Two PEtab conditions simultaneously

petabtests/cases/v2.0.0/sbml/0031/0031.py

@@ -0,0 +1,72 @@
+from inspect import cleandoc
+
+from petab.v2.C import *
+from petab.v2 import Problem
+from petabtests import PetabV2TestCase, analytical_a, analytical_b, DEFAULT_SBML_FILE
+
+DESCRIPTION = cleandoc("""
+## Objective
+
+This case tests applying two PEtab conditions simultaneously, at a time
+point that also has measurement values.
+
+## Model
+
+A simple conversion reaction `A <=> B` in a single compartment, following
+mass action kinetics.
+""")
+
+# problem --------------------------------------------------------------------
+a0 = 1
+b0 = 1
+k1 = 0.8
+k2 = 0.6
+problem = Problem()
+
+problem.add_condition(
+    "condition1",
+    A="A + 5.0",
+)
+problem.add_condition(
+    "condition2",
+    B="B + 3.0",
+)
+problem.add_experiment("experiment1",
+                       0, "",
+                       10, "condition1",
+                       10, "condition2")
+
+problem.add_observable("obs_a", "A", noise_formula="0.5")
+problem.add_observable("obs_b", "B", noise_formula="0.1")
+problem.add_measurement("obs_a", experiment_id="experiment1", time=0, measurement=0.7)
+problem.add_measurement("obs_b", experiment_id="experiment1", time=0, measurement=1.0)
+problem.add_measurement("obs_a", experiment_id="experiment1", time=10, measurement=0.1)
+problem.add_measurement("obs_b", experiment_id="experiment1", time=10, measurement=0.4)
+
+problem.add_parameter("k1", lb=0, ub=10, nominal_value=k1, estimate=True)
+problem.add_parameter("k2", lb=0, ub=10, nominal_value=k2, estimate=True)
+
+
+# solutions ------------------------------------------------------------------
+
+simulation_df = problem.measurement_df.copy(deep=True).rename(
+    columns={MEASUREMENT: SIMULATION}
+)
+# in the model, concentrations are used, which do not depend on the
+#  compartment size, so that the species values should stay the same
+simulation_df[SIMULATION] = [
+    a0,
+    b0,
+    analytical_a(10.0, a0=a0, b0=b0, k1=k1, k2=k2) + 5.0,
+    analytical_b(10.0, a0=a0, b0=b0, k1=k1, k2=k2) + 3.0,
+]
+
+case = PetabV2TestCase.from_problem(
+    id=31,
+    brief="Simulation. Two PEtab conditions applied at the same "
+    "time point.",
+    description=DESCRIPTION,
+    model=DEFAULT_SBML_FILE,
+    problem=problem,
+    simulation_df=simulation_df,
+)

petabtests/cases/v2.0.0/sbml/0031/README.md

@@ -0,0 +1,11 @@
+# PEtab test case 0031
+
+## Objective
+
+This case tests applying two PEtab conditions simultaneously, at a time
+point that also has measurement values.
+
+## Model
+
+A simple conversion reaction `A <=> B` in a single compartment, following
+mass action kinetics.

petabtests/cases/v2.0.0/sbml/0031/_0031.yaml

@@ -0,0 +1,15 @@
+condition_files:
+- _conditions.tsv
+experiment_files:
+- _experiments.tsv
+format_version: 2.0.0
+measurement_files:
+- _measurements.tsv
+model_files:
+  model_0:
+    language: sbml
+    location: _model.xml
+observable_files:
+- _observables.tsv
+parameter_files:
+- _parameters.tsv

petabtests/cases/v2.0.0/sbml/0031/_0031_solution.yaml

@@ -0,0 +1,7 @@
+chi2: 1533.8366512423358
+llh: -764.6026152068787
+simulation_files:
+- _simulations.tsv
+tol_chi2: 0.001
+tol_llh: 0.001
+tol_simulations: 0.001

petabtests/cases/v2.0.0/sbml/0031/_conditions.tsv

@@ -0,0 +1,3 @@
+conditionId	targetId	targetValue
+condition1	A	A + 5.0
+condition2	B	B + 3.0

petabtests/cases/v2.0.0/sbml/0031/_experiments.tsv

@@ -0,0 +1,4 @@
+experimentId	time	conditionId
+experiment1	0.0	
+experiment1	10.0	condition1
+experiment1	10.0	condition2

petabtests/cases/v2.0.0/sbml/0031/_measurements.tsv

@@ -0,0 +1,5 @@
+modelId	observableId	experimentId	time	measurement	observableParameters	noiseParameters
+	obs_a	experiment1	0.0	0.7		
+	obs_b	experiment1	0.0	1.0		
+	obs_a	experiment1	10.0	0.1		
+	obs_b	experiment1	10.0	0.4		

petabtests/cases/v2.0.0/sbml/0031/_model.xml

@@ -0,0 +1,94 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<sbml xmlns="http://www.sbml.org/sbml/level2/version4" level="2" version="4">
+  <model id="conversion_reaction_0" name="Conversion Reaction 0">
+
+    <listOfUnitDefinitions>
+      <unitDefinition id="volume" name="volume">
+        <listOfUnits>
+          <unit kind="litre" exponent="1" scale="-3" multiplier="1"/>
+        </listOfUnits>
+      </unitDefinition>
+      <unitDefinition id="substance" name="substance">
+        <listOfUnits>
+          <unit kind="mole" exponent="1" scale="-3" multiplier="1"/>
+        </listOfUnits>
+      </unitDefinition>
+    </listOfUnitDefinitions>
+
+    <listOfCompartments>
+      <compartment id="compartment" name="compartment" spatialDimensions="3" size="1" constant="true">
+      </compartment>
+    </listOfCompartments>
+
+    <listOfSpecies>
+      <species id="A" name="A" compartment="compartment" initialConcentration="2" boundaryCondition="false" constant="false">
+      </species>
+      <species id="B" name="B" compartment="compartment" initialConcentration="2" boundaryCondition="false" constant="false">
+      </species>
+    </listOfSpecies>
+
+    <listOfParameters>
+      <parameter id="a0" name="a0" value="1" constant="true">
+      </parameter>
+      <parameter id="b0" name="b0" value="1" constant="true">
+      </parameter>
+      <parameter id="k1" name="k1" value="0" constant="true">
+      </parameter>
+      <parameter id="k2" name="k2" value="0" constant="true">
+      </parameter>
+    </listOfParameters>
+
+    <listOfInitialAssignments>
+      <initialAssignment symbol="A">
+        <math xmlns="http://www.w3.org/1998/Math/MathML">
+          <ci> a0 </ci>
+        </math>
+      </initialAssignment>
+      <initialAssignment symbol="B">
+        <math xmlns="http://www.w3.org/1998/Math/MathML">
+          <ci> b0 </ci>
+        </math>
+      </initialAssignment>
+    </listOfInitialAssignments>
+
+    <listOfReactions>
+      <reaction id="fwd" name="fwd" reversible="false">
+        <listOfReactants>
+          <speciesReference species="A" stoichiometry="1"/>
+        </listOfReactants>
+        <listOfProducts>
+          <speciesReference species="B" stoichiometry="1"/>
+        </listOfProducts>
+        <kineticLaw>
+          <math xmlns="http://www.w3.org/1998/Math/MathML">
+            <apply>
+              <times/>
+              <ci> compartment </ci>
+              <ci> k1 </ci>
+              <ci> A </ci>
+            </apply>
+          </math>
+        </kineticLaw>
+      </reaction>
+      <reaction id="rev" name="rev" reversible="false">
+        <listOfReactants>
+          <speciesReference species="B" stoichiometry="1"/>
+        </listOfReactants>
+        <listOfProducts>
+          <speciesReference species="A" stoichiometry="1"/>
+        </listOfProducts>
+        <kineticLaw>
+          <math xmlns="http://www.w3.org/1998/Math/MathML">
+            <apply>
+              <times/>
+              <ci> compartment </ci>
+              <ci> k2 </ci>
+              <ci> B </ci>
+            </apply>
+          </math>
+        </kineticLaw>
+      </reaction>
+    </listOfReactions>
+
+  </model>
+</sbml>

petabtests/cases/v2.0.0/sbml/0031/_observables.tsv

@@ -0,0 +1,3 @@
+observableId	observableName	observableFormula	noiseFormula	noiseDistribution	observablePlaceholders	noisePlaceholders
+obs_a		A	0.500000000000000	normal		
+obs_b		B	0.100000000000000	normal		

petabtests/cases/v2.0.0/sbml/0031/_parameters.tsv

@@ -0,0 +1,3 @@
+parameterId	lowerBound	upperBound	nominalValue	estimate	priorDistribution	priorParameters
+k1	0.0	10.0	0.8	true		
+k2	0.0	10.0	0.6	true		

petabtests/cases/v2.0.0/sbml/0031/_simulations.tsv

@@ -0,0 +1,5 @@
+modelId	observableId	experimentId	time	simulation	observableParameters	noiseParameters
+	obs_a	experiment1	0.0	1.0		
+	obs_b	experiment1	0.0	1.0		
+	obs_a	experiment1	10.0	5.857142975932674		
+	obs_b	experiment1	10.0	4.142857024067326		

petabtests/cases/v2.0.0/sbml/README.md

@@ -114,3 +114,7 @@ Simulation. Non-zero simulation start time
 
 Simultaneous trigger of PEtab condition and SBML event.
 
+# [0031](0031/)
+
+Simulation. Two PEtab conditions applied at the same time point.
+