energyreader.cpp File Reference

#include "gmxpre.h"
#include "energyreader.h"
#include <algorithm>
#include <map>
#include <memory>
#include <string>
#include <vector>
#include "gromacs/fileio/enxio.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/stringutil.h"
#include "testutils/testasserts.h"

Include dependency graph for energyreader.cpp:

Description

Implementions of related classes for tests that want to inspect energies produced by mdrun.

Author

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Functions
EnergyFrameReaderPtr	gmx::test::openEnergyFileToReadFields (const std::string &filename, const std::vector< std::string > &requiredEnergyFieldNames)
	Open the file and return an object that can read the required fields from frames of an .edr file. More...
static t_enxframe *	gmx::test::make_enxframe ()
	Helper function to obtain resources.
void	gmx::test::done_enxframe (t_enxframe *fr)
	Helper function to clean up resources. More...
void	gmx::test::compareFrames (const std::pair< EnergyFrame, EnergyFrame > &frames, FloatingPointTolerance tolerance)
	Compare all fields of reference with all matching fields from test. More...