energyreader.h File Reference

#include <cstdint>
#include <memory>
#include <string>
#include <unordered_map>
#include <vector>
#include "gromacs/fileio/enxio.h"
#include "gromacs/utility/classhelpers.h"
#include "gromacs/utility/unique_cptr.h"
#include "testutils/testasserts.h"

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Description

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

The responsibilities for reading and sharing information from .edr files in an exception-safe manner are shared between two classes. Intended usage is to call openEnergyFileToReadFields() to return an EnergyFrameReader that knows it expects to read the named .edr fields from each frame. Successive calls to its EnergyFrameReader::readNextFrame() and EnergyFrameReader::frame() methods will return EnergyFrame objects that contain the values for the .edr fields registered earlier.

Author

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

Classes
class	gmx::test::EnergyFrameReader
	Manages returning an EnergyFrame containing required energy term values read from successive frames of an .edr file. More...

Typedefs
typedef std::unique_ptr < EnergyFrameReader >	gmx::test::EnergyFrameReaderPtr
	Convenience smart pointer typedef.
typedef unique_cptr< ener_file, done_ener_file >	gmx::test::ener_file_ptr
	Convenience smart pointer typedef.
typedef unique_cptr < t_enxframe, done_enxframe >	gmx::test::enxframe_ptr
	Convenience smart pointer typedef.

Functions
EnergyFrameReaderPtr	gmx::test::openEnergyFileToReadTerms (const std::string &filename, const std::vector< std::string > &requiredEnergyTermNames)
	Open the file and return an object that can read the required terms from frames of an .edr file. More...
void	gmx::test::done_enxframe (t_enxframe *fr)
	Helper function to clean up resources. More...