gmx::TopologyInformation Class Reference

#include <gromacs/trajectoryanalysis/analysissettings.h>

Description

Topology information passed to a trajectory analysis module.

This class is used to pass topology information to trajectory analysis modules and to manage memory for them. Having a single wrapper object instead of passing each item separately makes TrajectoryAnalysisModule interface simpler, and also reduces the need to change existing code if additional information is added.

Methods in this class do not throw if not explicitly stated.

Examples:

template.cpp.

Public Member Functions
bool	hasTopology () const
	Returns true if a topology file was loaded.
bool	hasFullTopology () const
	Returns true if a full topology file was loaded.
t_topology *	topology () const
	Returns the loaded topology, or NULL if not loaded.
int	ePBC () const
	Returns the ePBC field from the topology.
void	getTopologyConf (rvec **x, matrix box) const
	Gets the configuration from the topology. More...

Friends
class	TrajectoryAnalysisRunnerCommon
	Needed to initialize the data.

Member Function Documentation

void gmx::TopologyInformation::getTopologyConf	(	rvec **	x,
		matrix	box
	)		const

Gets the configuration from the topology.

Parameters

[out]	x	Topology coordinate pointer to initialize. (can be NULL, in which case it is not used).
[out]	box	Box size from the topology file (can be NULL, in which case it is not used).

Exceptions

APIError

if topology coordinates are not available and x is not NULL.

If TrajectoryAnalysisSettings::efUseTopX has not been specified, x should be NULL.

The pointer returned in *x should not be freed.

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

• src/gromacs/trajectoryanalysis/analysissettings.h
• src/gromacs/trajectoryanalysis/analysissettings.cpp