gmx::test::TopologyManager Class Reference

#include <gromacs/selection/tests/toputils.h>

Description

Helps create and manage the lifetime of topology and related data structures.

Public Member Functions
void	loadTopology (const char *filename)
	Load a topology from an input file relative to the source tree.
void	requestFrame ()
	Prepare the memory within a trajectory frame needed for test.
void	requestVelocities ()
void	requestForces ()
void	initFrameIndices (const ArrayRef< const int > &index)
void	initAtoms (int count)
	Functions for creating simplistic topologies. More...
void	initAtomTypes (const ArrayRef< const char *const > &types)
void	initUniformResidues (int residueSize)
void	initUniformMolecules (int moleculeSize)
void	initTopology (int numMoleculeTypes, int numMoleculeBlocks)
	Functions for creating realistic topologies. More...
void	setMoleculeType (int moleculeTypeIndex, ArrayRef< const int > residueSizes)
void	setMoleculeBlock (int moleculeBlockIndex, int moleculeTypeIndex, int numMoleculesToAdd)
void	finalizeTopology ()
gmx_mtop_t *	topology ()
	Getters.
t_atoms &	atoms ()
t_trxframe *	frame ()

Member Function Documentation

void gmx::test::TopologyManager::initAtoms

(

int

count

)

Functions for creating simplistic topologies.

These are easy to work with for some kinds of tests.

void gmx::test::TopologyManager::initTopology	(	int	numMoleculeTypes,
		int	numMoleculeBlocks
	)

Functions for creating realistic topologies.

Real topologies aren't uniform, so we need to be able to create custom topologies to test against.

Ideally, we'd just be able to push new molecule types and blocks, but the data structures are not mature enough for that yet. The intended usage pattern is to initialize the topology and declare the number of molecule types and blocks, and then call the setter functions to fill in the data structures.

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

• src/gromacs/selection/tests/toputils.h
• src/gromacs/selection/tests/toputils.cpp