gmx::test::SimulationRunner Class Reference

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

Description

Helper object for running grompp and mdrun in integration tests of mdrun functionality.

Objects of this class must be owned by objects descended from MdrunTestFixtureBase, which sets up necessary infrastructure for it. Such an object may own more than one SimulationRunner.

The setup phase creates various temporary files for input and output that are common for mdrun tests, using the file manager object of the fixture that owns this object. Individual tests should create any extra filenames similarly, so that the test users's current working directory does not get littered with files left over from tests.

Any method in this class may throw std::bad_alloc if out of memory.

By default, the convenience methods callGrompp() and callMdrun() just prepare and run a default call to mdrun. If there is a need to customize the command-line for grompp or mdrun (e.g. to invoke -maxwarn n, or -reprod), then make a CommandLine object with the appropriate flags and pass that into the routines that accept such.

Public Member Functions
	SimulationRunner (TestFileManager *fileManager)
	Initializes a runner with given manager for temporary files.
void	useEmptyMdpFile ()
	Use an empty .mdp file as input to grompp.
void	useStringAsMdpFile (const char *mdpString)
	Use a given string as input to grompp.
void	useStringAsMdpFile (const std::string &mdpString)
	Use a given string as input to grompp.
void	useStringAsNdxFile (const char *ndxString) const
	Use a string as -n input to grompp.
void	useTopG96AndNdxFromDatabase (const std::string &name)
	Use a standard .top and .g96 file as input to grompp.
void	useTopGroAndNdxFromDatabase (const std::string &name)
	Use a standard .top and .gro file as input to grompp.
void	useGroFromDatabase (const char *name)
	Use a standard .gro file as input to grompp.
void	useNdxFromDatabase (const std::string &name)
	Use a standard .ndx as input to grompp.
void	useTopGroAndMdpFromFepTestDatabase (const std::string &name)
	Use .top, .gro, and .mdp from FEP test database.
void	setMaxWarn (int maxwarn)
	Set a maxmum number of acceptable warnings.
int	callGrompp (const CommandLine &callerRef)
	Calls grompp (on rank 0, with a customized command line) to prepare for the mdrun test.
int	callGrompp ()
	Convenience wrapper for a default call to callGrompp.
int	callGromppOnThisRank (const CommandLine &callerRef)
	Calls grompp (on this rank, with a customized command line) to prepare for the mdrun test.
int	callGromppOnThisRank ()
	Convenience wrapper for a default call to callGromppOnThisRank.
int	callNmeig () const
	Calls nmeig for testing.
int	callMdrun (const CommandLine &callerRef)
	Calls mdrun for testing with a customized command line.
int	callMdrun ()
	Convenience wrapper for calling mdrun for testing with default command line.
int	changeTprNsteps (int nsteps) const
	Calls convert-tpr on this rank to set a new number of steps in the tpr.

Public Attributes
SimulationRunnerMdpSource	mdpSource_
	How the mdp options are defined.
std::string	mdpInputContents_
	What will be written into a temporary mdp file before the grompp call.
Names for frequently used grompp and mdrun output files
These strings can be set to point to files present in the source tree, or to temporary files created for the test fixture. In the latter case, IntegrationTestFixture::fileManager_ should be used to fill these strings with paths to files, so that they are created in a temporary directory and (by default behaviour of TestFileManager) deleted when the test is complete.
std::string	topFileName_
std::string	groFileName_
std::string	mdpFileName_
std::string	fullPrecisionTrajectoryFileName_
std::string	reducedPrecisionTrajectoryFileName_
std::string	groOutputFileName_
std::string	cptOutputFileName_
std::string	ndxFileName_
std::string	mdpOutputFileName_
std::string	tprFileName_
std::string	logFileName_
std::string	edrFileName_
std::string	mtxFileName_
std::string	swapFileName_
std::string	dhdlFileName_
int	nsteps_
int	maxwarn_

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

• src/programs/mdrun/tests/moduletest.h
• src/programs/mdrun/tests/moduletest.cpp