From 23b55b20ae48f3d33ea17c75fefe7329ee748e00 Mon Sep 17 00:00:00 2001 From: "Raul P. Pelaez" Date: Mon, 28 Jul 2025 14:47:14 +0200 Subject: [PATCH 01/30] feat(dpstokes): allow non-square boxes --- solvers/DPStokes/mobility.h | 20 +++++++++----------- 1 file changed, 9 insertions(+), 11 deletions(-) diff --git a/solvers/DPStokes/mobility.h b/solvers/DPStokes/mobility.h index d98b191..95abf18 100644 --- a/solvers/DPStokes/mobility.h +++ b/solvers/DPStokes/mobility.h @@ -50,10 +50,6 @@ class DPStokes : public libmobility::Mobility { void setParametersDPStokes(DPStokesParameters i_dppar) { this->dppar = i_dppar; - if (this->dppar.Lx != this->dppar.Ly) - throw std::runtime_error("[DPStokes] Only square periodic boxes (Lx = " - "Ly) are currently supported.\n"); - dpstokes = std::make_shared(); } @@ -83,18 +79,20 @@ class DPStokes : public libmobility::Mobility { this->dppar.alpha = this->dppar.w * 0.5; this->dppar.tolerance = 1e-6; - int N = floor(this->dppar.Lx / h); - N += N % 2; + int Nx = floor(this->dppar.Lx / h); + Nx += Nx % 2; + int Ny = floor(this->dppar.Ly / h); + Ny += Ny % 2; - this->dppar.nx = N; - this->dppar.ny = N; + this->dppar.nx = Nx; + this->dppar.ny = Ny; // note: this part is only configured for square boxes if (this->dppar.allowChangingBoxSize) { // adjust box size to suit h - this->dppar.Lx = N * h; - this->dppar.Ly = N * h; + this->dppar.Lx = Nx * h; + this->dppar.Ly = Ny * h; } else { // adjust h so that L/h is an integer - h = this->dppar.Lx / N; + h = this->dppar.Lx / Nx; double arg = this->dppar.hydrodynamicRadius / (this->dppar.w * h); this->dppar.beta = dpstokes_polys::polyEval(dpstokes_polys::cbetam_inv, arg); From 513075d076cb4dd95fb27b6082c7c6e1a648623f Mon Sep 17 00:00:00 2001 From: "Raul P. Pelaez" Date: Tue, 29 Jul 2025 17:23:22 +0200 Subject: [PATCH 02/30] test: add test for non-square boxes --- tests/test_dpstokes.py | 39 +++++++++++++++++++++++++++++++++++++++ 1 file changed, 39 insertions(+) create mode 100644 tests/test_dpstokes.py diff --git a/tests/test_dpstokes.py b/tests/test_dpstokes.py new file mode 100644 index 0000000..fe478ce --- /dev/null +++ b/tests/test_dpstokes.py @@ -0,0 +1,39 @@ +import numpy as np +import libMobility as lm + + +def compute_with_dpstokes(pos, forces, lx, ly): + lz = 15 + params = {"viscosity": 1 / (6 * np.pi), "hydrodynamicRadius": 1.0} + dpstokes = lm.DPStokes( + periodicityX="periodic", periodicityY="periodic", periodicityZ="single_wall" + ) + dpstokes.setParameters(Lx=lx, Ly=ly, zmin=-1.0, zmax=lz) + dpstokes.initialize(**params) + dpstokes.setPositions(pos) + mf_dp, _ = dpstokes.Mdot(forces=forces) + return mf_dp + + +def test_non_square_box(): + pos_or = np.random.uniform(-8, 8, (10, 3)).astype(np.float32) + forces_or = np.random.uniform(-1, 1, (10, 3)).astype(np.float32) + forces_or -= np.mean(forces_or, axis=0) # Center the forces around zero + + mf_dp_cube = compute_with_dpstokes(pos_or, forces_or, lx=16.0, ly=16.0) + + # This must be identical than doubling the box size in x and repeating the particles + pos = np.vstack((pos_or, pos_or + np.array([16.0, 0.0, 0.0]))) + forces = np.vstack((forces_or, forces_or)) + mf_dp_lx = compute_with_dpstokes(pos, forces, lx=32.0, ly=16.0)[: len(pos_or), :] + + # And the same for doubling the box size in y + pos = np.vstack((pos_or, pos_or + np.array([0.0, 16.0, 0.0]))) + forces = np.vstack((forces_or, forces_or)) + mf_dp_ly = compute_with_dpstokes(pos, forces, lx=16.0, ly=32.0)[: len(pos_or), :] + assert np.allclose( + mf_dp_lx, mf_dp_cube, rtol=1e-3, atol=1e-2 + ), "DPStokes lx=32.0 does not match cube" + assert np.allclose( + mf_dp_ly, mf_dp_cube, rtol=1e-3, atol=1e-2 + ), "DPStokes ly=32.0 does not match cube" From df59f4e0d6a00b01f237dbd22b0d58b4547080cb Mon Sep 17 00:00:00 2001 From: "Raul P. Pelaez" Date: Tue, 29 Jul 2025 17:35:23 +0200 Subject: [PATCH 03/30] chore: bump uammd --- CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 41cdea3..0ab13fe 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -46,7 +46,7 @@ endif() FetchContent_Declare( uammd GIT_REPOSITORY https://github.com/RaulPPelaez/uammd/ - GIT_TAG v2.9.0 + GIT_TAG v2.10.0 EXCLUDE_FROM_ALL ) FetchContent_MakeAvailable(uammd) From 97c5ee07e84f2f15b7c7366be818270949b7aeda Mon Sep 17 00:00:00 2001 From: "Raul P. Pelaez" Date: Wed, 30 Jul 2025 11:58:57 +0200 Subject: [PATCH 04/30] feat: recompute h using the smallest current value between X and Y --- solvers/DPStokes/mobility.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/solvers/DPStokes/mobility.h b/solvers/DPStokes/mobility.h index 95abf18..afe45b2 100644 --- a/solvers/DPStokes/mobility.h +++ b/solvers/DPStokes/mobility.h @@ -92,7 +92,7 @@ class DPStokes : public libmobility::Mobility { this->dppar.Lx = Nx * h; this->dppar.Ly = Ny * h; } else { // adjust h so that L/h is an integer - h = this->dppar.Lx / Nx; + h = std::min(this->dppar.Lx / Nx, this->dppar.Ly / Ny); double arg = this->dppar.hydrodynamicRadius / (this->dppar.w * h); this->dppar.beta = dpstokes_polys::polyEval(dpstokes_polys::cbetam_inv, arg); From f72e852f9f42b2a5197ba1a3e2f9b33f62ba440d Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Thu, 14 Aug 2025 14:02:17 -0600 Subject: [PATCH 05/30] slightly simplified existing wall tests --- tests/test_wall_mobility.py | 95 ++++++++++++------------------------- 1 file changed, 30 insertions(+), 65 deletions(-) diff --git a/tests/test_wall_mobility.py b/tests/test_wall_mobility.py index 569cf05..0945238 100644 --- a/tests/test_wall_mobility.py +++ b/tests/test_wall_mobility.py @@ -2,48 +2,26 @@ import numpy as np from libMobility import DPStokes, NBody -import libMobility from utils import compute_M, get_wall_params import os # NOTE: Some of the following tests will only pass if compiled with double precision. # This is because the reference data was generated in double precision. -precision = np.float32 if NBody.precision == "float" else np.float64 - +precision_str = "float" if NBody.precision == "float" else "double" ref_dir = os.path.dirname(os.path.abspath(__file__)) + "/ref/" @pytest.mark.parametrize( - ("Solver", "periodicity", "tol", "ref_file"), + ("Solver", "periodicity", "ref_file"), [ - ( - DPStokes, - ("periodic", "periodic", "single_wall"), - 1e-6, - "self_mobility_bw_w4.npz", - ), - ( - DPStokes, - ("periodic", "periodic", "two_walls"), - 1e-6, - "self_mobility_sc_w4.npz", - ), - ( - NBody, - ("open", "open", "single_wall"), - 1e-6, - "self_mobility_bw_ref_noimg.npz", - ), + (DPStokes, ("periodic", "periodic", "single_wall"), "self_mobility_bw_w4.npz"), + (DPStokes, ("periodic", "periodic", "two_walls"), "self_mobility_sc_w4.npz"), + (NBody, ("open", "open", "single_wall"), "self_mobility_bw_ref_noimg.npz"), ], ) @pytest.mark.parametrize("wallHeight", [0, 5.4, -10]) -def test_self_mobility_linear(Solver, periodicity, tol, ref_file, wallHeight): - if precision == np.float32 and Solver.__name__ == "DPStokes": - pytest.skip( - "The test is only valid for double precision due to how reference data was generated." - ) - +def test_self_mobility_linear(Solver, periodicity, ref_file, wallHeight): xymax = 76.8 params = get_wall_params(Solver.__name__, wallHeight) includeAngular = False @@ -54,6 +32,8 @@ def test_self_mobility_linear(Solver, periodicity, tol, ref_file, wallHeight): hydrodynamicRadius = 1.0 eta = 1 / 4 / np.sqrt(np.pi) + tol = 100 * np.finfo(precision_str).eps + solver = Solver(*periodicity) solver.setParameters(**params) numberParticles = 1 @@ -64,18 +44,18 @@ def test_self_mobility_linear(Solver, periodicity, tol, ref_file, wallHeight): nHeights = len(refHeights) - normMat = np.ones((3 * numberParticles, 3 * numberParticles), dtype=precision) + normMat = np.ones((3 * numberParticles, 3 * numberParticles), dtype=precision_str) diag_ind = np.diag_indices_from(normMat) normMat[diag_ind] = 1 / ( 6 * np.pi * eta * hydrodynamicRadius ) # only for diag elements as this is for self mobility allM = np.zeros( - (nHeights, 3 * numberParticles, 3 * numberParticles), dtype=precision + (nHeights, 3 * numberParticles, 3 * numberParticles), dtype=precision_str ) for i in range(0, nHeights): positions = np.array( - [[xymax / 2, xymax / 2, refHeights[i] + wallHeight]], dtype=precision + [[xymax / 2, xymax / 2, refHeights[i] + wallHeight]], dtype=precision_str ) solver.setPositions(positions) @@ -95,35 +75,19 @@ def test_self_mobility_linear(Solver, periodicity, tol, ref_file, wallHeight): @pytest.mark.parametrize( - ("Solver", "periodicity", "tol", "ref_file"), + ("Solver", "periodicity", "ref_file"), [ - ( - DPStokes, - ("periodic", "periodic", "single_wall"), - 1e-6, - "pair_mobility_bw_w4.npz", - ), - ( - DPStokes, - ("periodic", "periodic", "two_walls"), - 1e-6, - "pair_mobility_sc_w4.npz", - ), + (DPStokes, ("periodic", "periodic", "single_wall"), "pair_mobility_bw_w4.npz"), + (DPStokes, ("periodic", "periodic", "two_walls"), "pair_mobility_sc_w4.npz"), ( NBody, ("open", "open", "single_wall"), - 1e-4, "pair_mobility_bw_ref_noimg_offset_x.npz", ), ], ) @pytest.mark.parametrize("wallHeight", [0, 5.4, -10]) -def test_pair_mobility_linear(Solver, periodicity, ref_file, tol, wallHeight): - if precision == np.float32 and Solver.__name__ == "DPStokes": - pytest.skip( - "The test is only valid for double precision due to how reference data was generated." - ) - +def test_pair_mobility_linear(Solver, periodicity, ref_file, wallHeight): xymax = 76.8 params = get_wall_params(Solver.__name__, wallHeight) includeAngular = False @@ -135,7 +99,7 @@ def test_pair_mobility_linear(Solver, periodicity, ref_file, tol, wallHeight): radH = 1.0 # hydrodynamic radius eta = 1 / 4 / np.sqrt(np.pi) - tol = 100 * np.finfo(precision).eps + tol = 100 * np.finfo(precision_str).eps solver = Solver(*periodicity) solver.setParameters(**params) @@ -146,14 +110,14 @@ def test_pair_mobility_linear(Solver, periodicity, ref_file, tol, wallHeight): ) normMat = (1 / (6 * np.pi * eta)) * np.ones( - (3 * numberParticles, 3 * numberParticles), dtype=precision + (3 * numberParticles, 3 * numberParticles), dtype=precision_str ) seps = np.array([3 * radH, 4 * radH, 8 * radH]) nSeps = len(seps) allM = np.zeros( - (nSeps, nHeights, 3 * numberParticles, 3 * numberParticles), dtype=precision + (nSeps, nHeights, 3 * numberParticles, 3 * numberParticles), dtype=precision_str ) for i in range(0, nSeps): for k in range(0, nHeights): @@ -163,7 +127,7 @@ def test_pair_mobility_linear(Solver, periodicity, ref_file, tol, wallHeight): [xpos + seps[i] / 2, xpos, refHeights[k] + wallHeight], [xpos - seps[i] / 2, xpos, refHeights[k] + wallHeight], ], - dtype=precision, + dtype=precision_str, ) solver.setPositions(positions) @@ -187,7 +151,7 @@ def test_pair_mobility_linear(Solver, periodicity, ref_file, tol, wallHeight): ) @pytest.mark.parametrize("wallHeight", [0, 5.4, -10]) def test_self_mobility_angular(Solver, periodicity, ref_file, wallHeight): - if precision == np.float32 and Solver.__name__ == "DPStokes": + if precision_str == np.float32 and Solver.__name__ == "DPStokes": pytest.skip( "The test is only valid for double precision due to how reference data was generated." ) @@ -198,8 +162,9 @@ def test_self_mobility_angular(Solver, periodicity, ref_file, wallHeight): hydrodynamicRadius = 1.0 eta = 1 / 4 / np.sqrt(np.pi) + tol = 100 * np.finfo(precision_str).eps + includeAngular = True - tol = 1e-6 ref = np.load(ref_dir + ref_file) refM = ref["M"] @@ -216,18 +181,18 @@ def test_self_mobility_angular(Solver, periodicity, ref_file, wallHeight): nHeights = len(refHeights) - normMat = np.zeros((6 * numberParticles, 6 * numberParticles), dtype=precision) + normMat = np.zeros((6 * numberParticles, 6 * numberParticles), dtype=precision_str) normMat[0:3, 0:3] = 1 / (6 * np.pi * eta * hydrodynamicRadius) # tt normMat[3:, 3:] = 1 / (8 * np.pi * eta * hydrodynamicRadius**3) # rr normMat[3:, 0:3] = 1 / (6 * np.pi * eta * hydrodynamicRadius**2) # tr normMat[0:3, 3:] = 1 / (6 * np.pi * eta * hydrodynamicRadius**2) # rt allM = np.zeros( - (nHeights, 6 * numberParticles, 6 * numberParticles), dtype=precision + (nHeights, 6 * numberParticles, 6 * numberParticles), dtype=precision_str ) for i in range(0, nHeights): positions = np.array( - [[xymax / 2, xymax / 2, refHeights[i] + wallHeight]], dtype=precision + [[xymax / 2, xymax / 2, refHeights[i] + wallHeight]], dtype=precision_str ) solver.setPositions(positions) @@ -251,7 +216,7 @@ def test_self_mobility_angular(Solver, periodicity, ref_file, wallHeight): @pytest.mark.parametrize("offset", ["x", "y"]) @pytest.mark.parametrize("wallHeight", [0, 5.4, -10]) def test_pair_mobility_angular(Solver, periodicity, ref_file, offset, wallHeight): - if precision == np.float32 and Solver.__name__ == "DPStokes": + if precision_str == np.float32 and Solver.__name__ == "DPStokes": pytest.skip( "The test is only valid for double precision due to how reference data was generated." ) @@ -262,7 +227,7 @@ def test_pair_mobility_angular(Solver, periodicity, ref_file, offset, wallHeight eta = 1 / 4 / np.sqrt(np.pi) includeAngular = True - tol = 1e-6 + tol = 100 * np.finfo(precision_str).eps ref_file += "_offset_" + offset + ".npz" ref = np.load(ref_dir + ref_file) @@ -285,7 +250,7 @@ def test_pair_mobility_angular(Solver, periodicity, ref_file, offset, wallHeight ) nSeps = len(seps) - normMat = np.zeros((6 * nP, 6 * nP), dtype=precision) + normMat = np.zeros((6 * nP, 6 * nP), dtype=precision_str) normMat[0 : 3 * nP, 0 : 3 * nP] = 1 / (6 * np.pi * eta * hydrodynamicRadius) # tt normMat[3 * nP :, 3 * nP :] = 1 / (8 * np.pi * eta * hydrodynamicRadius**3) # rr normMat[3 * nP :, 0 : 3 * nP] = 1 / (6 * np.pi * eta * hydrodynamicRadius**2) # tr @@ -299,7 +264,7 @@ def test_pair_mobility_angular(Solver, periodicity, ref_file, offset, wallHeight raise ValueError("Test for offset in {} not implemented".format(offset)) xpos = xymax / 2 - allM = np.zeros((nSeps, nHeights, 6 * nP, 6 * nP), dtype=precision) + allM = np.zeros((nSeps, nHeights, 6 * nP, 6 * nP), dtype=precision_str) for i in range(0, nSeps): seps_vec = (seps[i] * offset_vec) / 2 for k in range(0, nHeights): @@ -308,7 +273,7 @@ def test_pair_mobility_angular(Solver, periodicity, ref_file, offset, wallHeight [xpos, xpos, refHeights[k] + wallHeight] + seps_vec, [xpos, xpos, refHeights[k] + wallHeight] - seps_vec, ], - dtype=precision, + dtype=precision_str, ) solver.setPositions(positions) From 2edfa4557849d5d43c634c54b8fa0b0fded5984a Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Thu, 14 Aug 2025 17:42:41 -0600 Subject: [PATCH 06/30] make particles initialize above the wall for dpstokes test --- tests/test_dpstokes.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/test_dpstokes.py b/tests/test_dpstokes.py index fe478ce..fd5725b 100644 --- a/tests/test_dpstokes.py +++ b/tests/test_dpstokes.py @@ -3,12 +3,11 @@ def compute_with_dpstokes(pos, forces, lx, ly): - lz = 15 params = {"viscosity": 1 / (6 * np.pi), "hydrodynamicRadius": 1.0} dpstokes = lm.DPStokes( periodicityX="periodic", periodicityY="periodic", periodicityZ="single_wall" ) - dpstokes.setParameters(Lx=lx, Ly=ly, zmin=-1.0, zmax=lz) + dpstokes.setParameters(Lx=lx, Ly=ly, zmin=-8.0, zmax=8.0) dpstokes.initialize(**params) dpstokes.setPositions(pos) mf_dp, _ = dpstokes.Mdot(forces=forces) @@ -16,8 +15,9 @@ def compute_with_dpstokes(pos, forces, lx, ly): def test_non_square_box(): - pos_or = np.random.uniform(-8, 8, (10, 3)).astype(np.float32) - forces_or = np.random.uniform(-1, 1, (10, 3)).astype(np.float32) + nP = 2 + pos_or = np.random.uniform(-8, 8, (nP, 3)).astype(np.float32) + forces_or = np.random.uniform(-1, 1, (nP, 3)).astype(np.float32) forces_or -= np.mean(forces_or, axis=0) # Center the forces around zero mf_dp_cube = compute_with_dpstokes(pos_or, forces_or, lx=16.0, ly=16.0) From f925731c9074718fa9054da2905bd582d8d3f88d Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Fri, 15 Aug 2025 12:57:50 -0600 Subject: [PATCH 07/30] add simple test for isotropy in dpstokes, it's failing --- tests/test_dpstokes.py | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) diff --git a/tests/test_dpstokes.py b/tests/test_dpstokes.py index fd5725b..9b418a3 100644 --- a/tests/test_dpstokes.py +++ b/tests/test_dpstokes.py @@ -37,3 +37,22 @@ def test_non_square_box(): assert np.allclose( mf_dp_ly, mf_dp_cube, rtol=1e-3, atol=1e-2 ), "DPStokes ly=32.0 does not match cube" + + +def test_isotropy(): + L0 = 16.0 + L_fact = 2.0 + + f_x = np.array([1.0, 0.0, 0.0]) + f_y = np.array([0.0, 1.0, 0.0]) + + n_runs = 5 + for _ in range(n_runs): + pos = np.random.uniform(-8, 8, (3)).astype(np.float32) + + mf_x = compute_with_dpstokes(pos, f_x, lx=L0 * L_fact, ly=L0) + mf_y = compute_with_dpstokes(pos, f_y, lx=L0, ly=L0 * L_fact) + + assert np.allclose(mf_x[0], mf_y[1], rtol=1e-3, atol=1e-2) + assert np.allclose(mf_x[1], mf_y[0], rtol=1e-3, atol=1e-2) + assert np.allclose(mf_x[2], mf_y[2], rtol=1e-3, atol=1e-2) From 7b4f5b82cbe2c9ac9077bcc04d3b3da0ad401970 Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Fri, 15 Aug 2025 17:23:08 -0600 Subject: [PATCH 08/30] interface changes for variable beta per dimension in UAMMD for dpstokes --- solvers/DPStokes/extra/uammd_interface.h | 3 +- solvers/DPStokes/extra/uammd_wrapper.cu | 10 ++++-- solvers/DPStokes/mobility.h | 18 +++++++--- tests/test_dpstokes.py | 42 ++++++++++++++++++++++++ 4 files changed, 64 insertions(+), 9 deletions(-) diff --git a/solvers/DPStokes/extra/uammd_interface.h b/solvers/DPStokes/extra/uammd_interface.h index cc502fa..fa4f4a1 100644 --- a/solvers/DPStokes/extra/uammd_interface.h +++ b/solvers/DPStokes/extra/uammd_interface.h @@ -32,7 +32,8 @@ struct PyParameters { real tolerance = 1e-5; real w, w_d; real hydrodynamicRadius = -1; - real beta = -1; + real beta_x = -1; + real beta_y = -1; real beta_d = -1; real alpha = -1; real alpha_d = -1; diff --git a/solvers/DPStokes/extra/uammd_wrapper.cu b/solvers/DPStokes/extra/uammd_wrapper.cu index e68b871..4baeb6c 100644 --- a/solvers/DPStokes/extra/uammd_wrapper.cu +++ b/solvers/DPStokes/extra/uammd_wrapper.cu @@ -53,8 +53,11 @@ auto createFCMParameters(PyParameters pypar) { par.tolerance = pypar.tolerance; par.box = uammd::Box({pypar.Lx, pypar.Ly, pypar.zmax - pypar.zmin}); par.cells = {pypar.nx, pypar.ny, pypar.nz}; - par.kernel = std::make_shared(pypar.w, pypar.alpha, pypar.beta, - pypar.Lx / pypar.nx); + par.kernel = + std::make_shared(pypar.w, pypar.alpha, + pypar.beta_x, // TODO beta parameter may need to + // be adjusted for non-square? + pypar.Lx / pypar.nx); par.kernelTorque = std::make_shared( pypar.w_d, pypar.alpha_d, pypar.beta_d, pypar.Lx / pypar.nx); return par; @@ -84,7 +87,8 @@ auto createDPStokesParameters(PyParameters pypar) { par.w = pypar.w; par.w_d = pypar.w_d; par.hydrodynamicRadius = pypar.hydrodynamicRadius; - par.beta = pypar.beta; + par.beta_x = pypar.beta_x; + par.beta_y = pypar.beta_y; par.beta_d = pypar.beta_d; par.alpha = pypar.alpha; par.alpha_d = pypar.alpha_d; diff --git a/solvers/DPStokes/mobility.h b/solvers/DPStokes/mobility.h index afe45b2..12b0ee8 100644 --- a/solvers/DPStokes/mobility.h +++ b/solvers/DPStokes/mobility.h @@ -67,13 +67,15 @@ class DPStokes : public libmobility::Mobility { if (ipar.includeAngular) { this->dppar.w = 6; this->dppar.w_d = 6; - this->dppar.beta = 1.327 * this->dppar.w; - this->dppar.beta_d = 2.217 * this->dppar.w; + this->dppar.beta_x = 1.327 * this->dppar.w; + this->dppar.beta_y = 1.327 * this->dppar.w; + this->dppar.beta_d = 2.217 * this->dppar.w_d; h = this->dppar.hydrodynamicRadius / 1.731; this->dppar.alpha_d = this->dppar.w_d * 0.5; } else { this->dppar.w = 4; - this->dppar.beta = 1.785 * this->dppar.w; + this->dppar.beta_x = 1.785 * this->dppar.w; + this->dppar.beta_y = 1.785 * this->dppar.w; h = this->dppar.hydrodynamicRadius / 1.205; } this->dppar.alpha = this->dppar.w * 0.5; @@ -92,9 +94,15 @@ class DPStokes : public libmobility::Mobility { this->dppar.Lx = Nx * h; this->dppar.Ly = Ny * h; } else { // adjust h so that L/h is an integer + real h_x = this->dppar.Lx / Nx; + real h_y = this->dppar.Ly / Ny; + std::cout << "h_x: " << h_x << ", h_y: " << h_y << std::endl; h = std::min(this->dppar.Lx / Nx, this->dppar.Ly / Ny); - double arg = this->dppar.hydrodynamicRadius / (this->dppar.w * h); - this->dppar.beta = + double arg = this->dppar.hydrodynamicRadius / (this->dppar.w * h_y); + this->dppar.beta_x = + dpstokes_polys::polyEval(dpstokes_polys::cbetam_inv, arg); + arg = this->dppar.hydrodynamicRadius / (this->dppar.w * h_x); + this->dppar.beta_y = dpstokes_polys::polyEval(dpstokes_polys::cbetam_inv, arg); } diff --git a/tests/test_dpstokes.py b/tests/test_dpstokes.py index 9b418a3..a27d7e6 100644 --- a/tests/test_dpstokes.py +++ b/tests/test_dpstokes.py @@ -56,3 +56,45 @@ def test_isotropy(): assert np.allclose(mf_x[0], mf_y[1], rtol=1e-3, atol=1e-2) assert np.allclose(mf_x[1], mf_y[0], rtol=1e-3, atol=1e-2) assert np.allclose(mf_x[2], mf_y[2], rtol=1e-3, atol=1e-2) + + +def test_hydro_radius(): + eta = 2.5 + a = 1.2 + L0 = 50.0 + L_fact = 1.0 + L = [L0 * L_fact, L0] + # L = [L0, L0 * L_fact] + solver = lm.DPStokes("periodic", "periodic", "open") + solver.setParameters(Lx=L[0], Ly=L[1], zmin=-8.0, zmax=8.0) + solver.initialize(hydrodynamicRadius=a, viscosity=eta) + + pos = np.random.uniform(-8, 8, (3)).astype(np.float32) + forces = np.random.uniform(-10, 10, (3)).astype(np.float32) + # forces = np.array([1.0, 0.0, 0.0], dtype=np.float32) + + n_reps = 1 + pos_tiled = np.tile(pos, (n_reps, 1)) + z_facts = np.arange(-(n_reps // 2), n_reps // 2 + 1) + pos_tiled[:, 2] = pos_tiled[:, 2] + 16 * z_facts + forces_tiled = np.tile(forces, (n_reps, 1)) + solver.setPositions(pos_tiled) + mf, _ = solver.Mdot(forces=forces_tiled) + + print(pos_tiled) + + # solver.setPositions(pos) + # mf, _ = solver.Mdot(forces=forces) + + mf_center = mf[n_reps // 2] + # mf_center = mf + + Km = 2.83 + a_x = Km / L[0] + 6 * np.pi * eta * mf_center[0] / forces[0] + a_y = Km / L[1] + 6 * np.pi * eta * mf_center[1] / forces[1] + a_z = Km / L[1] + 6 * np.pi * eta * mf_center[2] / forces[2] + # + print("1/a:", 1 / a) + print(a_x, a_y, a_z) + # print("1/6 pi eta a:", 1 / (6 * np.pi * eta * a)) + # print("mf: ", mf_center) From 1715f6cd16e23116f2cc5e43c30c59eaf9ba64a0 Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Fri, 15 Aug 2025 20:00:57 -0600 Subject: [PATCH 09/30] made box test more flexible --- tests/test_dpstokes.py | 34 +++++++++++++++++++++++----------- 1 file changed, 23 insertions(+), 11 deletions(-) diff --git a/tests/test_dpstokes.py b/tests/test_dpstokes.py index 9b418a3..2926323 100644 --- a/tests/test_dpstokes.py +++ b/tests/test_dpstokes.py @@ -20,23 +20,35 @@ def test_non_square_box(): forces_or = np.random.uniform(-1, 1, (nP, 3)).astype(np.float32) forces_or -= np.mean(forces_or, axis=0) # Center the forces around zero - mf_dp_cube = compute_with_dpstokes(pos_or, forces_or, lx=16.0, ly=16.0) + L_mult = 1.0 + L_short = 16.0 * L_mult + L_fact = 2.0 * L_mult + L_long = L_short * L_fact + + mf_dp_cube = compute_with_dpstokes(pos_or, forces_or, lx=L_short, ly=L_short) # This must be identical than doubling the box size in x and repeating the particles - pos = np.vstack((pos_or, pos_or + np.array([16.0, 0.0, 0.0]))) + pos = np.vstack((pos_or, pos_or + np.array([L_short, 0.0, 0.0]))) forces = np.vstack((forces_or, forces_or)) - mf_dp_lx = compute_with_dpstokes(pos, forces, lx=32.0, ly=16.0)[: len(pos_or), :] + mf_dp_lx = compute_with_dpstokes(pos, forces, lx=L_long, ly=L_short)[ + : len(pos_or), : + ] # And the same for doubling the box size in y - pos = np.vstack((pos_or, pos_or + np.array([0.0, 16.0, 0.0]))) + pos = np.vstack((pos_or, pos_or + np.array([0.0, L_short, 0.0]))) forces = np.vstack((forces_or, forces_or)) - mf_dp_ly = compute_with_dpstokes(pos, forces, lx=16.0, ly=32.0)[: len(pos_or), :] - assert np.allclose( - mf_dp_lx, mf_dp_cube, rtol=1e-3, atol=1e-2 - ), "DPStokes lx=32.0 does not match cube" - assert np.allclose( - mf_dp_ly, mf_dp_cube, rtol=1e-3, atol=1e-2 - ), "DPStokes ly=32.0 does not match cube" + mf_dp_ly = compute_with_dpstokes(pos, forces, lx=L_short, ly=L_long)[ + : len(pos_or), : + ] + lx_match = np.allclose(mf_dp_lx, mf_dp_cube, rtol=1e-3, atol=1e-2) + ly_match = np.allclose(mf_dp_ly, mf_dp_cube, rtol=1e-3, atol=1e-2) + + if not lx_match: + print("DPStokes lx=32.0 does not match cube") + if not ly_match: + print("DPStokes ly=32.0 does not match cube") + + assert lx_match and ly_match, "DPStokes non-square box test failed" def test_isotropy(): From 85c167a1f26dcaf360ea84445bbfca64e7cfc952 Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Fri, 15 Aug 2025 20:01:20 -0600 Subject: [PATCH 10/30] added m=6 params for monopole for testing --- solvers/DPStokes/mobility.h | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/solvers/DPStokes/mobility.h b/solvers/DPStokes/mobility.h index afe45b2..242f59f 100644 --- a/solvers/DPStokes/mobility.h +++ b/solvers/DPStokes/mobility.h @@ -72,9 +72,12 @@ class DPStokes : public libmobility::Mobility { h = this->dppar.hydrodynamicRadius / 1.731; this->dppar.alpha_d = this->dppar.w_d * 0.5; } else { - this->dppar.w = 4; - this->dppar.beta = 1.785 * this->dppar.w; - h = this->dppar.hydrodynamicRadius / 1.205; + // this->dppar.w = 4; + this->dppar.w = 6; + this->dppar.beta = 1.714 * this->dppar.w; + // this->dppar.beta = 1.785 * this->dppar.w; + // h = this->dppar.hydrodynamicRadius / 1.205; + h = this->dppar.hydrodynamicRadius / 1.554; } this->dppar.alpha = this->dppar.w * 0.5; this->dppar.tolerance = 1e-6; @@ -92,6 +95,7 @@ class DPStokes : public libmobility::Mobility { this->dppar.Lx = Nx * h; this->dppar.Ly = Ny * h; } else { // adjust h so that L/h is an integer + // TODO this is wrong? h = std::min(this->dppar.Lx / Nx, this->dppar.Ly / Ny); double arg = this->dppar.hydrodynamicRadius / (this->dppar.w * h); this->dppar.beta = From 1948aadb6e8abe4cbb1ce20c82dadeb12d889bf5 Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Tue, 19 Aug 2025 13:09:11 -0600 Subject: [PATCH 11/30] bump UAMMD version --- CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index a1d59d9..f660be3 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -46,7 +46,7 @@ endif() FetchContent_Declare( uammd GIT_REPOSITORY https://github.com/RaulPPelaez/uammd/ - GIT_TAG v2.11.0 + GIT_TAG v2.12.0 EXCLUDE_FROM_ALL ) FetchContent_MakeAvailable(uammd) From 581143b27471789ab1fd07f193a0746b40f04743 Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Tue, 19 Aug 2025 13:25:57 -0600 Subject: [PATCH 12/30] w=6 and w=4 params for testing --- solvers/DPStokes/mobility.h | 17 +++++++++-------- 1 file changed, 9 insertions(+), 8 deletions(-) diff --git a/solvers/DPStokes/mobility.h b/solvers/DPStokes/mobility.h index 242f59f..9f06484 100644 --- a/solvers/DPStokes/mobility.h +++ b/solvers/DPStokes/mobility.h @@ -72,12 +72,14 @@ class DPStokes : public libmobility::Mobility { h = this->dppar.hydrodynamicRadius / 1.731; this->dppar.alpha_d = this->dppar.w_d * 0.5; } else { - // this->dppar.w = 4; - this->dppar.w = 6; - this->dppar.beta = 1.714 * this->dppar.w; - // this->dppar.beta = 1.785 * this->dppar.w; - // h = this->dppar.hydrodynamicRadius / 1.205; - h = this->dppar.hydrodynamicRadius / 1.554; + // w=6 params + // this->dppar.w = 6; + // this->dppar.beta = 1.714 * this->dppar.w; + // h = this->dppar.hydrodynamicRadius / 1.554; + // w=4 params + this->dppar.w = 4; + this->dppar.beta = 1.785 * this->dppar.w; + h = this->dppar.hydrodynamicRadius / 1.205; } this->dppar.alpha = this->dppar.w * 0.5; this->dppar.tolerance = 1e-6; @@ -94,8 +96,7 @@ class DPStokes : public libmobility::Mobility { if (this->dppar.allowChangingBoxSize) { // adjust box size to suit h this->dppar.Lx = Nx * h; this->dppar.Ly = Ny * h; - } else { // adjust h so that L/h is an integer - // TODO this is wrong? + } else { h = std::min(this->dppar.Lx / Nx, this->dppar.Ly / Ny); double arg = this->dppar.hydrodynamicRadius / (this->dppar.w * h); this->dppar.beta = From 83f65a0cf50cf7e0dbad73d18c14100910d5dc5f Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Wed, 20 Aug 2025 19:04:49 -0600 Subject: [PATCH 13/30] add test comparing non-square dpstokes vs rpy --- tests/test_dpstokes.py | 90 +++++++++++++++++++++--------------------- 1 file changed, 45 insertions(+), 45 deletions(-) diff --git a/tests/test_dpstokes.py b/tests/test_dpstokes.py index 390d7d0..1dee065 100644 --- a/tests/test_dpstokes.py +++ b/tests/test_dpstokes.py @@ -3,7 +3,7 @@ def compute_with_dpstokes(pos, forces, lx, ly): - params = {"viscosity": 1 / (6 * np.pi), "hydrodynamicRadius": 1.0} + params = {"viscosity": 1 / (6 * np.pi), "hydrodynamicRadius": 1.73} dpstokes = lm.DPStokes( periodicityX="periodic", periodicityY="periodic", periodicityZ="single_wall" ) @@ -15,27 +15,26 @@ def compute_with_dpstokes(pos, forces, lx, ly): def test_non_square_box(): - nP = 2 + nP = 10 pos_or = np.random.uniform(-8, 8, (nP, 3)).astype(np.float32) forces_or = np.random.uniform(-1, 1, (nP, 3)).astype(np.float32) forces_or -= np.mean(forces_or, axis=0) # Center the forces around zero - L_mult = 1.0 - L_short = 16.0 * L_mult - L_fact = 2.0 * L_mult + L_fact = 2.0 + L_short = 16.0 L_long = L_short * L_fact mf_dp_cube = compute_with_dpstokes(pos_or, forces_or, lx=L_short, ly=L_short) # This must be identical than doubling the box size in x and repeating the particles - pos = np.vstack((pos_or, pos_or + np.array([L_short, 0.0, 0.0]))) + pos = np.vstack((pos_or, pos_or + np.array([0.5 * L_long, 0.0, 0.0]))) forces = np.vstack((forces_or, forces_or)) mf_dp_lx = compute_with_dpstokes(pos, forces, lx=L_long, ly=L_short)[ : len(pos_or), : ] # And the same for doubling the box size in y - pos = np.vstack((pos_or, pos_or + np.array([0.0, L_short, 0.0]))) + pos = np.vstack((pos_or, pos_or + np.array([0.0, 0.5 * L_long, 0.0]))) forces = np.vstack((forces_or, forces_or)) mf_dp_ly = compute_with_dpstokes(pos, forces, lx=L_short, ly=L_long)[ : len(pos_or), : @@ -70,43 +69,44 @@ def test_isotropy(): assert np.allclose(mf_x[2], mf_y[2], rtol=1e-3, atol=1e-2) -def test_hydro_radius(): - eta = 2.5 - a = 1.2 - L0 = 50.0 - L_fact = 1.0 - L = [L0 * L_fact, L0] - # L = [L0, L0 * L_fact] - solver = lm.DPStokes("periodic", "periodic", "open") - solver.setParameters(Lx=L[0], Ly=L[1], zmin=-8.0, zmax=8.0) +def test_non_square_matching_rpy(): + + a = np.random.uniform(0.5, 2.0) + eta = 1 / (6 * np.pi * a) + L_min = 100 * a # need a fairly large domain to neglect periodic effects + Lx = np.random.uniform(L_min, 4.0 * L_min) + Ly = np.random.uniform(L_min, 4.0 * L_min) + max_height = 10.0 * a + min_height = 1.5 * a # need a buffer for regularized kernels to match + + solver = lm.DPStokes("periodic", "periodic", "single_wall") + solver.setParameters(Lx=Lx, Ly=Ly, zmin=0.0, zmax=max_height) solver.initialize(hydrodynamicRadius=a, viscosity=eta) - pos = np.random.uniform(-8, 8, (3)).astype(np.float32) - forces = np.random.uniform(-10, 10, (3)).astype(np.float32) - # forces = np.array([1.0, 0.0, 0.0], dtype=np.float32) - - n_reps = 1 - pos_tiled = np.tile(pos, (n_reps, 1)) - z_facts = np.arange(-(n_reps // 2), n_reps // 2 + 1) - pos_tiled[:, 2] = pos_tiled[:, 2] + 16 * z_facts - forces_tiled = np.tile(forces, (n_reps, 1)) - solver.setPositions(pos_tiled) - mf, _ = solver.Mdot(forces=forces_tiled) - - print(pos_tiled) - - # solver.setPositions(pos) - # mf, _ = solver.Mdot(forces=forces) - - mf_center = mf[n_reps // 2] - # mf_center = mf - - Km = 2.83 - a_x = Km / L[0] + 6 * np.pi * eta * mf_center[0] / forces[0] - a_y = Km / L[1] + 6 * np.pi * eta * mf_center[1] / forces[1] - a_z = Km / L[1] + 6 * np.pi * eta * mf_center[2] / forces[2] - # - print("1/a:", 1 / a) - print(a_x, a_y, a_z) - # print("1/6 pi eta a:", 1 / (6 * np.pi * eta * a)) - # print("mf: ", mf_center) + rpy = lm.NBody("open", "open", "single_wall") + rpy.setParameters(wallHeight=0.0) + rpy.initialize(hydrodynamicRadius=a, viscosity=eta) + + F = np.eye(3) + + heights = np.linspace(min_height, max_height, 20) + + results_dpstokes = np.zeros((len(heights), 3)) + results_rpy = np.zeros((len(heights), 3)) + + for i, h in enumerate(heights): + pos = np.array([0.0, 0.0, h]) + + rpy.setPositions(pos) + solver.setPositions(pos) + for j in range(3): + f_j = F[:, j].copy() + mf_j = solver.Mdot(forces=f_j)[0] + results_dpstokes[i] += mf_j + + mf_j = rpy.Mdot(forces=f_j)[0] + results_rpy[i] += mf_j + + assert np.allclose(results_dpstokes[:, 0], results_rpy[:, 0], rtol=1e-3, atol=1e-2) + assert np.allclose(results_dpstokes[:, 1], results_rpy[:, 1], rtol=1e-3, atol=1e-2) + assert np.allclose(results_dpstokes[:, 2], results_rpy[:, 2], rtol=1e-3, atol=1e-2) From 4304d212ca48c00510bfdea675b3aad84bceeacd Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Wed, 20 Aug 2025 19:08:12 -0600 Subject: [PATCH 14/30] beta selection that varies in x/y and uses smaller of the two in z. all tests passing using this --- solvers/DPStokes/extra/uammd_interface.h | 1 + solvers/DPStokes/extra/uammd_wrapper.cu | 1 + solvers/DPStokes/mobility.h | 42 ++++++++++++++---------- 3 files changed, 27 insertions(+), 17 deletions(-) diff --git a/solvers/DPStokes/extra/uammd_interface.h b/solvers/DPStokes/extra/uammd_interface.h index fa4f4a1..e0345b9 100644 --- a/solvers/DPStokes/extra/uammd_interface.h +++ b/solvers/DPStokes/extra/uammd_interface.h @@ -34,6 +34,7 @@ struct PyParameters { real hydrodynamicRadius = -1; real beta_x = -1; real beta_y = -1; + real beta_z = -1; real beta_d = -1; real alpha = -1; real alpha_d = -1; diff --git a/solvers/DPStokes/extra/uammd_wrapper.cu b/solvers/DPStokes/extra/uammd_wrapper.cu index 4baeb6c..1a4fd0e 100644 --- a/solvers/DPStokes/extra/uammd_wrapper.cu +++ b/solvers/DPStokes/extra/uammd_wrapper.cu @@ -89,6 +89,7 @@ auto createDPStokesParameters(PyParameters pypar) { par.hydrodynamicRadius = pypar.hydrodynamicRadius; par.beta_x = pypar.beta_x; par.beta_y = pypar.beta_y; + par.beta_z = pypar.beta_z; par.beta_d = pypar.beta_d; par.alpha = pypar.alpha; par.alpha_d = pypar.alpha_d; diff --git a/solvers/DPStokes/mobility.h b/solvers/DPStokes/mobility.h index da867f5..292393a 100644 --- a/solvers/DPStokes/mobility.h +++ b/solvers/DPStokes/mobility.h @@ -74,23 +74,23 @@ class DPStokes : public libmobility::Mobility { this->dppar.alpha_d = this->dppar.w_d * 0.5; } else { // w=4 - // this->dppar.w = 4; - // this->dppar.beta_x = 1.785 * this->dppar.w; - // this->dppar.beta_y = 1.785 * this->dppar.w; - // h = this->dppar.hydrodynamicRadius / 1.205; + this->dppar.w = 4; + this->dppar.beta_x = 1.785 * this->dppar.w; + this->dppar.beta_y = 1.785 * this->dppar.w; + h = this->dppar.hydrodynamicRadius / 1.205; // w=6 - this->dppar.w = 6; - this->dppar.beta_x = 1.714 * this->dppar.w; - this->dppar.beta_y = 1.714 * this->dppar.w; - h = this->dppar.hydrodynamicRadius / 1.554; + // this->dppar.w = 6; + // this->dppar.beta_x = 1.714 * this->dppar.w; + // this->dppar.beta_y = 1.714 * this->dppar.w; + // h = this->dppar.hydrodynamicRadius / 1.554; } this->dppar.alpha = this->dppar.w * 0.5; this->dppar.tolerance = 1e-6; - int Nx = floor(this->dppar.Lx / h); + int Nx = ceil(this->dppar.Lx / h); Nx += Nx % 2; - int Ny = floor(this->dppar.Ly / h); + int Ny = ceil(this->dppar.Ly / h); Ny += Ny % 2; this->dppar.nx = Nx; @@ -103,13 +103,21 @@ class DPStokes : public libmobility::Mobility { } else { // adjust h so that L/h is an integer real h_x = this->dppar.Lx / Nx; real h_y = this->dppar.Ly / Ny; - std::cout << "h_x: " << h_x << ", h_y: " << h_y << std::endl; - double arg = this->dppar.hydrodynamicRadius / (this->dppar.w * h_y); - this->dppar.beta_x = - dpstokes_polys::polyEval(dpstokes_polys::cbetam_inv, arg); - arg = this->dppar.hydrodynamicRadius / (this->dppar.w * h_x); - this->dppar.beta_y = - dpstokes_polys::polyEval(dpstokes_polys::cbetam_inv, arg); + double arg = this->dppar.hydrodynamicRadius / (this->dppar.w * h_x); + real beta_x = dpstokes_polys::polyEval(dpstokes_polys::cbetam_inv, arg); + arg = this->dppar.hydrodynamicRadius / (this->dppar.w * h_y); + real beta_y = dpstokes_polys::polyEval(dpstokes_polys::cbetam_inv, arg); + + if (beta_x < 4.0 || beta_x > 18.0 || beta_y < 4.0 || beta_y > 18.0) { + throw std::runtime_error( + "[DPStokes] Could not find (h,beta) within interp range. This " + "means the particle radius and grid spacing are incompatible- try " + "a square domain."); + } + + this->dppar.beta_x = beta_x; + this->dppar.beta_y = beta_y; + this->dppar.beta_z = min(beta_x, beta_y); } // Add a buffer of 1.5*w*h/2 when there is an open boundary From c5777893b57074251e88a00878d2700d04b259bb Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Wed, 20 Aug 2025 21:51:46 -0600 Subject: [PATCH 15/30] modified tests for torques --- tests/test_dpstokes.py | 88 ++++++++++++++++++++++++++---------------- 1 file changed, 55 insertions(+), 33 deletions(-) diff --git a/tests/test_dpstokes.py b/tests/test_dpstokes.py index 1dee065..2b19b10 100644 --- a/tests/test_dpstokes.py +++ b/tests/test_dpstokes.py @@ -2,16 +2,18 @@ import libMobility as lm -def compute_with_dpstokes(pos, forces, lx, ly): +def compute_with_dpstokes(pos, lx, ly, forces=None, torques=None): params = {"viscosity": 1 / (6 * np.pi), "hydrodynamicRadius": 1.73} - dpstokes = lm.DPStokes( - periodicityX="periodic", periodicityY="periodic", periodicityZ="single_wall" - ) + dpstokes = lm.DPStokes("periodic", "periodic", "single_wall") + torques_on = True if torques is not None else False dpstokes.setParameters(Lx=lx, Ly=ly, zmin=-8.0, zmax=8.0) - dpstokes.initialize(**params) + dpstokes.initialize(**params, includeAngular=torques_on) dpstokes.setPositions(pos) - mf_dp, _ = dpstokes.Mdot(forces=forces) - return mf_dp + mf_dp, mt_dp = dpstokes.Mdot(forces=forces, torques=torques) + if torques_on: + return mt_dp + else: + return mf_dp def test_non_square_box(): @@ -24,30 +26,36 @@ def test_non_square_box(): L_short = 16.0 L_long = L_short * L_fact - mf_dp_cube = compute_with_dpstokes(pos_or, forces_or, lx=L_short, ly=L_short) + mf_dp_cube = compute_with_dpstokes(pos_or, forces=forces_or, lx=L_short, ly=L_short) + mt_dp_cube = compute_with_dpstokes( + pos_or, torques=forces_or, lx=L_short, ly=L_short + ) # This must be identical than doubling the box size in x and repeating the particles pos = np.vstack((pos_or, pos_or + np.array([0.5 * L_long, 0.0, 0.0]))) forces = np.vstack((forces_or, forces_or)) - mf_dp_lx = compute_with_dpstokes(pos, forces, lx=L_long, ly=L_short)[ + mf_dp_lx = compute_with_dpstokes(pos, forces=forces, lx=L_long, ly=L_short)[ + : len(pos_or), : + ] + mt_dp_lx = compute_with_dpstokes(pos, torques=forces, lx=L_long, ly=L_short)[ : len(pos_or), : ] # And the same for doubling the box size in y pos = np.vstack((pos_or, pos_or + np.array([0.0, 0.5 * L_long, 0.0]))) forces = np.vstack((forces_or, forces_or)) - mf_dp_ly = compute_with_dpstokes(pos, forces, lx=L_short, ly=L_long)[ + mf_dp_ly = compute_with_dpstokes(pos, forces=forces, lx=L_short, ly=L_long)[ + : len(pos_or), : + ] + mt_dp_ly = compute_with_dpstokes(pos, torques=forces, lx=L_short, ly=L_long)[ : len(pos_or), : ] - lx_match = np.allclose(mf_dp_lx, mf_dp_cube, rtol=1e-3, atol=1e-2) - ly_match = np.allclose(mf_dp_ly, mf_dp_cube, rtol=1e-3, atol=1e-2) - if not lx_match: - print("DPStokes lx=32.0 does not match cube") - if not ly_match: - print("DPStokes ly=32.0 does not match cube") + assert np.allclose(mf_dp_lx, mf_dp_cube, rtol=1e-3, atol=1e-2) + assert np.allclose(mf_dp_ly, mf_dp_cube, rtol=1e-3, atol=1e-2) - assert lx_match and ly_match, "DPStokes non-square box test failed" + assert np.allclose(mt_dp_lx, mt_dp_cube, rtol=1e-3, atol=1e-2) + assert np.allclose(mt_dp_ly, mt_dp_cube, rtol=1e-3, atol=1e-2) def test_isotropy(): @@ -61,52 +69,66 @@ def test_isotropy(): for _ in range(n_runs): pos = np.random.uniform(-8, 8, (3)).astype(np.float32) - mf_x = compute_with_dpstokes(pos, f_x, lx=L0 * L_fact, ly=L0) - mf_y = compute_with_dpstokes(pos, f_y, lx=L0, ly=L0 * L_fact) + mf_x = compute_with_dpstokes(pos, forces=f_x, lx=L0 * L_fact, ly=L0) + mf_y = compute_with_dpstokes(pos, forces=f_y, lx=L0, ly=L0 * L_fact) + + mt_x = compute_with_dpstokes(pos, torques=f_x, lx=L0 * L_fact, ly=L0) + mt_y = compute_with_dpstokes(pos, torques=f_y, lx=L0, ly=L0 * L_fact) assert np.allclose(mf_x[0], mf_y[1], rtol=1e-3, atol=1e-2) assert np.allclose(mf_x[1], mf_y[0], rtol=1e-3, atol=1e-2) assert np.allclose(mf_x[2], mf_y[2], rtol=1e-3, atol=1e-2) + assert np.allclose(mt_x[0], mt_y[1], rtol=1e-3, atol=1e-2) + assert np.allclose(mt_x[1], mt_y[0], rtol=1e-3, atol=1e-2) + assert np.allclose(mt_x[2], mt_y[2], rtol=1e-3, atol=1e-2) + def test_non_square_matching_rpy(): a = np.random.uniform(0.5, 2.0) eta = 1 / (6 * np.pi * a) L_min = 100 * a # need a fairly large domain to neglect periodic effects - Lx = np.random.uniform(L_min, 4.0 * L_min) - Ly = np.random.uniform(L_min, 4.0 * L_min) + Lx = np.random.uniform(L_min, 3.0 * L_min) + Ly = np.random.uniform(L_min, 3.0 * L_min) max_height = 10.0 * a min_height = 1.5 * a # need a buffer for regularized kernels to match solver = lm.DPStokes("periodic", "periodic", "single_wall") solver.setParameters(Lx=Lx, Ly=Ly, zmin=0.0, zmax=max_height) - solver.initialize(hydrodynamicRadius=a, viscosity=eta) + solver.initialize(hydrodynamicRadius=a, viscosity=eta, includeAngular=True) rpy = lm.NBody("open", "open", "single_wall") rpy.setParameters(wallHeight=0.0) - rpy.initialize(hydrodynamicRadius=a, viscosity=eta) + rpy.initialize(hydrodynamicRadius=a, viscosity=eta, includeAngular=True) - F = np.eye(3) + F = np.eye(6) heights = np.linspace(min_height, max_height, 20) - results_dpstokes = np.zeros((len(heights), 3)) - results_rpy = np.zeros((len(heights), 3)) + results_dpstokes = np.zeros((2*len(heights), 3)) + results_rpy = np.zeros((2*len(heights), 3)) + + breakpoint() for i, h in enumerate(heights): pos = np.array([0.0, 0.0, h]) rpy.setPositions(pos) solver.setPositions(pos) - for j in range(3): - f_j = F[:, j].copy() - mf_j = solver.Mdot(forces=f_j)[0] + for j in range(6): + f_j = F[0:3, j].copy() + t_j = F[3:6, j].copy() + mf_j, mt_j = solver.Mdot(forces=f_j, torques=t_j) results_dpstokes[i] += mf_j + results_dpstokes[i+3] += mt_j - mf_j = rpy.Mdot(forces=f_j)[0] + mf_j, mt_j = rpy.Mdot(forces=f_j, torques=t_j) results_rpy[i] += mf_j + results_rpy[i+3] += mt_j + + assert np.allclose(results_dpstokes, results_rpy, rtol=1e-3, atol=1e-2) - assert np.allclose(results_dpstokes[:, 0], results_rpy[:, 0], rtol=1e-3, atol=1e-2) - assert np.allclose(results_dpstokes[:, 1], results_rpy[:, 1], rtol=1e-3, atol=1e-2) - assert np.allclose(results_dpstokes[:, 2], results_rpy[:, 2], rtol=1e-3, atol=1e-2) + # assert np.allclose(results_dpstokes[:, 0], results_rpy[:, 0], rtol=1e-3, atol=1e-2) + # assert np.allclose(results_dpstokes[:, 1], results_rpy[:, 1], rtol=1e-3, atol=1e-2) + # assert np.allclose(results_dpstokes[:, 2], results_rpy[:, 2], rtol=1e-3, atol=1e-2) From ceb3c5e3227c4ad2666ae5d2a8d3a3f2f96222b2 Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Wed, 20 Aug 2025 21:52:18 -0600 Subject: [PATCH 16/30] modified betas for torques --- solvers/DPStokes/extra/poly_fits.h | 10 +++++++- solvers/DPStokes/extra/uammd_interface.h | 4 ++- solvers/DPStokes/extra/uammd_wrapper.cu | 6 +++-- solvers/DPStokes/mobility.h | 31 +++++++++++++++++++++--- 4 files changed, 43 insertions(+), 8 deletions(-) diff --git a/solvers/DPStokes/extra/poly_fits.h b/solvers/DPStokes/extra/poly_fits.h index 0ea11a5..c4e18b3 100644 --- a/solvers/DPStokes/extra/poly_fits.h +++ b/solvers/DPStokes/extra/poly_fits.h @@ -37,9 +37,17 @@ double polyEval(std::vector polyCoeffs, double x) { } // Coefficients for the polynomial fit of c^{-1} from [1] -std::vector cbetam_inv = { +// the magic numbers come from the original DPStokes repo +// https://github.com/stochasticHydroTools/DoublyPeriodicStokes/blob/main/source/cpu/python/GridAndKernelConfig.py +std::vector cbeta_monopole_inv = { 4131643418.193291, -10471683395.26777, 11833009228.6429, -7851132955.882548, 3388121732.651829, -994285251.2185925, 201183449.7086889, -27776767.88241613, 2515647.646492857, -136305.2970161326, 3445.959503226691}; + +std::vector cbeta_dipole_inv = { + 39129605.95992675, -141095001.9380851, 226461386.9399433, + -213225975.7007014, 130589579.4920038, -54470021.75408537, + 15723274.21737542, -3119398.842468358, 411336.473729197, + -33239.91568304499, 1311.988715157221}; } // namespace dpstokes_polys \ No newline at end of file diff --git a/solvers/DPStokes/extra/uammd_interface.h b/solvers/DPStokes/extra/uammd_interface.h index e0345b9..24549a2 100644 --- a/solvers/DPStokes/extra/uammd_interface.h +++ b/solvers/DPStokes/extra/uammd_interface.h @@ -35,7 +35,9 @@ struct PyParameters { real beta_x = -1; real beta_y = -1; real beta_z = -1; - real beta_d = -1; + real beta_xd = -1; + real beta_yd = -1; + real beta_zd = -1; real alpha = -1; real alpha_d = -1; // Can be either none, bottom, slit or periodic diff --git a/solvers/DPStokes/extra/uammd_wrapper.cu b/solvers/DPStokes/extra/uammd_wrapper.cu index 1a4fd0e..9b110bc 100644 --- a/solvers/DPStokes/extra/uammd_wrapper.cu +++ b/solvers/DPStokes/extra/uammd_wrapper.cu @@ -59,7 +59,7 @@ auto createFCMParameters(PyParameters pypar) { // be adjusted for non-square? pypar.Lx / pypar.nx); par.kernelTorque = std::make_shared( - pypar.w_d, pypar.alpha_d, pypar.beta_d, pypar.Lx / pypar.nx); + pypar.w_d, pypar.alpha_d, pypar.beta_xd, pypar.Lx / pypar.nx); return par; } @@ -90,7 +90,9 @@ auto createDPStokesParameters(PyParameters pypar) { par.beta_x = pypar.beta_x; par.beta_y = pypar.beta_y; par.beta_z = pypar.beta_z; - par.beta_d = pypar.beta_d; + par.beta_xd = pypar.beta_xd; + par.beta_yd = pypar.beta_yd; + par.beta_zd = pypar.beta_zd; par.alpha = pypar.alpha; par.alpha_d = pypar.alpha_d; par.mode = stringToWallMode(pypar.mode); diff --git a/solvers/DPStokes/mobility.h b/solvers/DPStokes/mobility.h index 292393a..5b06880 100644 --- a/solvers/DPStokes/mobility.h +++ b/solvers/DPStokes/mobility.h @@ -69,7 +69,8 @@ class DPStokes : public libmobility::Mobility { this->dppar.w_d = 6; this->dppar.beta_x = 1.327 * this->dppar.w; this->dppar.beta_y = 1.327 * this->dppar.w; - this->dppar.beta_d = 2.217 * this->dppar.w_d; + this->dppar.beta_xd = 2.217 * this->dppar.w_d; + this->dppar.beta_yd = 2.217 * this->dppar.w_d; h = this->dppar.hydrodynamicRadius / 1.731; this->dppar.alpha_d = this->dppar.w_d * 0.5; } else { @@ -104,9 +105,9 @@ class DPStokes : public libmobility::Mobility { real h_x = this->dppar.Lx / Nx; real h_y = this->dppar.Ly / Ny; double arg = this->dppar.hydrodynamicRadius / (this->dppar.w * h_x); - real beta_x = dpstokes_polys::polyEval(dpstokes_polys::cbetam_inv, arg); + real beta_x = dpstokes_polys::polyEval(dpstokes_polys::cbeta_monopole_inv, arg); arg = this->dppar.hydrodynamicRadius / (this->dppar.w * h_y); - real beta_y = dpstokes_polys::polyEval(dpstokes_polys::cbetam_inv, arg); + real beta_y = dpstokes_polys::polyEval(dpstokes_polys::cbeta_monopole_inv, arg); if (beta_x < 4.0 || beta_x > 18.0 || beta_y < 4.0 || beta_y > 18.0) { throw std::runtime_error( @@ -118,6 +119,27 @@ class DPStokes : public libmobility::Mobility { this->dppar.beta_x = beta_x; this->dppar.beta_y = beta_y; this->dppar.beta_z = min(beta_x, beta_y); + + if (ipar.includeAngular) { + // TODO I think these need to use different polynomial coeffs + arg = this->dppar.hydrodynamicRadius / (this->dppar.w_d * h_x); + real beta_xd = + dpstokes_polys::polyEval(dpstokes_polys::cbeta_dipole_inv, arg); + arg = this->dppar.hydrodynamicRadius / (this->dppar.w_d * h_y); + real beta_yd = + dpstokes_polys::polyEval(dpstokes_polys::cbeta_dipole_inv, arg); + if (beta_xd < 4.0 || beta_xd > 18.0 || beta_yd < 4.0 || + beta_yd > 18.0) { + throw std::runtime_error( + "[DPStokes] Could not find (h,beta) within interp range. This " + "means the particle radius and grid spacing are incompatible- " + "try " + "a square domain."); + } + this->dppar.beta_xd = beta_xd; + this->dppar.beta_yd = beta_yd; + this->dppar.beta_zd = min(beta_xd, beta_yd); + } } // Add a buffer of 1.5*w*h/2 when there is an open boundary @@ -133,7 +155,8 @@ class DPStokes : public libmobility::Mobility { // sets chebyshev node spacing at its coarsest (in the middle) to be h real nz_actual = M_PI / (asin(h / H)) + 1; - // pick nearby N such that 2(Nz-1) has two factors of 2 and is FFT friendly + // pick nearby N such that 2(Nz-1) has two factors of 2 and is FFT + // friendly this->dppar.nz = floor(nz_actual); this->dppar.nz += (int)ceil(nz_actual) % 2; From d87d407b0afb7e4fb52bd2b129f461d3a40b6f2f Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Wed, 20 Aug 2025 22:03:04 -0600 Subject: [PATCH 17/30] format --- tests/test_dpstokes.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/test_dpstokes.py b/tests/test_dpstokes.py index af85b0d..36c9b13 100644 --- a/tests/test_dpstokes.py +++ b/tests/test_dpstokes.py @@ -106,8 +106,8 @@ def test_non_square_matching_rpy(): heights = np.linspace(min_height, max_height, 20) - results_dpstokes = np.zeros((2*len(heights), 3)) - results_rpy = np.zeros((2*len(heights), 3)) + results_dpstokes = np.zeros((2 * len(heights), 3)) + results_rpy = np.zeros((2 * len(heights), 3)) for i, h in enumerate(heights): pos = np.array([0.0, 0.0, h]) @@ -119,11 +119,11 @@ def test_non_square_matching_rpy(): t_j = F[3:6, j].copy() mf_j, mt_j = solver.Mdot(forces=f_j, torques=t_j) results_dpstokes[i] += mf_j - results_dpstokes[i+3] += mt_j + results_dpstokes[i + 3] += mt_j mf_j, mt_j = rpy.Mdot(forces=f_j, torques=t_j) results_rpy[i] += mf_j - results_rpy[i+3] += mt_j + results_rpy[i + 3] += mt_j assert np.allclose(results_dpstokes, results_rpy, rtol=1e-3, atol=1e-2) From 19e13810215166e20dfe30be2b9a7d96193f53b1 Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Wed, 20 Aug 2025 22:03:23 -0600 Subject: [PATCH 18/30] format (again) --- solvers/DPStokes/mobility.h | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/solvers/DPStokes/mobility.h b/solvers/DPStokes/mobility.h index 5b06880..87b9b0f 100644 --- a/solvers/DPStokes/mobility.h +++ b/solvers/DPStokes/mobility.h @@ -105,9 +105,11 @@ class DPStokes : public libmobility::Mobility { real h_x = this->dppar.Lx / Nx; real h_y = this->dppar.Ly / Ny; double arg = this->dppar.hydrodynamicRadius / (this->dppar.w * h_x); - real beta_x = dpstokes_polys::polyEval(dpstokes_polys::cbeta_monopole_inv, arg); + real beta_x = + dpstokes_polys::polyEval(dpstokes_polys::cbeta_monopole_inv, arg); arg = this->dppar.hydrodynamicRadius / (this->dppar.w * h_y); - real beta_y = dpstokes_polys::polyEval(dpstokes_polys::cbeta_monopole_inv, arg); + real beta_y = + dpstokes_polys::polyEval(dpstokes_polys::cbeta_monopole_inv, arg); if (beta_x < 4.0 || beta_x > 18.0 || beta_y < 4.0 || beta_y > 18.0) { throw std::runtime_error( From bee0befae09dec7f8551496a46435efdaf4610f6 Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Wed, 20 Aug 2025 22:09:02 -0600 Subject: [PATCH 19/30] remove unused code --- tests/test_dpstokes.py | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/tests/test_dpstokes.py b/tests/test_dpstokes.py index 36c9b13..bfc97f7 100644 --- a/tests/test_dpstokes.py +++ b/tests/test_dpstokes.py @@ -125,8 +125,4 @@ def test_non_square_matching_rpy(): results_rpy[i] += mf_j results_rpy[i + 3] += mt_j - assert np.allclose(results_dpstokes, results_rpy, rtol=1e-3, atol=1e-2) - - # assert np.allclose(results_dpstokes[:, 0], results_rpy[:, 0], rtol=1e-3, atol=1e-2) - # assert np.allclose(results_dpstokes[:, 1], results_rpy[:, 1], rtol=1e-3, atol=1e-2) - # assert np.allclose(results_dpstokes[:, 2], results_rpy[:, 2], rtol=1e-3, atol=1e-2) + assert np.allclose(results_dpstokes, results_rpy, rtol=1e-3, atol=1e-2) \ No newline at end of file From 538eab14eee6725fcfc9890b92fc594dd309fe61 Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Wed, 20 Aug 2025 22:13:03 -0600 Subject: [PATCH 20/30] format (finally --- tests/test_dpstokes.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_dpstokes.py b/tests/test_dpstokes.py index bfc97f7..9961440 100644 --- a/tests/test_dpstokes.py +++ b/tests/test_dpstokes.py @@ -125,4 +125,4 @@ def test_non_square_matching_rpy(): results_rpy[i] += mf_j results_rpy[i + 3] += mt_j - assert np.allclose(results_dpstokes, results_rpy, rtol=1e-3, atol=1e-2) \ No newline at end of file + assert np.allclose(results_dpstokes, results_rpy, rtol=1e-3, atol=1e-2) From c22857331469f3220e1a5111557c6fb0466fa693 Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Wed, 20 Aug 2025 22:17:29 -0600 Subject: [PATCH 21/30] fix wall test precision selection --- tests/test_wall_mobility.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_wall_mobility.py b/tests/test_wall_mobility.py index 0945238..0aa7b5d 100644 --- a/tests/test_wall_mobility.py +++ b/tests/test_wall_mobility.py @@ -8,7 +8,7 @@ # NOTE: Some of the following tests will only pass if compiled with double precision. # This is because the reference data was generated in double precision. -precision_str = "float" if NBody.precision == "float" else "double" +precision_str = "single" if NBody.precision == "float" else "double" ref_dir = os.path.dirname(os.path.abspath(__file__)) + "/ref/" From a1a98583212bbc9a6cae0d0dd92254b82ced8567 Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Thu, 21 Aug 2025 13:47:37 -0600 Subject: [PATCH 22/30] change beta to real3 to match uammd --- solvers/DPStokes/extra/uammd_interface.h | 10 ++++------ solvers/DPStokes/extra/uammd_wrapper.cu | 12 ++++-------- solvers/DPStokes/mobility.h | 25 ++++++++++-------------- 3 files changed, 18 insertions(+), 29 deletions(-) diff --git a/solvers/DPStokes/extra/uammd_interface.h b/solvers/DPStokes/extra/uammd_interface.h index 24549a2..cc3e5a3 100644 --- a/solvers/DPStokes/extra/uammd_interface.h +++ b/solvers/DPStokes/extra/uammd_interface.h @@ -8,8 +8,10 @@ namespace uammd_dpstokes { // Instead of using uammd::real I have to re define real here. #ifndef DOUBLE_PRECISION using real = float; +using real3 = float3; #else using real = double; +using real3 = double3; #endif // This function returns either 'single' or 'double' according to the UAMMD's @@ -32,12 +34,8 @@ struct PyParameters { real tolerance = 1e-5; real w, w_d; real hydrodynamicRadius = -1; - real beta_x = -1; - real beta_y = -1; - real beta_z = -1; - real beta_xd = -1; - real beta_yd = -1; - real beta_zd = -1; + real3 beta = {-1.0, -1.0, -1.0}; + real3 beta_d = {-1.0, -1.0, -1.0}; real alpha = -1; real alpha_d = -1; // Can be either none, bottom, slit or periodic diff --git a/solvers/DPStokes/extra/uammd_wrapper.cu b/solvers/DPStokes/extra/uammd_wrapper.cu index 9b110bc..2715b43 100644 --- a/solvers/DPStokes/extra/uammd_wrapper.cu +++ b/solvers/DPStokes/extra/uammd_wrapper.cu @@ -55,11 +55,11 @@ auto createFCMParameters(PyParameters pypar) { par.cells = {pypar.nx, pypar.ny, pypar.nz}; par.kernel = std::make_shared(pypar.w, pypar.alpha, - pypar.beta_x, // TODO beta parameter may need to + pypar.beta.x, // TODO beta parameter may need to // be adjusted for non-square? pypar.Lx / pypar.nx); par.kernelTorque = std::make_shared( - pypar.w_d, pypar.alpha_d, pypar.beta_xd, pypar.Lx / pypar.nx); + pypar.w_d, pypar.alpha_d, pypar.beta_d.x, pypar.Lx / pypar.nx); return par; } @@ -87,12 +87,8 @@ auto createDPStokesParameters(PyParameters pypar) { par.w = pypar.w; par.w_d = pypar.w_d; par.hydrodynamicRadius = pypar.hydrodynamicRadius; - par.beta_x = pypar.beta_x; - par.beta_y = pypar.beta_y; - par.beta_z = pypar.beta_z; - par.beta_xd = pypar.beta_xd; - par.beta_yd = pypar.beta_yd; - par.beta_zd = pypar.beta_zd; + par.beta = pypar.beta; + par.beta_d = pypar.beta_d; par.alpha = pypar.alpha; par.alpha_d = pypar.alpha_d; par.mode = stringToWallMode(pypar.mode); diff --git a/solvers/DPStokes/mobility.h b/solvers/DPStokes/mobility.h index 87b9b0f..88ed5f1 100644 --- a/solvers/DPStokes/mobility.h +++ b/solvers/DPStokes/mobility.h @@ -67,23 +67,23 @@ class DPStokes : public libmobility::Mobility { if (ipar.includeAngular) { this->dppar.w = 6; this->dppar.w_d = 6; - this->dppar.beta_x = 1.327 * this->dppar.w; - this->dppar.beta_y = 1.327 * this->dppar.w; - this->dppar.beta_xd = 2.217 * this->dppar.w_d; - this->dppar.beta_yd = 2.217 * this->dppar.w_d; + this->dppar.beta = {real(1.327) * this->dppar.w, + real(1.327) * this->dppar.w, -1.0}; + this->dppar.beta_d = {real(2.217) * this->dppar.w_d, + real(2.217) * this->dppar.w_d, -1.0}; h = this->dppar.hydrodynamicRadius / 1.731; this->dppar.alpha_d = this->dppar.w_d * 0.5; } else { // w=4 this->dppar.w = 4; - this->dppar.beta_x = 1.785 * this->dppar.w; - this->dppar.beta_y = 1.785 * this->dppar.w; + this->dppar.beta = {real(1.785) * this->dppar.w, + real(1.785) * this->dppar.w, -1.0}; h = this->dppar.hydrodynamicRadius / 1.205; // w=6 // this->dppar.w = 6; - // this->dppar.beta_x = 1.714 * this->dppar.w; - // this->dppar.beta_y = 1.714 * this->dppar.w; + // this->dppar.beta = {real(1.714) * this->dppar.w, real(1.714) * + // this->dppar.w, -1.0}; // h = this->dppar.hydrodynamicRadius / 1.554; } this->dppar.alpha = this->dppar.w * 0.5; @@ -118,12 +118,9 @@ class DPStokes : public libmobility::Mobility { "a square domain."); } - this->dppar.beta_x = beta_x; - this->dppar.beta_y = beta_y; - this->dppar.beta_z = min(beta_x, beta_y); + this->dppar.beta = {beta_x, beta_y, min(beta_x, beta_y)}; if (ipar.includeAngular) { - // TODO I think these need to use different polynomial coeffs arg = this->dppar.hydrodynamicRadius / (this->dppar.w_d * h_x); real beta_xd = dpstokes_polys::polyEval(dpstokes_polys::cbeta_dipole_inv, arg); @@ -138,9 +135,7 @@ class DPStokes : public libmobility::Mobility { "try " "a square domain."); } - this->dppar.beta_xd = beta_xd; - this->dppar.beta_yd = beta_yd; - this->dppar.beta_zd = min(beta_xd, beta_yd); + this->dppar.beta_d = {beta_xd, beta_yd, min(beta_xd, beta_yd)}; } } From 00ad18fbc5e3a775a15c0f16dadced743034e298 Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Thu, 21 Aug 2025 14:48:00 -0600 Subject: [PATCH 23/30] revert small changes that broke wall tests --- solvers/DPStokes/mobility.h | 4 ++-- tests/test_wall_mobility.py | 5 +---- 2 files changed, 3 insertions(+), 6 deletions(-) diff --git a/solvers/DPStokes/mobility.h b/solvers/DPStokes/mobility.h index 88ed5f1..1ec6a68 100644 --- a/solvers/DPStokes/mobility.h +++ b/solvers/DPStokes/mobility.h @@ -89,9 +89,9 @@ class DPStokes : public libmobility::Mobility { this->dppar.alpha = this->dppar.w * 0.5; this->dppar.tolerance = 1e-6; - int Nx = ceil(this->dppar.Lx / h); + int Nx = floor(this->dppar.Lx / h); Nx += Nx % 2; - int Ny = ceil(this->dppar.Ly / h); + int Ny = floor(this->dppar.Ly / h); Ny += Ny % 2; this->dppar.nx = Nx; diff --git a/tests/test_wall_mobility.py b/tests/test_wall_mobility.py index 0aa7b5d..0223b43 100644 --- a/tests/test_wall_mobility.py +++ b/tests/test_wall_mobility.py @@ -68,10 +68,7 @@ def test_self_mobility_linear(Solver, periodicity, ref_file, wallHeight): np.diag(matrix)[0:3] for matrix in refM ] # only take diagonal elements from forces - for diag, ref_diag in zip(diags, ref_diags): - assert np.allclose( - diag, ref_diag, rtol=tol, atol=tol - ), f"Self mobility does not match reference" + assert np.allclose(diags, ref_diags, rtol=tol, atol=tol) @pytest.mark.parametrize( From d465873818b7cda105e367321593d2f80f458938 Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Thu, 21 Aug 2025 15:06:44 -0600 Subject: [PATCH 24/30] more wall test fixes --- tests/test_wall_mobility.py | 19 +++++-------------- 1 file changed, 5 insertions(+), 14 deletions(-) diff --git a/tests/test_wall_mobility.py b/tests/test_wall_mobility.py index 0223b43..a2219e3 100644 --- a/tests/test_wall_mobility.py +++ b/tests/test_wall_mobility.py @@ -132,11 +132,7 @@ def test_pair_mobility_linear(Solver, periodicity, ref_file, wallHeight): M /= normMat allM[i][k] = M - for i in range(0, nSeps): - for k in range(0, nHeights): - diff = abs(allM[i, k] - refM[i, k][0:6, 0:6]) - assert np.all(diff < tol) - + assert np.allclose(allM, refM, atol=tol, rtol=tol) @pytest.mark.parametrize( ("Solver", "periodicity", "ref_file"), @@ -148,7 +144,7 @@ def test_pair_mobility_linear(Solver, periodicity, ref_file, wallHeight): ) @pytest.mark.parametrize("wallHeight", [0, 5.4, -10]) def test_self_mobility_angular(Solver, periodicity, ref_file, wallHeight): - if precision_str == np.float32 and Solver.__name__ == "DPStokes": + if precision_str == "single" and Solver.__name__ == "DPStokes": pytest.skip( "The test is only valid for double precision due to how reference data was generated." ) @@ -197,9 +193,7 @@ def test_self_mobility_angular(Solver, periodicity, ref_file, wallHeight): M /= normMat allM[i] = M - for i in range(0, nHeights): - diff = abs(allM[i] - refM[i]) - assert np.all(diff < tol) + assert np.allclose(allM, refM, atol=tol, rtol=tol) @pytest.mark.parametrize( @@ -213,7 +207,7 @@ def test_self_mobility_angular(Solver, periodicity, ref_file, wallHeight): @pytest.mark.parametrize("offset", ["x", "y"]) @pytest.mark.parametrize("wallHeight", [0, 5.4, -10]) def test_pair_mobility_angular(Solver, periodicity, ref_file, offset, wallHeight): - if precision_str == np.float32 and Solver.__name__ == "DPStokes": + if precision_str == "single" and Solver.__name__ == "DPStokes": pytest.skip( "The test is only valid for double precision due to how reference data was generated." ) @@ -278,7 +272,4 @@ def test_pair_mobility_angular(Solver, periodicity, ref_file, offset, wallHeight M /= normMat allM[i, k] = M - for i in range(0, nSeps): - for k in range(0, nHeights): - diff = abs(allM[i, k] - refM[i, k]) - assert np.all(diff < tol) + assert np.allclose(allM, refM, atol=tol, rtol=tol) From 3fb7ac5acbd4bff0107e1c9ad2f62cdef82d2e2e Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Thu, 21 Aug 2025 15:07:23 -0600 Subject: [PATCH 25/30] fix to keep square domains consistent with old behavior --- solvers/DPStokes/mobility.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/solvers/DPStokes/mobility.h b/solvers/DPStokes/mobility.h index 1ec6a68..3384b23 100644 --- a/solvers/DPStokes/mobility.h +++ b/solvers/DPStokes/mobility.h @@ -97,13 +97,13 @@ class DPStokes : public libmobility::Mobility { this->dppar.nx = Nx; this->dppar.ny = Ny; - // note: this part is only configured for square boxes if (this->dppar.allowChangingBoxSize) { // adjust box size to suit h this->dppar.Lx = Nx * h; this->dppar.Ly = Ny * h; } else { // adjust h so that L/h is an integer real h_x = this->dppar.Lx / Nx; real h_y = this->dppar.Ly / Ny; + h = min(h_x, h_y); double arg = this->dppar.hydrodynamicRadius / (this->dppar.w * h_x); real beta_x = dpstokes_polys::polyEval(dpstokes_polys::cbeta_monopole_inv, arg); From c2a4728296d98df8de5906c3da0bf8a3c085e8eb Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Thu, 21 Aug 2025 15:52:44 -0600 Subject: [PATCH 26/30] add wall test comparing to rpy --- tests/test_wall_mobility.py | 44 +++++++++++++++++++++++++++++++++++++ 1 file changed, 44 insertions(+) diff --git a/tests/test_wall_mobility.py b/tests/test_wall_mobility.py index a2219e3..46c2d1b 100644 --- a/tests/test_wall_mobility.py +++ b/tests/test_wall_mobility.py @@ -273,3 +273,47 @@ def test_pair_mobility_angular(Solver, periodicity, ref_file, offset, wallHeight allM[i, k] = M assert np.allclose(allM, refM, atol=tol, rtol=tol) + + +def test_dpstokes_matching_rpy(): + + a = np.random.uniform(0.5, 2.0) + eta = 1 / (6 * np.pi * a) + L_min = 100 * a # need a fairly large domain to neglect periodic effects + L_fact = np.random.uniform(1.0, 3.0) + L = L_min * L_fact + max_height = 10.0 * a + min_height = 2.0 * a # need a buffer for regularized kernels to match + + solver = DPStokes("periodic", "periodic", "single_wall") + solver.setParameters(Lx=L, Ly=L, zmin=0.0, zmax=max_height) + solver.initialize(hydrodynamicRadius=a, viscosity=eta, includeAngular=True) + + rpy = NBody("open", "open", "single_wall") + rpy.setParameters(wallHeight=0.0) + rpy.initialize(hydrodynamicRadius=a, viscosity=eta, includeAngular=True) + + nP = 10 + # generate particles in interior of domain to avoid periodic artifacts + pos = np.random.uniform(L / 4, 3 * L / 4, (nP, 3)).astype(np.float32) + pos_z = np.random.uniform(min_height, max_height, nP).astype(np.float32) + pos[:, 2] = pos_z + F = np.eye(6 * nP) + + results_dpstokes = np.zeros((2 * 6 * nP, 3 * nP)) + results_rpy = np.zeros((2 * 6 * nP, 3 * nP)) + + rpy.setPositions(pos) + solver.setPositions(pos) + for j in range(6 * nP): + f_j = F[: 3 * nP, j].copy() + t_j = F[3 * nP :, j].copy() + mf_j, mt_j = solver.Mdot(forces=f_j, torques=t_j) + results_dpstokes[j] += mf_j + results_dpstokes[j + 6 * nP] += mt_j + + mf_j, mt_j = rpy.Mdot(forces=f_j, torques=t_j) + results_rpy[j] += mf_j + results_rpy[j + 6 * nP] += mt_j + + assert np.allclose(results_dpstokes, results_rpy, rtol=1e-3, atol=1e-2) From 4ad62d7a24889d749c779590130487bc9ce31acd Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Thu, 21 Aug 2025 20:59:11 -0600 Subject: [PATCH 27/30] regenerated dpstokes reference data for angular wall tests --- tests/ref/pair_mobility_bw_w6_offset_x.npz | Bin 91675 -> 90566 bytes tests/ref/pair_mobility_bw_w6_offset_y.npz | Bin 90566 -> 90566 bytes tests/ref/pair_mobility_sc_w6_offset_x.npz | Bin 91675 -> 90566 bytes tests/ref/pair_mobility_sc_w6_offset_y.npz | Bin 90566 -> 90566 bytes tests/ref/readme.txt | 3 +++ tests/ref/self_mobility_bw_w6.npz | Bin 19107 -> 18262 bytes tests/ref/self_mobility_sc_w6.npz | Bin 19107 -> 18262 bytes tests/test_wall_mobility.py | 3 ++- 8 files changed, 5 insertions(+), 1 deletion(-) diff --git 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z_c9|fs{iLCU9w%1b$uV+o3l7!iY_@WQ+3m3ceG>+3F(sU6w>`&oAo;(++JZ_*XvUc zem*CR+byD7#v6@fcM;rv5#1%jpJ}?o!*YC@Zd%Fjn#FY2hZgbvByjtrba|5^64W Date: Thu, 21 Aug 2025 22:52:53 -0600 Subject: [PATCH 28/30] remove test that disallowed non-square boxes --- tests/test_initialization.py | 8 -------- 1 file changed, 8 deletions(-) diff --git a/tests/test_initialization.py b/tests/test_initialization.py index 9700de0..a001ed6 100644 --- a/tests/test_initialization.py +++ b/tests/test_initialization.py @@ -32,14 +32,6 @@ def test_invalid_throws(Solver): solver = Solver("periodicasdas", "periodic", "open") -def test_dpstokes_invalid_box(): - with pytest.raises(RuntimeError): - Lx, Ly = 10, 20 - solver = DPStokes("periodic", "periodic", "single_wall") - params = {"Lx": Lx, "Ly": Ly, "zmin": 0, "zmax": 19.2} - solver.setParameters(**params) - - @pytest.mark.parametrize( ("NBatch", "NperBatch"), [ From aec3d9e77a2f161917d4ab34c5918f6861c3e711 Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Sun, 31 Aug 2025 14:46:39 -0600 Subject: [PATCH 29/30] fix: remove dt from DPStokes interface to reflect UAMMD changes --- solvers/DPStokes/extra/uammd_interface.h | 1 - solvers/DPStokes/extra/uammd_wrapper.cu | 8 ++------ 2 files changed, 2 insertions(+), 7 deletions(-) diff --git a/solvers/DPStokes/extra/uammd_interface.h b/solvers/DPStokes/extra/uammd_interface.h index cc3e5a3..c7e0057 100644 --- a/solvers/DPStokes/extra/uammd_interface.h +++ b/solvers/DPStokes/extra/uammd_interface.h @@ -25,7 +25,6 @@ struct PyParameters { int nx = -1; int ny = -1; int nz = -1; - real dt = 0; real viscosity; real Lx; real Ly; diff --git a/solvers/DPStokes/extra/uammd_wrapper.cu b/solvers/DPStokes/extra/uammd_wrapper.cu index 2715b43..b18cf07 100644 --- a/solvers/DPStokes/extra/uammd_wrapper.cu +++ b/solvers/DPStokes/extra/uammd_wrapper.cu @@ -79,14 +79,12 @@ auto createDPStokesParameters(PyParameters pypar) { par.nx = pypar.nx; par.ny = pypar.ny; par.nz = pypar.nz; - par.dt = pypar.dt; par.viscosity = pypar.viscosity; par.Lx = pypar.Lx; par.Ly = pypar.Ly; par.H = pypar.zmax - pypar.zmin; par.w = pypar.w; par.w_d = pypar.w_d; - par.hydrodynamicRadius = pypar.hydrodynamicRadius; par.beta = pypar.beta; par.beta_d = pypar.beta_d; par.alpha = pypar.alpha; @@ -101,8 +99,7 @@ private: auto computeHydrodynamicDisplacements(const auto *d_pos, const uammd::real4 *d_force, const uammd::real4 *d_torques, - int numberParticles, real dt, - real dtTorque, cudaStream_t st) { + int numberParticles, cudaStream_t st) { if (fcm) { return fcm->computeHydrodynamicDisplacements( (uammd::real4 *)(d_pos), (uammd::real4 *)(d_force), @@ -195,8 +192,7 @@ public: Real3ToReal4SubstractOriginZ(zOrigin)); auto mob = this->computeHydrodynamicDisplacements( stored_positions.data().get(), force4.data().get(), - (includeAngular) ? torque4.data().get() : nullptr, numberParticles, 0.0, - 0.0, st); + (includeAngular) ? torque4.data().get() : nullptr, numberParticles, st); // always copy linear translation but only angular if needed thrust::copy(thrust::cuda::par.on(st), mob.first.begin(), mob.first.end(), (uammd::real3 *)h_MF); From 443421b0506e7d988f434f8236b3b0cb4b2bfca4 Mon Sep 17 00:00:00 2001 From: Ryker Fish Date: Mon, 1 Sep 2025 12:16:03 -0600 Subject: [PATCH 30/30] build: bump UAMMD version --- CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 555539a..c0e4422 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -46,7 +46,7 @@ endif() FetchContent_Declare( uammd GIT_REPOSITORY https://github.com/RaulPPelaez/uammd/ - GIT_TAG v2.12.0 + GIT_TAG v3.0.0 EXCLUDE_FROM_ALL ) FetchContent_MakeAvailable(uammd)