Inherits TestWithParam< EnergyOutputTestParameters >.

Collaboration diagram for gmx::test::anonymous_namespace{energyoutput.cpp}::EnergyOutputTest:

Description

Test fixture to test energy output.

The class is initialized to maximize amount of energy terms printed. The test is run for different combinations of temperature and pressure control schemes. Different number of printed steps is also tested.

Public Member Functions
void	setStepData (double *testValue)
	Helper function to generate synthetic data to output. More...

void	checkEdrFile (const char *fileName, int frameCount)
	Check if the contents of the .edr file correspond to the reference data. More...

Public Attributes
TestFileManager	fileManager_
	File manager.

ener_file_t	energyFile_
	Energy (.edr) file.

t_inputrec	inputrec_
	Input data.

gmx_mtop_t	mtop_
	Topology.

double	time_
	Simulation time.

real	tmass_
	Total mass.

std::unique_ptr< gmx_enerdata_t >	enerdata_
	Potential energy data.

gmx_ekindata_t	ekindata_
	Kinetic energy data (for temperatures output)

t_state	state_
	System state.

matrix	box_
	PBC box.

tensor	totalVirial_
	Total virial.

tensor	pressure_
	Pressure.

std::vector< std::string >	groupNameStrings_ = { "Protein", "Water", "Lipid" }
	Names for the groups.

std::vector< std::vector< char > >	groupNameCStrings_
	Names for the groups as C strings.

std::vector< char * >	groupNameHandles_
	Handles to the names as C strings in the way needed for SimulationGroups.

rvec	muTotal_
	Total dipole momentum.

t_commrec	cr_
	Communication record.

std::unique_ptr< Constraints >	constraints_
	Constraints object (for constraints RMSD output in case of LINCS)

std::string	logFilename_
	Temporary output filename.

std::string	edrFilename_
	Temporary energy output filename.

FILE *	log_
	Pointer to a temporary output file.

unique_cptr< FILE, fcloseWrapper >	logFileGuard_
	Log file wrapper.

TestReferenceData	refData_
	Reference data.

TestReferenceChecker	checker_
	Checker for reference data.

Member Function Documentation

void gmx::test::anonymous_namespace{energyoutput.cpp}::EnergyOutputTest::checkEdrFile	(	const char *	fileName,
		int	frameCount
	)

inline

Check if the contents of the .edr file correspond to the reference data.

The code below is based on the 'gmx dump' tool.

Parameters

[in]	fileName	Name of the file to check.
[in]	frameCount	Number of frames to check.

void gmx::test::anonymous_namespace{energyoutput.cpp}::EnergyOutputTest::setStepData ( double * testValue )

inline

Helper function to generate synthetic data to output.

Parameters

[in,out] testValue Base value fr energy data.

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

src/gromacs/mdlib/tests/energyoutput.cpp

Description

Public Member Functions

Public Attributes

Member Function Documentation