gmx::test::NNPotTopologyPreprocessorTest Class Reference

Inherits TestWithParam< NNPotEmbedding >.

Collaboration diagram for gmx::test::NNPotTopologyPreprocessorTest:

Description

Test fixture for NNPotTopologyPreprocessor tests.

Provides a temporary file manager and a gmx_mtop_t struct for testing.

Public Member Functions
NNPotOptions	buildDefaultOptions (const std::vector< int > &nnpAtomIndices, WarningHandler *wi)
	Helper function to create an NNPotOptions object.
NNPotOptions	buildOptionsWithValues (const std::vector< int > &nnpAtomIndices, WarningHandler *wi, const std::map< std::string, std::string > &additionalValues)
void	expectLogMessage (const char *msg)
	Helper function to expect a log message.

Static Public Member Functions
static std::unique_ptr < gmx_mtop_t >	makeMtopFromFile (const std::string &simulationName, const std::string &mdpContent)
	Generates tpr file from *.top and *.gro existing in the simulation database directory and custom mdpContent and loads gmx_mtop_t from it. More...
static KeyValueTreeObject	nnpotBuildMdpValues (const std::map< std::string, std::string > &additionalValues={})
	Generates a default mdp values for NNPotOptions.
static IndexGroupsAndNames	indexGroupsAndNames (const std::vector< int > &nnpAtomIndices)
	Creates an IndexGroupsAndNames object with the given atom indices.

Protected Attributes
LoggerTestHelper	logHelper_

Member Function Documentation

static std::unique_ptr<gmx_mtop_t> gmx::test::NNPotTopologyPreprocessorTest::makeMtopFromFile ( const std::string &  simulationName, const std::string &  mdpContent  )

inlinestatic

Generates tpr file from *.top and *.gro existing in the simulation database directory and custom mdpContent and loads gmx_mtop_t from it.

Parameters

[in]	simulationName	Name of the simulation database directory
[in]	mdpContent	Content of the mdp file

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

• src/gromacs/applied_forces/nnpot/tests/nnpottopologypreprocessor.cpp