*/
/*! \internal \file
- * \brief Tests to verify that a simulator that only does some actions
+ * \brief Utility functions for tests to verify that a simulator that only does some actions
* periodically produces the expected results.
*
* \author Mark Abraham <mark.j.abraham@gmail.com>
#include "config.h"
-#include <tuple>
-
-#include "gromacs/trajectory/energyframe.h"
-#include "gromacs/utility/strconvert.h"
-#include "gromacs/utility/stringutil.h"
-
-#include "testutils/simulationdatabase.h"
-#include "testutils/testasserts.h"
-
-#include "energycomparison.h"
-#include "energyreader.h"
-#include "moduletest.h"
+#include "periodicactions.h"
namespace gmx
{
namespace test
{
-namespace
-{
/*! \brief Mdp parameters that determine the manner of simulation
* propagation. */
* not the simulation propagation. */
using PeriodicOutputParameters = MdpFieldValues;
-//! Helper type of output file names for the reference mdrun call
-struct ReferenceFileNames
-{
- //! Name of energy file
- std::string edrFileName_;
-};
-
//! Function type to produce sets of .mdp parameters for testing periodic output
using OutputParameterGeneratorFunction = std::vector<PeriodicOutputParameters> (*)();
-/*! \brief Test fixture base for comparing a simulator with one that
- * does everything every step
- *
- * This test ensures that two simulator code paths called via
- * different mdp options yield identical energy trajectories,
- * up to some (arbitrary) precision.
- *
- * These tests are useful to check that periodic actions implemented
- * in simulators are correct, and that different code paths expected
- * to yield identical results are equivalent.
- */
-class PeriodicActionsTest :
- public MdrunTestFixture,
- 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::defaultEnergyTermsToCompare(),
- MaxNumFrames::compareAllFrames() };
- //! Names of energies compared by energyComparison_
- std::vector<std::string> namesOfEnergiesToMatch_ = energyComparison_.getEnergyNames();
-};
-
void PeriodicActionsTest::doMdrun(const PeriodicOutputParameters& output)
{
auto propagation = std::get<0>(GetParam());
/*! \brief Some common choices of periodic output mdp parameters to
* simplify defining values for the combinations under test */
-PeriodicOutputParameters g_basicPeriodicOutputParameters = {
+static 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
- *
- * These are constructed to observe the mdp parameter choices that
- * only affect when output is written agree with those that were
- * written from a reference run where output was done every step. The
- * numbers are chosen in the context of the defaults in
- * prepareDefaultMdpFieldValues().
- *
- * \todo Test nstlog, nstdhdl, nstxout-compressed */
+// \todo Test nstlog, nstdhdl, nstxout-compressed
std::vector<PeriodicOutputParameters> outputParameters()
{
std::vector<PeriodicOutputParameters> parameterSets;
return parameterSets;
}
-//! Returns sets of simple simulation propagators
std::vector<PropagationParameters> simplePropagationParameters()
{
return {
};
}
-/*! \brief Returns sets of simulation propagators including coupling
- *
- * These are chosen to cover the commonly used space of propagation
- * algorithms togther with the perdiods between their actions. The
- * periods tested are chosen to be mutually co-prime and distinct from
- * the pair search and user output period (4), so that over the
- * duration of a short simulation many kinds of simulation step
- * behavior are tested. */
std::vector<PropagationParameters> propagationParametersWithCoupling()
{
std::string nsttcouple = "2";
return parameterSets;
}
-/*! \brief Returns sets of simulation propagators including coupling
- *
- * These are chosen to cover the commonly used space of propagation
- * algorithms on systems with constraints. */
std::vector<PropagationParameters> propagationParametersWithConstraints()
{
std::string nsttcouple = "2";
return parameterSets;
}
-using ::testing::Combine;
-using ::testing::Values;
-using ::testing::ValuesIn;
-
-// TODO The time for OpenCL kernel compilation means these tests time
-// out. Once that compilation is cached for the whole process, these
-// tests can run in such configurations.
-#if !GMX_GPU_OPENCL
-INSTANTIATE_TEST_SUITE_P(BasicPropagators,
- PeriodicActionsTest,
- Combine(ValuesIn(simplePropagationParameters()), Values(outputParameters)));
-INSTANTIATE_TEST_SUITE_P(PropagatorsWithCoupling,
- PeriodicActionsTest,
- Combine(ValuesIn(propagationParametersWithCoupling()), Values(outputParameters)));
-INSTANTIATE_TEST_SUITE_P(PropagatorsWithConstraints,
- PeriodicActionsTest,
- Combine(ValuesIn(propagationParametersWithConstraints()),
- Values(outputParameters)));
-#else
-INSTANTIATE_TEST_SUITE_P(DISABLED_BasicPropagators,
- PeriodicActionsTest,
- Combine(ValuesIn(simplePropagationParameters()), Values(outputParameters)));
-INSTANTIATE_TEST_SUITE_P(DISABLED_PropagatorsWithCoupling,
- PeriodicActionsTest,
- Combine(ValuesIn(propagationParametersWithCoupling()), Values(outputParameters)));
-INSTANTIATE_TEST_SUITE_P(DISABLED_PropagatorsWithConstraints,
- PeriodicActionsTest,
- Combine(ValuesIn(propagationParametersWithConstraints()),
- Values(outputParameters)));
-#endif
-
-} // namespace
} // namespace test
} // namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff