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Add binding model submodule tests to CI
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Fix FD pattern sign tolerance in Fruendlich LDF test

In the test settings, remove EXT_ prefix from constant binding
parameters, fixing the configuration of external binding parameter
handler
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@jbreue16
jbreue16 committed Jan 16, 2025
1 parent e054d22 commit d5428be
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Showing 4 changed files with 16 additions and 14 deletions.
2 changes: 1 addition & 1 deletion .github/workflows/ci.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -165,7 +165,7 @@ jobs:
${INSTALL_PREFIX}/bin/cadet-cli LWE.h5 || true
- name: Run tests
run: |
${BUILD_DIR}/test/testRunner [CI]
${BUILD_DIR}/test/testRunner [CI],[BindingModel]
MacOS:
runs-on: macos-latest
strategy:
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6 changes: 3 additions & 3 deletions test/BindingModelTests.cpp
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Expand Up @@ -187,7 +187,7 @@ int ConfiguredBindingModel::requiredBufferSize() CADET_NOEXCEPT
return 0;
}

void testJacobianAD(const char* modelName, unsigned int nComp, unsigned int const* nBound, bool isKinetic, const char* config, double const* point, bool skipStructureTest, double absTol, double relTol)
void testJacobianAD(const char* modelName, unsigned int nComp, unsigned int const* nBound, bool isKinetic, const char* config, double const* point, bool skipStructureTest, double FDsignAbsTol, double absTol, double relTol)
{
ConfiguredBindingModel cbm = ConfiguredBindingModel::create(modelName, nComp, nBound, isKinetic, config);

Expand Down Expand Up @@ -229,12 +229,12 @@ void testJacobianAD(const char* modelName, unsigned int nComp, unsigned int cons
cadet::test::checkJacobianPatternFD(
[&](double const* lDir, double* res) -> void { cbm.model().flux(1.0, 0u, ColumnPosition{0.0, 0.0, 0.0}, lDir + cbm.nComp(), lDir, res, cbm.buffer()); },
[&](double const* lDir, double* res) -> void { jacAna.submatrixMultiplyVector(lDir, cbm.nComp(), 0, numEq, numDofs, res); },
yState.data(), dir.data(), colA.data(), colB.data(), numDofs, numEq);
yState.data(), dir.data(), colA.data(), colB.data(), numDofs, numEq, FDsignAbsTol);

cadet::test::checkJacobianPatternFD(
[&](double const* lDir, double* res) -> void { cbm.model().flux(1.0, 0u, ColumnPosition{0.0, 0.0, 0.0}, lDir + cbm.nComp(), lDir, res, cbm.buffer()); },
[&](double const* lDir, double* res) -> void { jacAD.multiplyVector(lDir, res); },
yState.data(), dir.data(), colA.data(), colB.data(), numDofs, numEq);
yState.data(), dir.data(), colA.data(), colB.data(), numDofs, numEq, FDsignAbsTol);
}

// Check Jacobians against each other
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3 changes: 2 additions & 1 deletion test/BindingModelTests.hpp
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Expand Up @@ -130,10 +130,11 @@ namespace binding
* @param [in] config JSON string with binding model parameters
* @param [in] point Liquid phase and solid phase values to check Jacobian at
* @param [in] skipStructureTest Determines whether the structural test using finite differences is skipped
* @param [in] FDsignAbsTol Absolute tolerance in FD pattern sign check
* @param [in] absTol Absolute error tolerance
* @param [in] relTol Relative error tolerance
*/
void testJacobianAD(const char* modelName, unsigned int nComp, unsigned int const* nBound, bool isKinetic, const char* config, double const* point, bool skipStructureTest = false, double absTol = 0.0, double relTol = std::numeric_limits<float>::epsilon() * 100.0);
void testJacobianAD(const char* modelName, unsigned int nComp, unsigned int const* nBound, bool isKinetic, const char* config, double const* point, bool skipStructureTest = false, double FDsignAbsTol = 0.0, double absTol = 0.0, double relTol = std::numeric_limits<float>::epsilon() * 100.0);

/**
* @brief Checks residual and analytic Jacobian of normal model variant against externally dependent ones
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19 changes: 10 additions & 9 deletions test/BindingModels.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -273,7 +273,7 @@ CADET_BINDINGTEST("MOBILE_PHASE_MODULATOR", "EXT_MOBILE_PHASE_MODULATOR", (1,1,1
"EXT_MPM_BETA_T": [0.0, 1.5, 2.0],
"EXT_MPM_BETA_TT": [0.0, 0.0, 0.0],
"EXT_MPM_BETA_TTT": [0.0, 0.0, 0.0],
"EXT_MPM_LINEAR_THRESHOLD": 1e-10
"MPM_LINEAR_THRESHOLD": 1e-10
)json", \
R"json( "EXT_MPM_KA": [0.0, 0.0, 0.0, 0.0],
"EXT_MPM_KA_T": [0.0, 1.14, 1.0, 2.0],
Expand All @@ -295,7 +295,7 @@ CADET_BINDINGTEST("MOBILE_PHASE_MODULATOR", "EXT_MOBILE_PHASE_MODULATOR", (1,1,1
"EXT_MPM_BETA_T": [0.0, 1.5, 0.0, 2.0],
"EXT_MPM_BETA_TT": [0.0, 0.0, 0.0, 0.0],
"EXT_MPM_BETA_TTT": [0.0, 0.0, 0.0, 0.0],
"EXT_MPM_LINEAR_THRESHOLD": 1e-10
"MPM_LINEAR_THRESHOLD": 1e-10
)json", \
1e-10, 1e-10, CADET_NONBINDING_LIQUIDPHASE_COMP_UNUSED, CADET_COMPARE_BINDING_VS_NONBINDING)

Expand Down Expand Up @@ -334,7 +334,7 @@ CADET_BINDINGTEST("MOBILE_PHASE_MODULATOR", "EXT_MOBILE_PHASE_MODULATOR", (1,1,1
"EXT_MPM_BETA_T": [0.0, 1.5, 2.0],
"EXT_MPM_BETA_TT": [0.0, 0.0, 0.0],
"EXT_MPM_BETA_TTT": [0.0, 0.0, 0.0],
"EXT_MPM_LINEAR_THRESHOLD": 1e-10
"MPM_LINEAR_THRESHOLD": 1e-10
)json", \
R"json( "EXT_MPM_KA": [0.0, 0.0, 0.0, 0.0],
"EXT_MPM_KA_T": [0.0, 1.14, 1.0, 2.0],
Expand All @@ -356,7 +356,7 @@ CADET_BINDINGTEST("MOBILE_PHASE_MODULATOR", "EXT_MOBILE_PHASE_MODULATOR", (1,1,1
"EXT_MPM_BETA_T": [0.0, 1.5, 0.0, 2.0],
"EXT_MPM_BETA_TT": [0.0, 0.0, 0.0, 0.0],
"EXT_MPM_BETA_TTT": [0.0, 0.0, 0.0, 0.0],
"EXT_MPM_LINEAR_THRESHOLD": 1e-10
"MPM_LINEAR_THRESHOLD": 1e-10
)json", \
1e-10, 1e-10, CADET_NONBINDING_LIQUIDPHASE_COMP_UNUSED, CADET_COMPARE_BINDING_VS_NONBINDING)

Expand Down Expand Up @@ -1002,7 +1002,7 @@ CADET_BINDINGTEST("MULTI_COMPONENT_LDF_FREUNDLICH", "EXT_MULTI_COMPONENT_LDF_FRE
"EXT_MCLDFFRL_A_T": [3.0, 2.2, 1.5, 0.5],
"EXT_MCLDFFRL_A_TT": [0.0, 0.0, 0.0, 0.0],
"EXT_MCLDFFRL_A_TTT": [0.0, 0.0, 0.0, 0.0],
"EXT_MCLDFFRL_TAU": 0.1
"MCLDFFRL_TAU": 0.1
)json", \
R"json( "EXT_MCLDFFRL_KLDF": [0.0, 0.0, 0.0],
"EXT_MCLDFFRL_KLDF_T": [1.14, 1.0, 2.0],
Expand All @@ -1020,7 +1020,7 @@ CADET_BINDINGTEST("MULTI_COMPONENT_LDF_FREUNDLICH", "EXT_MULTI_COMPONENT_LDF_FRE
"EXT_MCLDFFRL_A_T": [2.2, 1.1, 0.4, 0.1, 0.94, 2.8, 0.5, 1.2, 2.4],
"EXT_MCLDFFRL_A_TT": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
"EXT_MCLDFFRL_A_TTT": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
"EXT_MCLDFFRL_TAU": 0.1
"MCLDFFRL_TAU": 0.1
)json", \
1e-10, 1e-10, CADET_NONBINDING_LIQUIDPHASE_COMP_USED, CADET_DONT_COMPARE_BINDING_VS_NONBINDING)

Expand Down Expand Up @@ -1059,7 +1059,7 @@ CADET_BINDINGTEST("MULTI_COMPONENT_SIPS", "EXT_MULTI_COMPONENT_SIPS", (1, 1, 1,
"EXT_SIPS_EXP_TTT": [0.0, 0.0, 0.0, 0.0],
"EXT_SIPS_REFC0": 2.0,
"EXT_SIPS_REFQ": 1.1,
"EXT_SIPS_LINEAR_THRESHOLD": 1e-10
"SIPS_LINEAR_THRESHOLD": 1e-10
)json", \
R"json( "EXT_SIPS_KA": [0.0, 0.0, 0.0, 0.0, 0.0],
"EXT_SIPS_KA_T": [1.14, 1.0, 2.0, 1.14, 2.0],
Expand All @@ -1079,7 +1079,7 @@ CADET_BINDINGTEST("MULTI_COMPONENT_SIPS", "EXT_MULTI_COMPONENT_SIPS", (1, 1, 1,
"EXT_SIPS_EXP_TTT": [0.0, 0.0, 0.0, 0.0, 0.0],
"EXT_SIPS_REFC0": 2.0,
"EXT_SIPS_REFQ": 1.1,
"EXT_SIPS_LINEAR_THRESHOLD": 1e-10
"SIPS_LINEAR_THRESHOLD": 1e-10
)json", \
1e-10, 1e-10, CADET_NONBINDING_LIQUIDPHASE_COMP_UNUSED, CADET_COMPARE_BINDING_VS_NONBINDING)

Expand Down Expand Up @@ -1461,6 +1461,7 @@ CADET_BINDINGTEST("GENERALIZED_ION_EXCHANGE", "EXT_GENERALIZED_ION_EXCHANGE", (1
{
const unsigned int nBound[] = { 0, 0, 1, 1, 1};
const double state[] = { 0.9, 1.1, 1.5e-2, 3.2e-3, 1.5e-5, 3.2e-5, 1.5e-5, 3.2e-5 };
double FDsignAbsTol = 1e-10; // specific tolerance for this test, non-default value
char const* const config = R"json({
"COL_PHI": 49232983.6522396,
"COL_KAPPA_EXP": 1.8,
Expand All @@ -1487,7 +1488,7 @@ CADET_BINDINGTEST("GENERALIZED_ION_EXCHANGE", "EXT_GENERALIZED_ION_EXCHANGE", (1
const bool isKinetic = bindMode;
SECTION(std::string("Binding mode ") + (isKinetic ? "dynamic" : "quasi-stationary"))
{
cadet::test::binding::testJacobianAD("MULTI_COMPONENT_COLLOIDAL", sizeof(nBound) / sizeof(unsigned int), nBound, isKinetic, config, state);
cadet::test::binding::testJacobianAD("MULTI_COMPONENT_COLLOIDAL", sizeof(nBound) / sizeof(unsigned int), nBound, isKinetic, config, state, FDsignAbsTol);
}
}
}
Expand Down

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