*/
class PeriodicActionsTest :
public MdrunTestFixture,
- public ::testing::WithParamInterface < std::tuple < PropagationParameters,
- OutputParameterGeneratorFunction>>
+ public ::testing::WithParamInterface<std::tuple<PropagationParameters, OutputParameterGeneratorFunction>>
{
- public:
- //PeriodicActionsTest();
- //! Run mdrun with given output parameters
- void doMdrun(const PeriodicOutputParameters &output);
- //! Generate reference data from mdrun writing everything every step.
- void prepareReferenceData();
- //! Names for the output files from the reference mdrun call
- ReferenceFileNames referenceFileNames_ = {
- fileManager_.getTemporaryFilePath("reference.edr")
- };
- //! Functor for energy comparison
- EnergyComparison energyComparison_ { EnergyComparison::s_defaultEnergyTermsToCompare };
- //! Names of energies compared by energyComparison_
- std::vector<std::string> namesOfEnergiesToMatch_ = energyComparison_.getEnergyNames();
+public:
+ // PeriodicActionsTest();
+ //! Run mdrun with given output parameters
+ void doMdrun(const PeriodicOutputParameters& output);
+ //! Generate reference data from mdrun writing everything every step.
+ void prepareReferenceData();
+ //! Names for the output files from the reference mdrun call
+ ReferenceFileNames referenceFileNames_ = { fileManager_.getTemporaryFilePath("reference.edr") };
+ //! Functor for energy comparison
+ EnergyComparison energyComparison_{ EnergyComparison::s_defaultEnergyTermsToCompare };
+ //! Names of energies compared by energyComparison_
+ std::vector<std::string> namesOfEnergiesToMatch_ = energyComparison_.getEnergyNames();
};
-void PeriodicActionsTest::doMdrun(const PeriodicOutputParameters &output)
+void PeriodicActionsTest::doMdrun(const PeriodicOutputParameters& output)
{
- auto propagation = std::get<0>(GetParam());
- SCOPED_TRACE(formatString("Doing %s simulation with %s integrator, %s tcoupling and %s pcoupling\n",
- propagation["simulationName"].c_str(),
- propagation["integrator"].c_str(),
- propagation["tcoupl"].c_str(),
- propagation["pcoupl"].c_str()));
- auto mdpFieldValues = prepareMdpFieldValues(propagation["simulationName"],
- propagation["integrator"],
- propagation["tcoupl"],
- propagation["pcoupl"]);
+ auto propagation = std::get<0>(GetParam());
+ SCOPED_TRACE(
+ formatString("Doing %s simulation with %s integrator, %s tcoupling and %s pcoupling\n",
+ propagation["simulationName"].c_str(), propagation["integrator"].c_str(),
+ propagation["tcoupl"].c_str(), propagation["pcoupl"].c_str()));
+ auto mdpFieldValues = prepareMdpFieldValues(propagation["simulationName"], propagation["integrator"],
+ propagation["tcoupl"], propagation["pcoupl"]);
mdpFieldValues.insert(propagation.begin(), propagation.end());
mdpFieldValues.insert(output.begin(), output.end());
std::swap(runner_.edrFileName_, referenceFileNames_.edrFileName_);
// Run the reference simulation with everything output every step
- PeriodicOutputParameters outputEveryStep = { { "nstenergy", "1" },
- { "nstlog", "1" },
- { "nstdhdl", "1" },
- { "description", "output everything every step"}, };
+ PeriodicOutputParameters outputEveryStep = {
+ { "nstenergy", "1" },
+ { "nstlog", "1" },
+ { "nstdhdl", "1" },
+ { "description", "output everything every step" },
+ };
doMdrun(outputEveryStep);
// Restore the standard filenames we'll use for the runs whose behavior we are testing.
*
* \returns True when a successful comparison was made
*/
-template <typename Reader, typename Comparator>
-bool compareFrames(Reader referenceFrameReader,
- Reader testFrameReader,
- const Comparator &comparator)
+template<typename Reader, typename Comparator>
+bool compareFrames(Reader referenceFrameReader, Reader testFrameReader, const Comparator& comparator)
{
if (!testFrameReader->readNextFrame())
{
auto testFrame = testFrameReader->frame();
std::string frameName = testFrame.frameName();
SCOPED_TRACE("Found frame from test file named " + frameName);
- bool foundMatch = false;
+ bool foundMatch = false;
while (!foundMatch)
{
if (referenceFrameReader->readNextFrame())
{
auto propagation = std::get<0>(GetParam());
SCOPED_TRACE(formatString("Comparing two simulations of '%s' with integrator '%s'",
- propagation["simulationName"].c_str(),
- propagation["integrator"].c_str()));
+ propagation["simulationName"].c_str(), propagation["integrator"].c_str()));
prepareReferenceData();
auto outputParametersGenerator = std::get<1>(GetParam());
- for (const PeriodicOutputParameters &output : outputParametersGenerator())
+ for (const PeriodicOutputParameters& output : outputParametersGenerator())
{
SCOPED_TRACE("Comparing to observe " + output.at("description"));
doMdrun(output);
// Prepare readers for the reference and test output files
- auto referenceEnergyFrameReader = openEnergyFileToReadTerms(referenceFileNames_.edrFileName_, namesOfEnergiesToMatch_);
- auto testEnergyFrameReader = openEnergyFileToReadTerms(runner_.edrFileName_, namesOfEnergiesToMatch_);
+ auto referenceEnergyFrameReader =
+ openEnergyFileToReadTerms(referenceFileNames_.edrFileName_, namesOfEnergiesToMatch_);
+ auto testEnergyFrameReader =
+ openEnergyFileToReadTerms(runner_.edrFileName_, namesOfEnergiesToMatch_);
- const bool shouldCompareEnergies = fromString<int>(output.at("nstenergy")) > 0;
- bool shouldContinueComparing = shouldCompareEnergies;
+ const bool shouldCompareEnergies = fromString<int>(output.at("nstenergy")) > 0;
+ bool shouldContinueComparing = shouldCompareEnergies;
while (shouldContinueComparing)
{
if (shouldCompareEnergies)
{
- SCOPED_TRACE("Comparing energy frames from reference '" + referenceFileNames_.edrFileName_ +
- "' and test '" + runner_.edrFileName_ + "'");
- shouldContinueComparing = shouldContinueComparing &&
- compareFrames(referenceEnergyFrameReader.get(), testEnergyFrameReader.get(), energyComparison_);
+ SCOPED_TRACE("Comparing energy frames from reference '" + referenceFileNames_.edrFileName_
+ + "' and test '" + runner_.edrFileName_ + "'");
+ shouldContinueComparing = shouldContinueComparing
+ && compareFrames(referenceEnergyFrameReader.get(),
+ testEnergyFrameReader.get(), energyComparison_);
}
}
}
/*! \brief Some common choices of periodic output mdp parameters to
* simplify defining values for the combinations under test */
-PeriodicOutputParameters g_basicPeriodicOutputParameters =
-{ { "nstenergy", "0" },
- { "nstlog", "0" },
- { "nstxout", "0" },
- { "nstvout", "0" },
- { "nstfout", "0" },
- { "nstxout-compressed", "0" },
- { "nstdhdl", "0" },
- { "description", "unknown" } };
+PeriodicOutputParameters g_basicPeriodicOutputParameters = {
+ { "nstenergy", "0" }, { "nstlog", "0" }, { "nstxout", "0" },
+ { "nstvout", "0" }, { "nstfout", "0" }, { "nstxout-compressed", "0" },
+ { "nstdhdl", "0" }, { "description", "unknown" }
+};
/*! \brief Return vector of mdp parameter sets to test
*
std::vector<PropagationParameters> simplePropagationParameters()
{
return {
- { {
- "simulationName", "argon12"
- },
- {
- "integrator", "md"
- },
- {
- "comm-mode", "linear"
- },
- {
- "nstcomm", "1"
- },
- {
- "tcoupl", "no"
- },
- {
- "nsttcouple", "0"
- },
- {
- "pcoupl", "no"
- },
- {
- "nstpcouple", "0"
- },
- {
- "maxGromppWarningsTolerated", "0"
- } },
+ { { "simulationName", "argon12" },
+ { "integrator", "md" },
+ { "comm-mode", "linear" },
+ { "nstcomm", "1" },
+ { "tcoupl", "no" },
+ { "nsttcouple", "0" },
+ { "pcoupl", "no" },
+ { "nstpcouple", "0" },
+ { "maxGromppWarningsTolerated", "0" } },
};
}
std::string nstcomm = "5";
std::vector<PropagationParameters> parameterSets;
- for (std::string simulationName : {"argon12"})
+ for (std::string simulationName : { "argon12" })
{
- for (std::string integrator : {"md", "sd", "md-vv"})
+ for (std::string integrator : { "md", "sd", "md-vv" })
{
- for (std::string tcoupl : {"no", "v-rescale", "Nose-Hoover"})
+ for (std::string tcoupl : { "no", "v-rescale", "Nose-Hoover" })
{
// SD doesn't support temperature-coupling algorithms,
if (integrator == "sd" && tcoupl != "no")
{
continue;
}
- for (std::string pcoupl : {"no", "Berendsen", "Parrinello-Rahman"})
+ for (std::string pcoupl : { "no", "Berendsen", "Parrinello-Rahman" })
{
// VV supports few algorithm combinations
if (integrator == "md-vv")
{
pcoupl = "MTTK";
}
- if ((tcoupl == "Nose-Hoover" && pcoupl == "Berendsen") ||
- (tcoupl != "Nose-Hoover" && pcoupl == "MTTK"))
+ if ((tcoupl == "Nose-Hoover" && pcoupl == "Berendsen")
+ || (tcoupl != "Nose-Hoover" && pcoupl == "MTTK"))
{
continue;
}
{
++maxGromppWarningsTolerated;
}
- parameterSets.emplace_back
- (PropagationParameters {{"simulationName", simulationName},
- {"integrator", integrator},
- {"comm-mode", comm_mode},
- {"nstcomm", nstcomm},
- {"tcoupl", tcoupl},
- {"nsttcouple", nsttcouple},
- {"pcoupl", pcoupl},
- {"nstpcouple", nstpcouple},
- {"maxGromppWarningsTolerated", toString(maxGromppWarningsTolerated)}});
+ parameterSets.emplace_back(PropagationParameters{
+ { "simulationName", simulationName },
+ { "integrator", integrator },
+ { "comm-mode", comm_mode },
+ { "nstcomm", nstcomm },
+ { "tcoupl", tcoupl },
+ { "nsttcouple", nsttcouple },
+ { "pcoupl", pcoupl },
+ { "nstpcouple", nstpcouple },
+ { "maxGromppWarningsTolerated", toString(maxGromppWarningsTolerated) } });
}
}
}
std::string nstcomm = "5";
std::vector<PropagationParameters> parameterSets;
- for (std::string simulationName : {"tip3p5"})
+ for (std::string simulationName : { "tip3p5" })
{
- for (std::string integrator : {"md", "sd", "md-vv"})
+ for (std::string integrator : { "md", "sd", "md-vv" })
{
- for (std::string tcoupl : {"no", "v-rescale" })
+ for (std::string tcoupl : { "no", "v-rescale" })
{
// SD doesn't support temperature-coupling algorithms,
if (integrator == "sd" && tcoupl != "no")
{
continue;
}
- for (std::string pcoupl : {"no", "Parrinello-Rahman"})
+ for (std::string pcoupl : { "no", "Parrinello-Rahman" })
{
// VV supports few algorithm combinations
if (integrator == "md-vv")
{
pcoupl = "MTTK";
}
- if ((tcoupl == "Nose-Hoover" && pcoupl == "Berendsen") ||
- (tcoupl != "Nose-Hoover" && pcoupl == "MTTK"))
+ if ((tcoupl == "Nose-Hoover" && pcoupl == "Berendsen")
+ || (tcoupl != "Nose-Hoover" && pcoupl == "MTTK"))
{
continue;
}
}
int maxGromppWarningsTolerated = 0;
- parameterSets.emplace_back
- (PropagationParameters {{"simulationName", simulationName},
- {"integrator", integrator},
- {"comm-mode", comm_mode},
- {"nstcomm", nstcomm},
- {"tcoupl", tcoupl},
- {"nsttcouple", nsttcouple},
- {"pcoupl", pcoupl},
- {"nstpcouple", nstpcouple},
- {"maxGromppWarningsTolerated", toString(maxGromppWarningsTolerated)}});
+ parameterSets.emplace_back(PropagationParameters{
+ { "simulationName", simulationName },
+ { "integrator", integrator },
+ { "comm-mode", comm_mode },
+ { "nstcomm", nstcomm },
+ { "tcoupl", tcoupl },
+ { "nsttcouple", nsttcouple },
+ { "pcoupl", pcoupl },
+ { "nstpcouple", nstpcouple },
+ { "maxGromppWarningsTolerated", toString(maxGromppWarningsTolerated) } });
}
}
}
// out. Once that compilation is cached for the whole process, these
// tests can run in such configurations.
#if GMX_GPU != GMX_GPU_OPENCL
-INSTANTIATE_TEST_CASE_P(BasicPropagators, PeriodicActionsTest,
- Combine(ValuesIn(simplePropagationParameters()),
- Values(outputParameters)));
-INSTANTIATE_TEST_CASE_P(PropagatorsWithCoupling, PeriodicActionsTest,
- Combine(ValuesIn(propagationParametersWithCoupling()),
- Values(outputParameters)));
-INSTANTIATE_TEST_CASE_P(PropagatorsWithConstraints, PeriodicActionsTest,
- Combine(ValuesIn(propagationParametersWithConstraints()),
- Values(outputParameters)));
+INSTANTIATE_TEST_CASE_P(BasicPropagators,
+ PeriodicActionsTest,
+ Combine(ValuesIn(simplePropagationParameters()), Values(outputParameters)));
+INSTANTIATE_TEST_CASE_P(PropagatorsWithCoupling,
+ PeriodicActionsTest,
+ Combine(ValuesIn(propagationParametersWithCoupling()), Values(outputParameters)));
+INSTANTIATE_TEST_CASE_P(PropagatorsWithConstraints,
+ PeriodicActionsTest,
+ Combine(ValuesIn(propagationParametersWithConstraints()), Values(outputParameters)));
#else
-INSTANTIATE_TEST_CASE_P(DISABLED_BasicPropagators, PeriodicActionsTest,
- Combine(ValuesIn(simplePropagationParameters()),
- Values(outputParameters)));
-INSTANTIATE_TEST_CASE_P(DISABLED_PropagatorsWithCoupling, PeriodicActionsTest,
- Combine(ValuesIn(propagationParametersWithCoupling()),
- Values(outputParameters)));
-INSTANTIATE_TEST_CASE_P(DISABLED_PropagatorsWithConstraints, PeriodicActionsTest,
- Combine(ValuesIn(propagationParametersWithConstraints()),
- Values(outputParameters)));
+INSTANTIATE_TEST_CASE_P(DISABLED_BasicPropagators,
+ PeriodicActionsTest,
+ Combine(ValuesIn(simplePropagationParameters()), Values(outputParameters)));
+INSTANTIATE_TEST_CASE_P(DISABLED_PropagatorsWithCoupling,
+ PeriodicActionsTest,
+ Combine(ValuesIn(propagationParametersWithCoupling()), Values(outputParameters)));
+INSTANTIATE_TEST_CASE_P(DISABLED_PropagatorsWithConstraints,
+ PeriodicActionsTest,
+ Combine(ValuesIn(propagationParametersWithConstraints()), Values(outputParameters)));
#endif
} // namespace
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff