Description

Test fixture for end-to-end execution of PME.

Public Member Functions
void	checkEnergies (bool usePmeTuning) const
	Check the energies against the reference data.

Static Public Member Functions
static void	SetUpTestSuite ()
	Runs grompp to prepare the tpr files that are reused in the tests.

static void	TearDownTestSuite ()
	Cleans up the tpr files.

static MessageStringCollector	getSkipMessagesIfNecessary (const CommandLine &commandLine)
	If the mdrun command line can't run on this build or hardware, we should mark it as skipped and describe why.

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
static EnumerationArray < PmeTestFlavor, std::string >	s_tprFileNames
	Names of tpr files built by grompp in SetUpTestSuite to run in tests.

static std::mutex	s_mutexForTestFileManager
	Mutex to protect creation of the TestFileManager with thread-MPI.

static std::unique_ptr < TestFileManager >	s_testFileManager
	Manager needed in SetUpTestSuite to handle making tpr files.

static const std::string	s_inputFile = "spc-and-methanol"
	Name of the system from the simulation database to use in SetupTestSuite.

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 >	s_hwinfo
	Hardware information object. More...

Additional Inherited Members
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.

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

Public Member Functions