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gmx::test::PeriodicActionsTest Class Reference

#include <programs/mdrun/tests/periodicactions.h>

+ Inheritance diagram for gmx::test::PeriodicActionsTest:
+ Collaboration diagram for gmx::test::PeriodicActionsTest:


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.

Public Member Functions

void doMdrun (const PeriodicOutputParameters &output)
 Run mdrun with given output parameters.
void prepareReferenceData ()
 Generate reference data from mdrun writing everything every step.

Public Attributes

ReferenceFileNames referenceFileNames_ = { fileManager_.getTemporaryFilePath("reference.edr").u8string() }
 Names for the output files from the reference mdrun call.
EnergyComparison energyComparison_
 Functor for energy comparison. More...
std::vector< std::string > namesOfEnergiesToMatch_ = energyComparison_.getEnergyNames()
 Names of energies compared by energyComparison_.
- Public Attributes inherited from gmx::test::MdrunTestFixture
TestFileManager fileManager_
 Manages temporary files during the test.
SimulationRunner runner_
 Helper object to manage the preparation for and call of mdrun.

Additional Inherited Members

- Static Public Member Functions inherited from gmx::test::MdrunTestFixtureBase
static void SetUpTestSuite ()
 Per-test-case setup for lengthy processes that need run only once.
static void TearDownTestSuite ()
 Per-test-case tear down.
- Static Public Attributes inherited from gmx::test::MdrunTestFixtureBase
static MPI_Comm s_communicator = MPI_COMM_NULL
 Communicator over which the test fixture works.
static std::unique_ptr
< gmx_hw_info_t > 
 Hardware information object. More...

Member Data Documentation

EnergyComparison gmx::test::PeriodicActionsTest::energyComparison_
Initial value:

Functor for energy comparison.

The documentation for this class was generated from the following files: