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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]xTopology coordinate pointer to initialize. (can be NULL, in which case it is not used).
[out]boxBox size from the topology file (can be NULL, in which case it is not used).
Exceptions
APIErrorif 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.


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