999999999997 1.5 @@ -53798,7 +53798,7 @@ 107.400000000000006 - 34.800000000000004 + 34.799999999999997 1.5 @@ -54500,7 +54500,7 @@ 105.200000000000003 - 65.600000000000009 + 65.599999999999994 1.5 @@ -54552,7 +54552,7 @@ 107.400000000000006 - 65.600000000000009 + 65.599999999999994 1.5 @@ -56346,7 +56346,7 @@ 109.600000000000009 - 34.800000000000004 + 34.799999999999997 1.5 @@ -56398,7 +56398,7 @@ 111.800000000000011 - 34.800000000000004 + 34.799999999999997 1.5 @@ -57100,7 +57100,7 @@ 109.600000000000009 - 65.600000000000009 + 65.599999999999994 1.5 @@ -57152,7 +57152,7 @@ 111.800000000000011 - 65.600000000000009 + 65.599999999999994 1.5 @@ -58738,7 +58738,7 @@ 114.000000000000014 - 34.800000000000004 + 34.799999999999997 1.5 @@ -59102,7 +59102,7 @@ 114.000000000000014 - 65.600000000000009 + 65.599999999999994 1.5 @@ -60246,7 +60246,7 @@ 116.200000000000003 - 34.800000000000004 + 34.799999999999997 1.5 @@ -60298,7 +60298,7 @@ 118.400000000000006 - 34.800000000000004 + 34.799999999999997 1.5 @@ -61000,7 +61000,7 @@ 116.200000000000003 - 65.600000000000009 + 65.599999999999994 1.5 @@ -61052,7 +61052,7 @@ 118.400000000000006 - 65.600000000000009 + 65.599999999999994 1.5 @@ -62846,7 +62846,7 @@ 120.600000000000009 - 34.800000000000004 + 34.799999999999997 1.5 @@ -62898,7 +62898,7 @@ 122.800000000000011 - 34.800000000000004 + 34.799999999999997 1.5 @@ -63600,7 +63600,7 @@ 120.600000000000009 - 65.600000000000009 + 65.599999999999994 1.5 @@ -63652,7 +63652,7 @@ 122.800000000000011 - 65.600000000000009 + 65.599999999999994 1.5 diff --git a/src/MolSim.cpp b/src/MolSim.cpp index 614b91d6..1e9aa0ae 100644 --- a/src/MolSim.cpp +++ b/src/MolSim.cpp @@ -24,7 +24,7 @@ int main(const int argc, char* argv[]) { Arguments arguments = {}; - auto [input_file, step_size, write_checkpoint] = + auto [input_file, step_size, checkpoint_path] = CLArgumentParser::parse(argc, argv); std::vector particles; @@ -210,8 +210,11 @@ int main(const int argc, char* argv[]) { } // Writes the finished simulations particle state into a checkpoint file - if (write_checkpoint) { - XmlWriter::writeFile(*container, "./output/test.xml"); + // if (write_checkpoint) { + // XmlWriter::writeFile(*container, "./output/test.xml"); + //} + if (checkpoint_path) { + XmlWriter::writeFile(*container, checkpoint_path.value()); } #ifdef BENCHMARK diff --git a/src/io/CLArgumentParser.cpp b/src/io/CLArgumentParser.cpp index 159e790b..2846f8e8 100644 --- a/src/io/CLArgumentParser.cpp +++ b/src/io/CLArgumentParser.cpp @@ -9,33 +9,34 @@ #include #include #include +#include #include #include "spdlog/fmt/bundled/chrono.h" #include "utils/SpdWrapper.h" -std::tuple CLArgumentParser::parse( - const int argc, char *argv[]) { +std::tuple> +CLArgumentParser::parse(const int argc, char *argv[]) { SpdWrapper::get()->info("Parsing arguments"); - const option long_options[] = {{"help", no_argument, nullptr, 'h'}, - {"file", required_argument, nullptr, 'f'}, - {"step_size", required_argument, nullptr, 's'}, - {"loglevel", required_argument, nullptr, 'l'}, - {"checkpoint", no_argument, nullptr, 'c'}, - {nullptr, 0, nullptr, 0}}; + const option long_options[] = { + {"help", no_argument, nullptr, 'h'}, + {"file", required_argument, nullptr, 'f'}, + {"step_size", required_argument, nullptr, 's'}, + {"loglevel", required_argument, nullptr, 'l'}, + {"checkpoint", required_argument, nullptr, 'c'}, + {nullptr, 0, nullptr, 0}}; int opt; int option_index = 0; std::filesystem::path input_file{}; double step_size = 0.5; - bool write_checkpoint = false; - - while ((opt = getopt_long(argc, argv, "hf:s:l:c", long_options, + std::optional checkpoint_file{}; + while ((opt = getopt_long(argc, argv, "hf:s:l:c:", long_options, &option_index)) != -1) { SpdWrapper::get()->info("Parsing options"); try { - if ((opt == 'f' || opt == 't' || opt == 'd' || opt == 's') && + if ((opt == 'f' || opt == 's' || opt == 'l' || opt == 'c') && optarg == nullptr) { throw std::invalid_argument("invalid argument for option -" + std::string(1, static_cast(opt))); @@ -59,7 +60,7 @@ std::tuple CLArgumentParser::parse( } break; case 'c': - write_checkpoint = true; + checkpoint_file = optarg; break; default: throw std::invalid_argument("Unsupported option: -" + @@ -85,7 +86,7 @@ std::tuple CLArgumentParser::parse( optarg = nullptr; // Reset argument pointer optopt = 0; // Reset last option character - return {input_file, step_size, write_checkpoint}; + return {input_file, step_size, checkpoint_file}; } void CLArgumentParser::validateInputFile( diff --git a/src/io/CLArgumentParser.h b/src/io/CLArgumentParser.h index 45423284..946f601a 100644 --- a/src/io/CLArgumentParser.h +++ b/src/io/CLArgumentParser.h @@ -7,6 +7,7 @@ #include #include +#include #include #include "defs/Simulation.h" @@ -23,10 +24,12 @@ class CLArgumentParser { * @note prints usage if failed * @param argc Directly from main * @param argv Directly from main - * @returns path to the input file + * @returns tuple of (path to the input file, the step size, and if given, the + * path to the checkpoint) */ - static std::tuple parse(int argc, - char *argv[]); + static std::tuple> + parse(int argc, char *argv[]); /** * @brief print usage diff --git a/tests/CLArgumentParserTest.cpp b/tests/CLArgumentParserTest.cpp index ddae0104..118c05d2 100644 --- a/tests/CLArgumentParserTest.cpp +++ b/tests/CLArgumentParserTest.cpp @@ -27,10 +27,9 @@ TEST(CLArgumentParser, parse) { char* argv[] = {arg0, arg1, arg2, arg3, arg4, arg5, arg6}; - auto [name, step, write_checkpoint] = CLArgumentParser::parse(argc, argv); + auto [name, step, checkpoint_path] = CLArgumentParser::parse(argc, argv); EXPECT_EQ(name, "testFile.txt"); EXPECT_EQ(step, 0.5); EXPECT_EQ(SpdWrapper::get()->level(), spdlog::level::warn); - EXPECT_EQ(write_checkpoint, false); - + EXPECT_FALSE(checkpoint_path); } diff --git a/tests/CheckpointTest.cpp b/tests/CheckpointTest.cpp index fd94ec49..0b608010 100644 --- a/tests/CheckpointTest.cpp +++ b/tests/CheckpointTest.cpp @@ -24,8 +24,10 @@ TEST(Checkpoint, cuboid) { char arg0[] = "./MolSim"; char arg1[] = "-f"; char arg2[] = "../../tests/checkpoint_input_test.xml"; - char* argv[] = {arg0, arg1, arg2}; - auto [name, step, write_checkpoint] = CLArgumentParser::parse(3, argv); + char arg3[] = "-c"; + char arg4[] = "../../input/checkpoint_test.xml"; + char* argv[] = {arg0, arg1, arg2, arg3, arg4}; + auto [name, step, checkpoint_path] = CLArgumentParser::parse(5, argv); Arguments arguments; std::vector particles; @@ -50,15 +52,14 @@ TEST(Checkpoint, cuboid) { std::cout << particles.size() << " particles" << std::endl; - XmlWriter::writeFile(*container, "../../input/checkpoint_test.xml"); + XmlWriter::writeFile(*container, checkpoint_path.value()); std::cout << "New file trying .... " << std::endl; char arg01[] = "MolSim"; char arg11[] = "-f"; char arg21[] = "../../tests/checkpoint_output_test.xml"; - char arg31[] = "-c"; - char* argv1[] = {arg01, arg11, arg21, arg31}; - auto [name1, step1, write_checkpoint1] = CLArgumentParser::parse(4, argv1); + char* argv1[] = {arg01, arg11, arg21}; + auto [name1, step1, write_checkpoint1] = CLArgumentParser::parse(3, argv1); Arguments arguments1; std::vector particles1; @@ -89,8 +90,10 @@ TEST(Checkpoint, membrane) { char arg0[] = "./MolSim"; char arg1[] = "-f"; char arg2[] = "../../tests/checkpoint_input_membrane_test.xml"; - char* argv[] = {arg0, arg1, arg2}; - auto [name, step, write_checkpoint] = CLArgumentParser::parse(3, argv); + char arg3[] = "-c"; + char arg4[] = "../../input/checkpoint_membrane_test.xml"; + char* argv[] = {arg0, arg1, arg2, arg3, arg4}; + auto [name, step, checkpoint_path] = CLArgumentParser::parse(5, argv); Arguments arguments; std::vector particles; @@ -108,15 +111,15 @@ TEST(Checkpoint, membrane) { std::cout << particles.size() << " particles" << std::endl; - XmlWriter::writeFile(*container, "../../input/checkpoint_membrane_test.xml"); + XmlWriter::writeFile(*container, checkpoint_path.value()); std::cout << "New file trying .... " << std::endl; char arg01[] = "MolSim"; char arg11[] = "-f"; char arg21[] = "../../tests/checkpoint_output_membrane_test.xml"; - char arg31[] = "-c"; - char* argv1[] = {arg01, arg11, arg21, arg31}; - auto [name1, step1, write_checkpoint1] = CLArgumentParser::parse(4, argv1); + // char arg31[] = "-c"; + char* argv1[] = {arg01, arg11, arg21}; + auto [name1, step1, write_checkpoint1] = CLArgumentParser::parse(3, argv1); Arguments arguments1; std::vector particles1; From 149450237cd03ce418d3b8f38cf6879c48d5f94a Mon Sep 17 00:00:00 2001 From: Michael Carnuth <115880829+Michael-Carnuth@users.noreply.github.com> Date: Fri, 31 Jan 2025 04:05:04 +0100 Subject: [PATCH 122/136] added mixing tests --- tests/MixingTest.cpp | 36 ++++++++++++++++++++++++++++++++++++ 1 file changed, 36 insertions(+) create mode 100644 tests/MixingTest.cpp diff --git a/tests/MixingTest.cpp b/tests/MixingTest.cpp new file mode 100644 index 00000000..a8df6eb3 --- /dev/null +++ b/tests/MixingTest.cpp @@ -0,0 +1,36 @@ +#include + +#include + +#include "../src/defs/containers/ParticleContainer.h" +#include "../src/forces/LennardJones.h" +#include "testUtil.h" +#include "../src/utils/ArrayUtils.h" +#include "../src/forces/TruncatedLennardJones.h" + + +/* + * LennardJones directional force, mixing 1 + */ +TEST(LennardJones, mixing) { + Particle p({0, 0, 0}, {0, 0, 0}, 1, 1, 2); + Particle q({2, 2, 2}, {0, 0, 0}, 1, 3, 4); + LennardJones lj; + dvec3 f = lj.directionalForce(p, q); + std::cout << f << std::endl; + DVEC3_NEAR(f, {0.456693, 0.456693, 0.456693}, + "Directional force wrong", 1e-5); +} + +/* + * TruncatedLennardJones directional force, mixing 1 + */ +TEST(TruncatedLennardJones, mixing1) { + Particle p({0, 0, 0}, {0, 0, 0}, 1, 1, 2); + Particle q({2, 2, 2}, {0, 0, 0}, 1, 3, 4); + const TruncatedLennardJones lj; + // cutoff here is 1.1225 * sigma = 1.1225 and dist is sqrt(2) so should be 0 + const dvec3 f = lj.directionalForce(p, q); + std::cout << f << std::endl; + DVEC3_NEAR(f, {0.456693, 0.456693, 0.456693}, "Directional force wrong", 1e-5); +} \ No newline at end of file From 06218247e27df40b1eb7e3ffd58584c1b615cf89 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Fri, 31 Jan 2025 04:10:46 +0100 Subject: [PATCH 123/136] explain parallelization in readme --- README.md | 85 ++++++++++++++++++++++++++--------- input/week5_actual3.xml | 2 +- src/calc/VerletIntegrator.cpp | 3 +- 3 files changed, 67 insertions(+), 23 deletions(-) diff --git a/README.md b/README.md index 34462d43..3cf972f9 100644 --- a/README.md +++ b/README.md @@ -14,43 +14,67 @@ Final Assignment ### Configuration - Install - ```bash + +```bash git clone https://github.com/jkr11/MolSim.git - ``` -- manual build - ```bash +``` + +- manual build (I would recommend using make with -j $(nproc) as this is pretty slow) + +```bash mkdir build - cmake -S . -B build - + cmake -S . -B build - cd build - make - ``` -- testing: use option -DBUILD_TESTS=ON - ```bash + make -j $(nproc) +``` + +- Testing: + +```bash + cmake -S . -B build -DBUILD_TESTS=ON +``` + +To build with Intel's C++ compiler (```icx```/```icpx```), set the following options: + +```bash + cmake -S . -B build -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx +``` + +```bash cd build/tests - make + make -j $(nproc) ctest - ``` +``` + +Using the build script in /script/ - Build the project using the provided build script by using source, add `-t` to also build and run tests, add `-b` to enable the BENCHMARK cmake macro - ```bash + +```bash cd MolSim/scripts source build [-t|--test] [-b|--benchmark] - ``` +``` + - Set the Input file by selecting the corresponding number during the script execution - ```bash + +```bash source set-input - ``` +``` - Creating documentation when doxygen is installed (has to be executed in the specific `buildDir/`) - ```bash + +```bash (cd ../buildDir/ when starting from /scripts) make doc_doxygen - ``` +``` + - Running the program - ```bash + +```bash $BUILD -f $INPUT - ``` + ``` + - `$BUILD` contains the location of the last compiled executable - `$INPUT` contains the location of the selected input file - Please note that `$BUILD` and `$INPUT` are only available if the scripts are executed via source. @@ -64,22 +88,41 @@ Final Assignment [--step_size | -s ] Specify how often the output will be written wrt. time(step_size), default=1 Note that this is independent of the time resolution (t_delta) and dependent on the simulation time [--loglevel | -l ] Specify the log level, default=info, valid=[off, error, warn, info, debug, trace] - [--checkpoint | -c ] Specifies if the final particle state will be saved to a checkpoint file. + [--checkpoint | -c ] Specifies the path the final state of the particles will be saved to. Example usage: $BUILD -f $INPUT -l -s ``` - Output is located in `./output/` -- Checkpoint is currently fixed to `checkpoint.xml` also in `./output/` +- Checkpoints as an input have to be explicitely stated in the input ```.xml``` file. I would recommend putting + checkpoint into `/input/`. + - Example: + +```xml + +../input/checkpoint.xml/ +``` + - `--step_size` is relative to the passed simulation time and not the number of iterations - `--loglevel debug` is only available if compiled with CMAKE_BUILD_TYPE=Debug - all other options are specified in the .xml input file - old inputs have been migrated to xml and support this pipeline +## Parallelization strategies + +First, compile with `-DENABLE_OPENMP=ON` to support using OpenMP. + +Then, use the xml tag `` in ``, write true to use the c18 travesal, false to use the force +buffer +method or remove the thing entirely to use no parallelization at all (even if this is active). If OpenMP is not used, +this does nothing. + ## LinkedCells vs DirectSum performance ### Running benchmark.py +Note this is a remnant from week 3 and 4, but this technically could be rewritten to test 5 + For optimal performance run scripts/build with -b for benchmarking The python script uses the generated executable in buildDir/Release/src for execution. Ensure you have python 3.6 or later installed diff --git a/input/week5_actual3.xml b/input/week5_actual3.xml index 72dfb503..e1147cdd 100644 --- a/input/week5_actual3.xml +++ b/input/week5_actual3.xml @@ -32,7 +32,7 @@ - true + diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index d98196a8..96ee43cb 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -47,7 +47,8 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { } else if (strategy_ == ParallelStrategy::STRATEGY_1) { INFO("Using Force Buffer") particle_container.computeInteractiveForcesForceBuffer(interactive_forces_); - } else { // TODO change maybe + } else { + INFO("Using default strategy (no parallelization)") particle_container.pairIterator([this](Particle& p, Particle& q) { dvec3 f = {0, 0, 0}; for (const auto& interactive_force : interactive_forces_) { From fe9f1b2f1130dc4b484bb661bd8533a557af796b Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Fri, 31 Jan 2025 04:13:16 +0100 Subject: [PATCH 124/136] remove info prints --- src/calc/VerletIntegrator.cpp | 9 --------- 1 file changed, 9 deletions(-) diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index 96ee43cb..5e068362 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -3,10 +3,8 @@ // #include "VerletIntegrator.h" -#include #include "../utils/ArrayUtils.h" -#include "debug/debug_print.h" #include "utils/SpdWrapper.h" void VerletIntegrator::step(ParticleContainer& particle_container) { @@ -26,7 +24,6 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { particle_container.imposeInvariant(); - // TODO: refactor into container particle_container.singleIterator([this](Particle& p) { dvec3 f = {0, 0, 0}; for (const auto& index_force : index_forces_) { @@ -40,15 +37,11 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { }); #ifdef _OPENMP - // INFO("Using openmp") if (strategy_ == ParallelStrategy::STRATEGY_2) { - INFO("Using C18") particle_container.computeInteractiveForcesC18(interactive_forces_); } else if (strategy_ == ParallelStrategy::STRATEGY_1) { - INFO("Using Force Buffer") particle_container.computeInteractiveForcesForceBuffer(interactive_forces_); } else { - INFO("Using default strategy (no parallelization)") particle_container.pairIterator([this](Particle& p, Particle& q) { dvec3 f = {0, 0, 0}; for (const auto& interactive_force : interactive_forces_) { @@ -59,7 +52,6 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { }); } #else - // INFO("Not using openmp") particle_container.pairIterator([this](Particle& p, Particle& q) { dvec3 f = {0, 0, 0}; for (const auto& interactive_force : interactive_forces_) { @@ -82,6 +74,5 @@ void VerletIntegrator::step(ParticleContainer& particle_container) { p.setV(new_v); }); - // TODO: move to container (specify const again) incrementTime(); } From bc117f5646f151f6e5d88d2b87ebf7ba61d9a21b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= <34962223+MaximilianBoehmichen@users.noreply.github.com> Date: Fri, 31 Jan 2025 04:31:04 +0100 Subject: [PATCH 125/136] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 3cf972f9..0339b7af 100644 --- a/README.md +++ b/README.md @@ -6,7 +6,7 @@ Final Assignment ## Dependencies - Cmake 3.24 -- Doygen 1.9.8 (`sudo apt install doxygen`) +- Doxygen 1.9.8 (`sudo apt install doxygen`) - Libxerces (`sudo apt install libxerces-c-dev`) ## Build From aa32550871e671fbf402c199bfe10e22c56176f8 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Fri, 31 Jan 2025 04:44:38 +0100 Subject: [PATCH 126/136] add comments, docs, removed all TODOS --- src/debug/debug_print.h | 10 ++- src/defs/Generators/MembraneGenerator.h | 3 +- src/defs/Generators/SpheroidGenerator.h | 4 +- src/defs/Particle.h | 9 ++- src/defs/Simulation.h | 67 +++----------------- src/defs/containers/DirectSumContainer.h | 2 +- src/defs/containers/LinkedCellsContainer.cpp | 8 +-- src/defs/containers/LinkedCellsContainer.h | 4 +- src/io/file/in/xml/XmlReader.h | 17 ++--- src/utils/ArrayUtils.h | 7 +- src/utils/Statistics.h | 12 ++-- 11 files changed, 52 insertions(+), 91 deletions(-) diff --git a/src/debug/debug_print.h b/src/debug/debug_print.h index 74bd5561..e6cfc2c8 100644 --- a/src/debug/debug_print.h +++ b/src/debug/debug_print.h @@ -22,9 +22,15 @@ #define INFO(msg) SpdWrapper::get()->info(msg); #define INFO_FMT(msg, ...) SpdWrapper::get()->info(msg, __VA_ARGS__); -// TODO: move or rename +/** + * @brief Info prints any vector of type T and length 3 + * @tparam T any type that's in vector (double and int here) + * @param msg The message in front of the vector, or the debug information + * @param vec the vector to be printed + */ template -inline void InfoVec(std::string msg, std::array vec) { +void InfoVec(std::string msg, std::array vec) { INFO_FMT("{} -- [{},{},{}]", msg, vec[0], vec[1], vec[2]); } + #endif // DEBUG_H diff --git a/src/defs/Generators/MembraneGenerator.h b/src/defs/Generators/MembraneGenerator.h index 8287ae6f..948573ce 100644 --- a/src/defs/Generators/MembraneGenerator.h +++ b/src/defs/Generators/MembraneGenerator.h @@ -45,7 +45,8 @@ class MembraneGenerator final : public ParticleGenerator { * @param mv temperature of our system * @param type type of the particle in the system * @param two_d dimension of velocity vector of brownian motion - * @param indices Grid coordinates TODO + * @param indices Grid coordinates, so the dimension of the cuboids (not + * spatial) */ MembraneGenerator(const dvec3 &corner, const std::array &dimensions, double h, double m, diff --git a/src/defs/Generators/SpheroidGenerator.h b/src/defs/Generators/SpheroidGenerator.h index b27a5676..a8613067 100644 --- a/src/defs/Generators/SpheroidGenerator.h +++ b/src/defs/Generators/SpheroidGenerator.h @@ -42,7 +42,7 @@ class SpheroidGenerator final : public ParticleGenerator { */ const int type_; /** - * TODO + * Mean velocity for brownian motion */ double mv_; /** @@ -61,7 +61,7 @@ class SpheroidGenerator final : public ParticleGenerator { * @param epsilon epsilon of generated particles * @param sigma sigma of generated particles * @param type type of generated particles - * @param mv TODO of generated particles + * @param mv brownian mean velocity * @param two_d whether generator is 2D or 3D */ SpheroidGenerator(const dvec3 &origin, int radius, double h, double m, diff --git a/src/defs/Particle.h b/src/defs/Particle.h index 21de67a7..84f13823 100644 --- a/src/defs/Particle.h +++ b/src/defs/Particle.h @@ -176,7 +176,9 @@ class Particle final { [[nodiscard]] std::string toString() const; /** - * TODO + * @brief Copy assignment operator for the Particle class. + * @param other The Particle instance to copy from + * @return a reference to the current particle */ Particle &operator=(const Particle &other) { if (this != &other) { @@ -195,7 +197,10 @@ class Particle final { } /** - * TODO + * @brief Move assignment operator for Particle. Transfers the ownership of + * the neighbours vector + * + * @param other The Particle instance to move from */ Particle &operator=(Particle &&other) noexcept { if (this != &other) { diff --git a/src/defs/Simulation.h b/src/defs/Simulation.h index 021e1610..29c3f1fa 100644 --- a/src/defs/Simulation.h +++ b/src/defs/Simulation.h @@ -183,7 +183,7 @@ struct ThermostatConfig { */ struct StatisticsConfig { /** - * TODO ? + * Inicates whether to write statistics to a file */ bool calc_stats{}; /** @@ -195,70 +195,28 @@ struct StatisticsConfig { */ int y_bins{}; /** - * TODO ? + * Periodicity of outputting to files */ int output_interval{}; /** - * TODO ? + * Path to the csv containing the velocity information */ std::string velocity_output_location{}; /** - * TODO ? + * Path to the csv containing the density information */ std::string density_output_location{}; }; -//TODO: delete? -struct SphereoidGeneratorConfig { - dvec3 origin{}; - const int radius{}; - double h{}; - double m{}; - const dvec3 initial_velocity{}; - double epsilon{}; - double sigma{}; - const int type{}; - double mv{}; - const bool two_d{}; - SphereoidGeneratorConfig() = default; -}; - -//TODO: delete? -struct CuboidGeneratorConfig { - dvec3 corner{}; - ivec3 dimensions{}; - double h{}; - double m{}; - const dvec3 initial_velocity{}; - double mv{}; - double epsilon{}; - double sigma{}; - const int type{}; - const bool two_d{}; - CuboidGeneratorConfig() = default; -}; - -//TODO: delete? -struct MembraneGeneratorConfig { - dvec3 corner{}; - ivec3 dimensions{}; - double h{}; - double m{}; - const dvec3 initial_velocity{}; - double mv{}; - double epsilon{}; - double sigma{}; - const int type{}; - const bool two_d{}; - std::vector ids{}; - std::vector indeces{}; -}; - /** - * @brief struct to hold command line arguments + * @brief Supertype for all Singular Forces */ using SingularForceTypes = std::variant; + +/** + * @brief Supertype for all Interactive Forces + */ using InteractiveForceTypes = std::variant; @@ -303,13 +261,6 @@ struct Arguments { */ StatisticsConfig statistics_config; - //TODO - SphereoidGeneratorConfig spheroid_generator_config; - //TODO - CuboidGeneratorConfig cuboid_generator_config; - //TODO - MembraneGeneratorConfig membrane_generator_config; - /** * Parallelization strategy */ diff --git a/src/defs/containers/DirectSumContainer.h b/src/defs/containers/DirectSumContainer.h index d2816d9c..e938b566 100644 --- a/src/defs/containers/DirectSumContainer.h +++ b/src/defs/containers/DirectSumContainer.h @@ -119,9 +119,9 @@ class DirectSumContainer final : public ParticleContainer { double getKineticEnergy() override; /** - * TODO: this is giga redundant because size exists * @brief Get particle count * @return particle in the container + * @note this is technically unnecessary as its just size */ size_t getParticleCount() override { return particles_.size(); } diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index e6f5c7c3..a335ac0c 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -246,7 +246,6 @@ void LinkedCellsContainer::singleIterator( } } -// TODO: this is now unused => could be removed, are we allowed to? I guess void LinkedCellsContainer::pairIterator( const std::function &f) { // - as x, y, z are all increasing offsets point to all neighbours in @@ -724,7 +723,7 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { // the right place const std::size_t problematic_dimension = dimension / 2; const std::size_t problematic_dimension_direction = dimension % 2; - // TODO #pragma omp parallel for schedule(static) + for (const std::size_t cell_index : halo_direction_cells_[dimension]) { int counter = 0; for (auto it = cells_[cell_index].begin(); it < cells_[cell_index].end(); @@ -737,10 +736,8 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { const std::size_t should_be_index = dvec3ToCellIndex(new_pos); (*it)->setX(new_pos); - // TODO #pragma omp critical cells_[should_be_index].push_back(*it); } - // TODO #pragma omp critical { cells_[cell_index].clear(); cells_[cell_index].shrink_to_fit(); @@ -753,7 +750,6 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { } // iterate over all 9 / 3 cells on the other end - // TODO #pragma omp parallel for schedule(static) for (const std::size_t cell_index : boundary_direction_cells_[dimension]) { ivec3 cell_coordinates = cellIndexToCoord(cell_index); @@ -795,10 +791,8 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { const dvec3 applied_force = LennardJones::directionalForceWithOffset( *p, *q, accounted_particle_distance); - // TODO #pragma omp critical p->addF(applied_force); - // TODO #pragma omp critical q->subF(applied_force); } } diff --git a/src/defs/containers/LinkedCellsContainer.h b/src/defs/containers/LinkedCellsContainer.h index b3677fcd..ed111cda 100644 --- a/src/defs/containers/LinkedCellsContainer.h +++ b/src/defs/containers/LinkedCellsContainer.h @@ -35,7 +35,7 @@ class LinkedCellsContainer final : public ParticleContainer { std::vector> cells_; /** - * TODO + * saves the index that we have to locate in particles, so e.g. left or top */ std::vector> c18_colours_; @@ -523,7 +523,6 @@ class LinkedCellsContainer final : public ParticleContainer { */ void initializeC18Schema() { for (auto start_offset : c_18_schema_) { - std::vector iterators; for (int cx = start_offset[0]; cx <= cell_count_[0]; cx += 2) { for (int cy = start_offset[1]; cy <= cell_count_[1]; cy += 3) { @@ -541,7 +540,6 @@ class LinkedCellsContainer final : public ParticleContainer { } }; - /** * @brief directions for better readability; implicitly cast */ diff --git a/src/io/file/in/xml/XmlReader.h b/src/io/file/in/xml/XmlReader.h index 41c97bd8..d61cf8be 100644 --- a/src/io/file/in/xml/XmlReader.h +++ b/src/io/file/in/xml/XmlReader.h @@ -38,17 +38,18 @@ class XmlReader { /** * @brief Reads a xml checkpoint file as specified in * MolSim/src/io/file/out/checkpoint-schema.xsd - * @param filepath path pointing to checkpoint // TODO default location + * @param filepath path pointing to checkpoint * @param particles particles to which the checkpoint is read */ static void loadCheckpoint(const std::string& filepath, std::vector& particles); /** - * @brief TODO - * @param filepath TODO - * @param dimensions TODO - * @param particles TODO + * @brief Reads a checkpoint file + * @param filepath path pointing to checkpoint containing membrane + * @param dimensions the dimensions of the original membrane cuboid / membrane + * generator + * @param particles particles to which the checkpoint is read */ static void loadCheckpointMembrane(const std::string& filepath, const ivec3& dimensions, @@ -58,7 +59,7 @@ class XmlReader { /** * @brief validates that the number of bins are correct and not smaller than 1 * and the output time is larger than 0 - * @param stats TODO + * @param stats Statistics config to validate */ inline void validateStatisticsInput(const StatisticsConfig& stats) { if (stats.x_bins < 1 || stats.y_bins < 1) { @@ -83,8 +84,8 @@ inline void validateStatisticsInput(const StatisticsConfig& stats) { * @param type the type of file you are checking (Input, checkpoint, etc) */ inline void validatePath(const std::filesystem::path& path, - const std::string& extension, - const std::string& type) { + const std::string& extension, + const std::string& type) { if (!exists(path)) { throw std::runtime_error(type + " file not found: " + path.string()); } diff --git a/src/utils/ArrayUtils.h b/src/utils/ArrayUtils.h index c3e32d9b..af7532bd 100644 --- a/src/utils/ArrayUtils.h +++ b/src/utils/ArrayUtils.h @@ -185,7 +185,12 @@ auto L2InnerProduct(const Container &c) { [](auto a, auto b) { return a + b * b; }); } -// TODO +/** + * @brief returns the signs of the vectors + * @tparam Container + * @param c + * @return vector of length of c containing the sings of the elements + */ template auto getSigns(const Container &c) { std::vector signs; diff --git a/src/utils/Statistics.h b/src/utils/Statistics.h index 0b0ca128..03192af7 100644 --- a/src/utils/Statistics.h +++ b/src/utils/Statistics.h @@ -25,11 +25,11 @@ class Statistics { public: /** * @brief Initialize Statistics object - * @param x_bins TODO - * @param y_bins TODO - * @param container TODO - * @param density_profile_output_location TODO - * @param velocity_profile_output_location TODO + * @param x_bins amount of x_bins + * @param y_bins amount of y_bins + * @param container holds the particles + * @param density_profile_output_location path to density csv + * @param velocity_profile_output_location path to velocity csv */ Statistics(const int x_bins, const int y_bins, ParticleContainer& container, const std::string& density_profile_output_location, @@ -50,7 +50,7 @@ class Statistics { * The bins can also be along the y axis at the same time for a checkerboard * pattern. The bins are from left to right (x-axis), and for the lines from * down to up (y-axis) - * @param time TODO + * @param time current time for indexing */ void writeStatistics(const double time) { std::vector> bins(x_bins_ * y_bins_); From e3c0a71c60950e6e89c123b342652b8b4089d874 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Fri, 31 Jan 2025 04:58:16 +0100 Subject: [PATCH 127/136] update readme with correct options --- README.md | 22 ++++++++++++++-------- 1 file changed, 14 insertions(+), 8 deletions(-) diff --git a/README.md b/README.md index 0339b7af..25385e08 100644 --- a/README.md +++ b/README.md @@ -5,10 +5,9 @@ Final Assignment ## Dependencies -- Cmake 3.24 +- Cmake 3.28.3 - Doxygen 1.9.8 (`sudo apt install doxygen`) - Libxerces (`sudo apt install libxerces-c-dev`) - ## Build ### Configuration @@ -34,26 +33,26 @@ Final Assignment cmake -S . -B build -DBUILD_TESTS=ON ``` -To build with Intel's C++ compiler (```icx```/```icpx```), set the following options: +To build with Intel's C++ compiler (```icx```/```icpx```), set the following options (currently this is on the [`coolmuc_test`](https://github.com/jkr11/MolSim/tree/coolmuc_test) branch, but it works locally) ```bash cmake -S . -B build -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx ``` - +for other compilers add the necessary compiler id to the options. ```bash cd build/tests make -j $(nproc) ctest ``` -Using the build script in /script/ +Using the build script in `/script/` - Build the project using the provided build script by using source, add `-t` to also build and run tests, add `-b` to - enable the BENCHMARK cmake macro + enable the BENCHMARK cmake macro and `-p` to enable OpenMP. ```bash cd MolSim/scripts - source build [-t|--test] [-b|--benchmark] + source build [-t|--test] [-b|--benchmark] [-p|--parallel] ``` - Set the Input file by selecting the corresponding number during the script execution @@ -79,7 +78,14 @@ Using the build script in /script/ - `$INPUT` contains the location of the selected input file - Please note that `$BUILD` and `$INPUT` are only available if the scripts are executed via source. -### Options +### CMake Options +```console + - ENABLE_BENCHMARK : enables benchmark mode with no printing of info and writing to files + - BUILD_TESTS : enables and builds the tests/ directory in the build directory + - ENABLE_OPENMP : enables OpenMP and support for multithreading +``` + +### Executable Options ```console Options: From 142c0dc11afb4e6cfe6732df3a20e979e1e16ecd Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Fri, 31 Jan 2025 05:20:27 +0100 Subject: [PATCH 128/136] fix readme description of checkpoints --- README.md | 18 +- input/testcheckpointdelete.xml | 325005 ++++++++++++++++++++++++++++++ input/week43periodic.xml | 2 +- 3 files changed, 325020 insertions(+), 5 deletions(-) create mode 100644 input/testcheckpointdelete.xml diff --git a/README.md b/README.md index 25385e08..d4d6680a 100644 --- a/README.md +++ b/README.md @@ -102,11 +102,21 @@ Using the build script in `/script/` - Output is located in `./output/` - Checkpoints as an input have to be explicitely stated in the input ```.xml``` file. I would recommend putting checkpoint into `/input/`. - - Example: - +A quick example for checkpointing in Assignment 4 task 3: (in `build/src`) +```bash + ./MolSim -f ../../input/week43checkpoint.xml -c ../../input/ + ..... This eventually writes the checkpoint after running ---------- +``` +the add the following to week43.xml: ```xml - -../input/checkpoint.xml/ + + ../../input/ + ... + +``` +and run +```bash + ./MolSim -f ../../input/week43.xml ``` - `--step_size` is relative to the passed simulation time and not the number of iterations diff --git a/input/testcheckpointdelete.xml b/input/testcheckpointdelete.xml new file mode 100644 index 00000000..a9e18e93 --- /dev/null +++ b/input/testcheckpointdelete.xml @@ -0,0 +1,325005 @@ + + + + + + 0.518889894866779 + 0.477221107725444 + 0 + + + 0.836066837923503 + -0.207273614326741 + 0 + + + 13.062052826463537 + -48.378018693758904 + 0 + + + 16.787881030436477 + -46.843693238562437 + 0 + + 1 + 1 + 1.2 + 1 + + + + 1.553298066247069 + 0.541984193814774 + 0 + + + -0.225040039031858 + 0.197143409817813 + 0 + + + 50.653681728183599 + -43.436356593084007 + 0 + + + 49.684324871587997 + -42.732611830549232 + 0 + + 1 + 1 + 1.2 + 1 + + + + 0.490470139580845 + 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-0.505401219747219 + -3.419369544145651 + 0 + + + -0.526694001894818 + -3.540118284957362 + 0 + + 1 + 1 + 1.2 + 1 + + + diff --git a/input/week43periodic.xml b/input/week43periodic.xml index 6295cfbf..f8a2479f 100644 --- a/input/week43periodic.xml +++ b/input/week43periodic.xml @@ -43,7 +43,7 @@ 40 true - ../scripts/output/test.xml + ../input/testcheckpointdelete.xml false 0 From 4b2dce17e51c04d807e9cfeaa96153467f50959d Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Fri, 31 Jan 2025 05:20:44 +0100 Subject: [PATCH 129/136] delete test --- input/testcheckpointdelete.xml | 325005 ------------------------------ 1 file changed, 325005 deletions(-) delete mode 100644 input/testcheckpointdelete.xml diff --git a/input/testcheckpointdelete.xml b/input/testcheckpointdelete.xml deleted file mode 100644 index a9e18e93..00000000 --- a/input/testcheckpointdelete.xml +++ /dev/null @@ -1,325005 +0,0 @@ - - - - - - 0.518889894866779 - 0.477221107725444 - 0 - - - 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-17.803007713572974 - 11.496448072598456 - 0 - - - -18.517084957047977 - 11.475428124272812 - 0 - - 1 - 1 - 1.2 - 1 - - - - 300.419616595118839 - 36.322616245580654 - 0 - - - 0.880581564701874 - -2.006375999725047 - 0 - - - -56.671724556134201 - -57.720948417387497 - 0 - - - -56.463749660725227 - -59.159339676575733 - 0 - - 1 - 1 - 1.2 - 1 - - - - 302.318719889600629 - 40.091118097000468 - 0 - - - 1.572988900261937 - 0.723605208186023 - 0 - - - -0.768518096659649 - -14.696258115247781 - 0 - - - -0.74438279531988 - -14.68442279029286 - 0 - - 1 - 1 - 1.2 - 1 - - - - 301.101379256952384 - 39.472527912378993 - 0 - - - 0.00809435758214 - -0.176876766681267 - 0 - - - -0.505401219747219 - -3.419369544145651 - 0 - - - -0.526694001894818 - -3.540118284957362 - 0 - - 1 - 1 - 1.2 - 1 - - - From 90b6125594162ac60d318f937bcf9736b8b29b61 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Fri, 31 Jan 2025 05:32:08 +0100 Subject: [PATCH 130/136] adjust test comments --- CMakeLists.txt | 2 -- tests/CLArgumentParserTest.cpp | 2 +- tests/CMakeLists.txt | 3 ++- tests/DirectSumContainerTest.cpp | 6 +++--- tests/IndexForceTest.cpp | 2 +- tests/LennardJonesTest.cpp | 14 -------------- tests/LinkedCellsContainerTest.cpp | 9 +++++---- tests/MembraneTest.cpp | 18 +++++------------- tests/MixingTest.cpp | 4 ++-- tests/ThermostatTest.cpp | 4 +--- tests/WallTest.cpp | 3 +++ tests/XmlReaderTest.cpp | 2 +- 12 files changed, 24 insertions(+), 45 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 8e09b6e6..904cd511 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -18,8 +18,6 @@ elseif (CMAKE_CXX_COMPILER_ID STREQUAL "Intel") add_compile_options(-xHost -ipo -qopenmp -O3 -fp-model fast=2) endif () -#add_compile_options(-xHost -O3 -fp-model fast=2) - list(APPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") include(googletest) include(doxygen) diff --git a/tests/CLArgumentParserTest.cpp b/tests/CLArgumentParserTest.cpp index 118c05d2..7fefd787 100644 --- a/tests/CLArgumentParserTest.cpp +++ b/tests/CLArgumentParserTest.cpp @@ -6,7 +6,7 @@ #include "../src/io/CLArgumentParser.h" -/* +/** * @brief Parse example CLI arguments correctly */ TEST(CLArgumentParser, parse) { diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index 400355bf..05633e6c 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -19,7 +19,8 @@ if (BUILD_TESTS) XmlReaderTest.cpp TruncatedLennardJones.cpp IndexForceTest.cpp - SingularGravityTest.cpp) + SingularGravityTest.cpp + MixingTest.cpp) target_link_libraries(MolSimTest MolSimLib GTest::gtest_main) include(GoogleTest) diff --git a/tests/DirectSumContainerTest.cpp b/tests/DirectSumContainerTest.cpp index b9f9159e..e5c3d622 100644 --- a/tests/DirectSumContainerTest.cpp +++ b/tests/DirectSumContainerTest.cpp @@ -5,7 +5,7 @@ #include "../src/defs/containers/DirectSumContainer.cpp" #include "testUtil.h" -/* +/** * Add particle changes internal vector length */ TEST(DirectSumContainer, addParticleAndSize) { @@ -20,7 +20,7 @@ TEST(DirectSumContainer, addParticleAndSize) { << "ParticleContainer particle count not matching after addParticle."; } -/* +/** * singleIterator iterates over each distinct particle exactly once */ TEST(DirectSumContainer, singleIterator) { @@ -42,7 +42,7 @@ TEST(DirectSumContainer, singleIterator) { EXPECT_VECTOR_EQ(vec, {p1, p2, p3}); } -/* +/** * pair_iterator iterates over each distinct pair of particles exactly once */ TEST(DirectSumContainer, pair_iterator) { diff --git a/tests/IndexForceTest.cpp b/tests/IndexForceTest.cpp index caba3c45..f23ef487 100644 --- a/tests/IndexForceTest.cpp +++ b/tests/IndexForceTest.cpp @@ -10,7 +10,7 @@ #include "debug/debug_print.h" #include "testUtil.h" -/* +/** * TruncatedLennardJones with distance >= sigma * c */ TEST(IndexForce, single_index) { diff --git a/tests/LennardJonesTest.cpp b/tests/LennardJonesTest.cpp index a84c6a84..cf995de2 100644 --- a/tests/LennardJonesTest.cpp +++ b/tests/LennardJonesTest.cpp @@ -32,20 +32,6 @@ TEST(LennardJones, directionalForce2) { "Directional force wrong", 1e-5); } -/* - * LennardJones directional force, arbitrary example 3 - */ -/* removed because this never happens in an actual simulation -TEST(LennardJones, directionalForce3) { - Particle p({0, 0, 0}, {0, 0, 0}, 0, 0, 0); - Particle q({0, 0, 0}, {0, 0, 0}, 0, 0, 0); - LennardJones lj; - - dvec3 f = lj.directionalForce(p, q); - DVEC3_NEAR(f, {0.0, 0.0, 0.0}, "Directional force wrong", 1e-5); -} -*/ - /* * LennardJones directional force, arbitrary example 4 */ diff --git a/tests/LinkedCellsContainerTest.cpp b/tests/LinkedCellsContainerTest.cpp index 903dd97d..08683fc6 100644 --- a/tests/LinkedCellsContainerTest.cpp +++ b/tests/LinkedCellsContainerTest.cpp @@ -309,7 +309,7 @@ TEST(LinkedCellsContainer, pairIterator) { << "Pair count does not match reference implementation"; } -/* +/** * boundaryIterator(...) goes over all particles in boundary */ TEST(LinkedCellsContainer, boundaryIterator) { @@ -374,7 +374,7 @@ TEST(LinkedCellsContainer, haloIterator) { } /** - * @brief Tests if the C18 strategy is equal + * @brief Tests if the C18 strategy is equal to the standard pair iterator */ TEST(LinkedCellsContainer, C18Strategy) { LinkedCellsConfig config = {.domain = {20, 20, 20}, @@ -425,7 +425,6 @@ TEST(LinkedCellsContainer, C18Strategy) { for (const auto& force : forces2) { f = f + force->directionalForce(p, q); } - // InfoVec("In PI: ", f); p.addF(f); q.subF(f); }); @@ -439,6 +438,9 @@ TEST(LinkedCellsContainer, C18Strategy) { } } +/** + * Checks if Force Buffer calculates the same result as the standard pair iterator + */ TEST(LinkedCellsContainer, ForceBufferIteration) { LinkedCellsConfig config = {.domain = {20, 20, 20}, .cutoff_radius = 3, @@ -474,7 +476,6 @@ TEST(LinkedCellsContainer, ForceBufferIteration) { for (const auto& force : forces) { f = f + force->directionalForce(p, q); } - // InfoVec("In PI: ", f); p.addF(f); q.subF(f); }); diff --git a/tests/MembraneTest.cpp b/tests/MembraneTest.cpp index 3d7f1743..133f569a 100644 --- a/tests/MembraneTest.cpp +++ b/tests/MembraneTest.cpp @@ -128,7 +128,6 @@ TEST(Membrane, LC3x3) { for (Particle& p : particles) { SpdWrapper::get()->info("Neighbours: {}", p.getNeighbours().size()); for (const auto& [fst, snd] : p.getNeighbours()) { - // check for expired pointer (legacy from weak_ptr impl, maybe we go back ASSERT_TRUE(snd); } } @@ -158,7 +157,11 @@ TEST(Membrane, LC3x3) { } } -TEST(Membrane, LC4x4) { +/** + * Tests various properties of the membrane structure on 4x4 particles using + * id's, also tests harmonic Force + */ +TEST(Membrane, LC4x4Harmonic) { constexpr LinkedCellsConfig linked_cells_config = { .domain = {20, 20, 20}, .cutoff_radius = 4.0, @@ -176,19 +179,8 @@ TEST(Membrane, LC4x4) { std::vector particles; std::vector> singular_forces; - // singular_forces.push_back(std::make_unique(-0.001, 2)); singular_forces.push_back(std::make_unique(300, 2.2)); - // std::vector> interactive_forces; - // interactive_forces.push_back(std::make_unique()); - - // std::vector> index_forces; - // IndexForceConfig index_force_config = { - // .ids = {5}, - // .end_time = 15, - // .force_values = {0, 0, 0.8}, - // }; - // index_forces.push_back(std::make_unique()); std::cout << "global id counter " << std::endl; MembraneGenerator membrane_generator({0, 0, 0}, {4, 4, 1}, 2.5, 1.0, {0, 0, 0}, 0.0, 1.0, 1.0, 1, true, {}); diff --git a/tests/MixingTest.cpp b/tests/MixingTest.cpp index a8df6eb3..449a2343 100644 --- a/tests/MixingTest.cpp +++ b/tests/MixingTest.cpp @@ -9,7 +9,7 @@ #include "../src/forces/TruncatedLennardJones.h" -/* +/** * LennardJones directional force, mixing 1 */ TEST(LennardJones, mixing) { @@ -22,7 +22,7 @@ TEST(LennardJones, mixing) { "Directional force wrong", 1e-5); } -/* +/** * TruncatedLennardJones directional force, mixing 1 */ TEST(TruncatedLennardJones, mixing1) { diff --git a/tests/ThermostatTest.cpp b/tests/ThermostatTest.cpp index 62958a9a..145593d9 100644 --- a/tests/ThermostatTest.cpp +++ b/tests/ThermostatTest.cpp @@ -245,7 +245,7 @@ TEST(Thermostat, heating) { EXPECT_NEAR(thermostat->getTemperature(*container), 10, 1e-6); } -/* +/** * this test the gradual thermostat, so when deltaT is set. In this case its 2.0 * as specified, so we would expect that it converges after at 3k iterations (a * lot earlier actually but this is good enough) if n_thermostat is 100 @@ -319,8 +319,6 @@ TEST(Thermostat, gradual) { double temp = thermostat->getTemperature(*container); std::cout << "Temperature " << temp << std::endl; thermostat->setTemperature(*container); - // EXPECT_NEAR(thermostat->getTemperature(*container), - // temp + thermostat->delta_temp, thermostat->delta_temp); } } diff --git a/tests/WallTest.cpp b/tests/WallTest.cpp index 7e777740..89b12561 100644 --- a/tests/WallTest.cpp +++ b/tests/WallTest.cpp @@ -49,6 +49,9 @@ TEST(Wall, immovable) { }); } +/** + * Tests that walls are excluded from Thermostats + */ TEST(Wall, excludedFromThermostat) { LinkedCellsContainer container( {.domain = {3, 3, 3}, // better safe than sorry diff --git a/tests/XmlReaderTest.cpp b/tests/XmlReaderTest.cpp index 5aae049f..5875a512 100644 --- a/tests/XmlReaderTest.cpp +++ b/tests/XmlReaderTest.cpp @@ -7,7 +7,7 @@ // #include "io/file/in/xml/input.cxx" // <- this is necessary at least on // clang #include "io/file/in/xml/input.hxx" -#include "io/file/out/checkpoint-schema.cxx" +#include "io/file/out/checkpoint-schema.cxx" // <- Same for this #include "io/file/out/checkpoint-schema.hxx" #include "spdlog/fmt/bundled/os.h" #include "testUtil.h" From f0bc484ed0156881590fc768a60f5a4547f63aba Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Fri, 31 Jan 2025 05:42:46 +0100 Subject: [PATCH 131/136] remove all dead code --- src/calc/VerletIntegrator.h | 2 +- src/defs/Generators/MembraneGenerator.h | 1 - src/defs/Particle.cpp | 1 - src/defs/Thermostat.h | 2 +- src/defs/containers/DirectSumContainer.cpp | 2 -- src/defs/containers/LinkedCellsContainer.cpp | 20 +++----------------- tests/CheckpointTest.cpp | 3 +-- 7 files changed, 6 insertions(+), 25 deletions(-) diff --git a/src/calc/VerletIntegrator.h b/src/calc/VerletIntegrator.h index 4ed564b5..484afe0d 100644 --- a/src/calc/VerletIntegrator.h +++ b/src/calc/VerletIntegrator.h @@ -37,7 +37,7 @@ class VerletIntegrator { */ double current_time_; /** - * Parallelization strategy used + * Parallelisation strategy used, default is 3 so no parallelisation */ ParallelStrategy strategy_ = ParallelStrategy::STRATEGY_3; diff --git a/src/defs/Generators/MembraneGenerator.h b/src/defs/Generators/MembraneGenerator.h index 948573ce..983fea56 100644 --- a/src/defs/Generators/MembraneGenerator.h +++ b/src/defs/Generators/MembraneGenerator.h @@ -6,7 +6,6 @@ #define MEMBRANEGENERATOR_H #pragma once #include "ParticleGenerator.h" -#include "utils/SpdWrapper.h" /** * @brief Generates Particles to a container in the shape of a cuboid [dim1, diff --git a/src/defs/Particle.cpp b/src/defs/Particle.cpp index a54073d6..488cf1d2 100644 --- a/src/defs/Particle.cpp +++ b/src/defs/Particle.cpp @@ -7,7 +7,6 @@ #include "Particle.h" -#include "debug/debug_print.h" #include "utils/ArrayUtils.h" #include "utils/SpdWrapper.h" diff --git a/src/defs/Thermostat.h b/src/defs/Thermostat.h index de6f4558..c1af4f12 100644 --- a/src/defs/Thermostat.h +++ b/src/defs/Thermostat.h @@ -10,7 +10,7 @@ #include "containers/ParticleContainer.h" /** - * adjusts the temperature of the system at a given periodic frequency + * @brief adjusts the temperature of the system at a given periodic frequency */ class Thermostat { private: diff --git a/src/defs/containers/DirectSumContainer.cpp b/src/defs/containers/DirectSumContainer.cpp index cbff13dd..6e6b37b0 100644 --- a/src/defs/containers/DirectSumContainer.cpp +++ b/src/defs/containers/DirectSumContainer.cpp @@ -27,8 +27,6 @@ DirectSumContainer::DirectSumContainer(const std::vector& particles) } } -// DirectSumContainer::~DirectSumContainer(); - void DirectSumContainer::addParticle(const Particle& p) { particles_.push_back(p); } diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index a335ac0c..de600d4f 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -421,14 +421,13 @@ void LinkedCellsContainer::computeInteractiveForcesForceBuffer( // for some reason parallelising this makes it slower, no matter which // approach is used - // #pragma omp parallel for collapse(2) for (size_t j = 0; j < particle_count_; j++) { for (int i = 1; i < num_threads; i++) { - // #pragma omp critical - { force_buffers[0][j] = force_buffers[0][j] + force_buffers[i][j]; } + { + force_buffers[0][j] = force_buffers[0][j] + force_buffers[i][j]; + } } } - // #pragma omp barrier #pragma omp parallel for for (size_t i = 0; i < particles_.size(); ++i) { @@ -685,10 +684,6 @@ void LinkedCellsContainer::applyReflectiveBoundary(const size_t dimension) { pos); // if both of them are so small that // they would trigger the boundary, the // simulation itself is already broken - // SpdWrapper::get()->info( - // "double dist: {} at [{}, {}, {}] adn v=[{}, {}, {}]", - // double_dist_to_boundary, p->getX()[0], p->getX()[1], p->getX()[2], - // p->getV()[0], p->getV()[1], p->getV()[2]); if (double_dist_to_boundary < sigma_factor * p->getSigma()) { const double force = LennardJones::simpleForce(*p, double_dist_to_boundary); @@ -707,11 +702,6 @@ void LinkedCellsContainer::applyReflectiveBoundary(const size_t dimension) { "Applied Force=[{}, {}, {}] to Particle at [{}, {}, {}]", p->getF()[0], p->getF()[1], p->getF()[2], p->getX()[0], p->getX()[1], p->getX()[2]); - - // SpdWrapper::get()->info( - // "Applied Force=[{}, {}, {}] to Particle at [{}, {}, {}]", - // p->getF()[0], p->getF()[1], p->getF()[2], p->getX()[0], - // p->getX()[1], p->getX()[2]); } } } @@ -772,10 +762,6 @@ void LinkedCellsContainer::applyPeriodicBoundary(const size_t dimension) { const auto adjacent_cell_index = cellCoordToIndex(adjacent_cell_coordinates); - // // account for the dimension that is checked - // particle_distance_offset[problematic_dimension] = - // domain[problematic_dimension]; - // iterate over all pairs and calculate force for (const auto &p : cells_[cell_index]) { diff --git a/tests/CheckpointTest.cpp b/tests/CheckpointTest.cpp index 0b608010..7aa4c97b 100644 --- a/tests/CheckpointTest.cpp +++ b/tests/CheckpointTest.cpp @@ -82,7 +82,7 @@ TEST(Checkpoint, cuboid) { } } -/* +/** * Test whether membranes (and especially the particle neighbours) are correctly * translated into a checkpoint */ @@ -117,7 +117,6 @@ TEST(Checkpoint, membrane) { char arg01[] = "MolSim"; char arg11[] = "-f"; char arg21[] = "../../tests/checkpoint_output_membrane_test.xml"; - // char arg31[] = "-c"; char* argv1[] = {arg01, arg11, arg21}; auto [name1, step1, write_checkpoint1] = CLArgumentParser::parse(3, argv1); From 0eb0873508b9ea2c2fd422a70b001c3dfe401374 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Fri, 31 Jan 2025 05:47:29 +0100 Subject: [PATCH 132/136] Finally fix checkpointing guide --- README.md | 30 +++++++++++++++++++++++------- 1 file changed, 23 insertions(+), 7 deletions(-) diff --git a/README.md b/README.md index d4d6680a..ad75b2e8 100644 --- a/README.md +++ b/README.md @@ -8,6 +8,7 @@ Final Assignment - Cmake 3.28.3 - Doxygen 1.9.8 (`sudo apt install doxygen`) - Libxerces (`sudo apt install libxerces-c-dev`) + ## Build ### Configuration @@ -33,12 +34,15 @@ Final Assignment cmake -S . -B build -DBUILD_TESTS=ON ``` -To build with Intel's C++ compiler (```icx```/```icpx```), set the following options (currently this is on the [`coolmuc_test`](https://github.com/jkr11/MolSim/tree/coolmuc_test) branch, but it works locally) +To build with Intel's C++ compiler (```icx```/```icpx```), set the following options (currently this is on the [ +`coolmuc_test`](https://github.com/jkr11/MolSim/tree/coolmuc_test) branch, but it works locally) ```bash cmake -S . -B build -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx ``` -for other compilers add the necessary compiler id to the options. + +for other compilers add the necessary compiler id to the options. + ```bash cd build/tests make -j $(nproc) @@ -79,6 +83,7 @@ Using the build script in `/script/` - Please note that `$BUILD` and `$INPUT` are only available if the scripts are executed via source. ### CMake Options + ```console - ENABLE_BENCHMARK : enables benchmark mode with no printing of info and writing to files - BUILD_TESTS : enables and builds the tests/ directory in the build directory @@ -100,21 +105,32 @@ Using the build script in `/script/` ``` - Output is located in `./output/` -- Checkpoints as an input have to be explicitely stated in the input ```.xml``` file. I would recommend putting - checkpoint into `/input/`. -A quick example for checkpointing in Assignment 4 task 3: (in `build/src`) +- Checkpoints as an input have to be explicitely stated in the input ```.xml``` file. In order to verify against the + checkpoint schema, all checkpoint files must point to the valid schema. As this location is hardcoded, all checkpoints + work out of the box if they are in the `/input/` directory. If they are somewhere else, you have to adjust the schema + path in the header of the checkpoint file. + +- A quick example for checkpointing in Assignment 4 task 3: (in `build/src`) + ```bash ./MolSim -f ../../input/week43checkpoint.xml -c ../../input/ ..... This eventually writes the checkpoint after running ---------- ``` -the add the following to week43.xml: + +the add the following to week43.xml: + ```xml + - ../../input/ + ../../input/ + + ... ``` + and run + ```bash ./MolSim -f ../../input/week43.xml ``` From f7b499a50dc1aee299bbd8839a126b8bb707a8f5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Maximilian=20B=C3=B6hmichen?= Date: Fri, 31 Jan 2025 06:09:39 +0100 Subject: [PATCH 133/136] clang format --- src/calc/VerletIntegrator.cpp | 1 - src/calc/VerletIntegrator.h | 4 ++-- src/defs/Generators/CuboidGenerator.cpp | 1 - src/defs/Generators/SpheroidGenerator.cpp | 7 ++++--- src/forces/IndexForce.h | 4 ++-- src/forces/SingularGravity.cpp | 2 +- src/io/file/out/XmlWriter.cpp | 4 ++-- 7 files changed, 11 insertions(+), 12 deletions(-) diff --git a/src/calc/VerletIntegrator.cpp b/src/calc/VerletIntegrator.cpp index 5e068362..722c44c8 100644 --- a/src/calc/VerletIntegrator.cpp +++ b/src/calc/VerletIntegrator.cpp @@ -3,7 +3,6 @@ // #include "VerletIntegrator.h" - #include "../utils/ArrayUtils.h" #include "utils/SpdWrapper.h" diff --git a/src/calc/VerletIntegrator.h b/src/calc/VerletIntegrator.h index 484afe0d..bfa7a860 100644 --- a/src/calc/VerletIntegrator.h +++ b/src/calc/VerletIntegrator.h @@ -62,7 +62,7 @@ class VerletIntegrator { index_forces_(std::move(index_forces)), delta_t_(delta_t), current_time_(0), - strategy_(strategy) {}; + strategy_(strategy){}; /** * @brief Create Integrator object with Strategy 3 (no OpenMP) @@ -81,7 +81,7 @@ class VerletIntegrator { singular_forces_(std::move(singular_forces)), index_forces_(std::move(index_forces)), delta_t_(delta_t), - current_time_(0) {}; + current_time_(0){}; /** * @brief Virtual destructor for all Integrator inheritors diff --git a/src/defs/Generators/CuboidGenerator.cpp b/src/defs/Generators/CuboidGenerator.cpp index dfbb8086..ab8c6761 100644 --- a/src/defs/Generators/CuboidGenerator.cpp +++ b/src/defs/Generators/CuboidGenerator.cpp @@ -8,7 +8,6 @@ #include "utils/MaxwellBoltzmannDistribution.h" #include "utils/SpdWrapper.h" - CuboidGenerator::CuboidGenerator(const dvec3 &corner, const std::array &dimensions, const double h, const double m, diff --git a/src/defs/Generators/SpheroidGenerator.cpp b/src/defs/Generators/SpheroidGenerator.cpp index 4bf8b275..21ab327f 100644 --- a/src/defs/Generators/SpheroidGenerator.cpp +++ b/src/defs/Generators/SpheroidGenerator.cpp @@ -16,8 +16,8 @@ SpheroidGenerator::SpheroidGenerator(const dvec3& origin, const int radius, const int type, const double mv, const bool two_d) : origin_(origin), - radius_(radius - - 1), // needs to be minus one because we consider the origin as one + radius_(radius - 1), // needs to be minus one because we consider the + // origin as one h_(h), m_(m), initial_velocity_(initial_velocity), @@ -48,7 +48,8 @@ void SpheroidGenerator::generate(std::vector& particles) { if (two_d_) { size = static_cast(M_PI * std::pow((radius_ + h_) / h_, 2)); } else { - size = static_cast((4.0 / 3.0) * M_PI * std::pow((radius_ + h_) / h_, 3)); + size = + static_cast((4.0 / 3.0) * M_PI * std::pow((radius_ + h_) / h_, 3)); } particles.reserve(size); DEBUG_PRINT("Reserved " + std::to_string(size)); diff --git a/src/forces/IndexForce.h b/src/forces/IndexForce.h index c8be4491..5d304936 100644 --- a/src/forces/IndexForce.h +++ b/src/forces/IndexForce.h @@ -10,8 +10,8 @@ #include "defs/containers/ParticleContainer.h" /** - * @brief Holds the Index Force. Index force acts on cuboid coordinates specified - * before the simulation + * @brief Holds the Index Force. Index force acts on cuboid coordinates + * specified before the simulation */ class IndexForce { /** diff --git a/src/forces/SingularGravity.cpp b/src/forces/SingularGravity.cpp index b24775d7..ff94ec32 100644 --- a/src/forces/SingularGravity.cpp +++ b/src/forces/SingularGravity.cpp @@ -4,7 +4,7 @@ #include "SingularGravity.h" SingularGravity::SingularGravity(const double g, const int axis) - : g_(g), axis_(axis) {}; + : g_(g), axis_(axis){}; dvec3 SingularGravity::applyForce(const Particle& p) const { dvec3 force{0.0, 0.0, 0.0}; diff --git a/src/io/file/out/XmlWriter.cpp b/src/io/file/out/XmlWriter.cpp index 7379b475..aa274836 100644 --- a/src/io/file/out/XmlWriter.cpp +++ b/src/io/file/out/XmlWriter.cpp @@ -3,10 +3,11 @@ // #include "XmlWriter.h" +#include #include #include #include -#include + #include "defs/Thermostat.h" #include "io/file/out/checkpoint-schema.hxx" @@ -52,7 +53,6 @@ void XmlWriter::writeFile(ParticleContainer& particle_container, map[""].name = ""; map[""].schema = "../src/io/file/out/checkpoint-schema.xsd"; - std::ostringstream file_name; CheckpointType checkpoint{xml_particles}; From e63375b3def6659105fdc26d15c38e062c08b59b Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sun, 19 Oct 2025 16:07:07 +0200 Subject: [PATCH 134/136] typo --- src/defs/Generators/MembraneGenerator.cpp | 6 +++--- src/defs/containers/LinkedCellsContainer.cpp | 8 ++++---- 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/src/defs/Generators/MembraneGenerator.cpp b/src/defs/Generators/MembraneGenerator.cpp index ee2fa92a..9ead749b 100644 --- a/src/defs/Generators/MembraneGenerator.cpp +++ b/src/defs/Generators/MembraneGenerator.cpp @@ -28,14 +28,14 @@ MembraneGenerator::MembraneGenerator( two_d_(two_d), indices_(indices) { DEBUG_PRINT_FMT("CuboidGenerator of dim {} created with parameters:", - twoD ? 2 : 3); + two_d ? 2 : 3); DEBUG_PRINT_FMT("corner: ({}, {}, {})", corner[0], corner[1], corner[2]); DEBUG_PRINT_FMT("dimensions: ({}, {}, {})", dimensions[0], dimensions[1], dimensions[2]); DEBUG_PRINT_FMT("h: {}", h); DEBUG_PRINT_FMT("m: {}", m); - DEBUG_PRINT_FMT("initialVelocity: ({}, {}, {})", initialVelocity[0], - initialVelocity[1], initialVelocity[2]); + DEBUG_PRINT_FMT("initialVelocity: ({}, {}, {})", initial_velocity[0], + initial_velocity[1], initial_velocity[2]); DEBUG_PRINT_FMT("mv: {}", mv); DEBUG_PRINT_FMT("epsilon: {}", epsilon); DEBUG_PRINT_FMT("sigma: {}", sigma); diff --git a/src/defs/containers/LinkedCellsContainer.cpp b/src/defs/containers/LinkedCellsContainer.cpp index de600d4f..b1bbb7bb 100644 --- a/src/defs/containers/LinkedCellsContainer.cpp +++ b/src/defs/containers/LinkedCellsContainer.cpp @@ -502,8 +502,8 @@ void LinkedCellsContainer::computeInteractiveForcesC18( cell_coordinate[2] + offset[2]}; if (!isValidCellCoordinate(neighbour_coord)) { - DEBUG_PRINT_FMT("Invalid coord: ({}, {}, {})", neighbourCoord[0], - neighbourCoord[1], neighbourCoord[2]) + DEBUG_PRINT_FMT("Invalid coord: ({}, {}, {})", neighbour_coord[0], + neighbour_coord[1], neighbour_coord[2]) continue; } @@ -511,8 +511,8 @@ void LinkedCellsContainer::computeInteractiveForcesC18( DEBUG_PRINT_FMT( "Checking cell i={}; c=({}, {}, {}) for pairs (offset = ({}, {}, " "{}))", - neighbourIndex, neighbourCoord[0], neighbourCoord[1], - neighbourCoord[2], offset[0], offset[1], offset[2]); + neighbourIndex, neighbour_coord[0], neighbour_coord[1], + neighbour_coord[2], offset[0], offset[1], offset[2]); // go over all pairs with neighbour particles auto &neighbour_particles = cells_[neighbourIndex]; From 92cd8ae81ca6ac4611b63ac2dc3e879ba1251a58 Mon Sep 17 00:00:00 2001 From: jkr11 <113939131+jkr11@users.noreply.github.com> Date: Sun, 19 Oct 2025 16:07:20 +0200 Subject: [PATCH 135/136] backup slides --- slides/assignment_1_slides.pdf | Bin 0 -> 340092 bytes slides/assignment_2_slides.pdf | Bin 0 -> 398418 bytes slides/assignment_3_slides.pdf | Bin 0 -> 554915 bytes 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Assignment +### Slides: + +- **[Assignment 1](slides/assignment_1_slides.pdf):** Intro +- **[Assignment 2](slides/assignment_2_slides.pdf):** Performance and Tests +- **[Assignment 3](slides/assignment_3_slides.pdf):** Linked Cells Container +- **[Assignment 4](slides/assignment_4_slides.pdf):** Boundary Conditions & SuperMUC +- **[Assignment 5](slides/assignment_5_slides.pdf):** Parallelization Schemes + ## Dependencies

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