coordinatefile.cpp File Reference

#include "gmxpre.h"
#include "coordinatefile.h"
#include <algorithm>
#include <filesystem>
#include "gromacs/coordinateio/coordinatefileenums.h"
#include "gromacs/coordinateio/outputadapters.h"
#include "gromacs/coordinateio/outputadapters/outputselector.h"
#include "gromacs/coordinateio/outputadapters/setatoms.h"
#include "gromacs/coordinateio/outputadapters/setbox.h"
#include "gromacs/coordinateio/outputadapters/setforces.h"
#include "gromacs/coordinateio/outputadapters/setprecision.h"
#include "gromacs/coordinateio/outputadapters/setstarttime.h"
#include "gromacs/coordinateio/outputadapters/settimestep.h"
#include "gromacs/coordinateio/outputadapters/setvelocities.h"
#include "gromacs/coordinateio/requirements.h"
#include "gromacs/fileio/filetypes.h"
#include "gromacs/fileio/trxio.h"
#include "gromacs/selection/selection.h"
#include "gromacs/topology/mtop_util.h"
#include "gromacs/topology/topology.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/vec.h"

Include dependency graph for coordinatefile.cpp:

Description

Implements methods from coordinatefile.h.

Author

Paul Bauer paul..nosp@m.baue.nosp@m.r.q@g.nosp@m.mail.nosp@m..com

Functions
static int	gmx::getFileType (const std::string &filename)
	Get the internal file type from the filename. More...
static unsigned long	gmx::getSupportedOutputAdapters (int filetype)
	Get the flag representing the requirements for a given file output. More...
static OutputAdapterContainer	gmx::addOutputAdapters (const OutputRequirements &requirements, AtomsDataPtr atoms, const Selection &sel, unsigned long abilities)
	Creates a new container object with the user requested IOutputAdapter derived methods attached to it. More...
std::unique_ptr < TrajectoryFrameWriter >	gmx::createTrajectoryFrameWriter (const gmx_mtop_t *top, const Selection &sel, const std::string &filename, AtomsDataPtr atoms, OutputRequirements requirements)
	Factory function for TrajectoryFrameWriter. More...
static void	gmx::deepCopy_t_trxframe (const t_trxframe &input, t_trxframe *copy, RVec *xvec, RVec *vvec, RVec *fvec, int *indexvec)
	Create a deep copy of a t_trxframe input into copy. More...
static t_trxstatus *	gmx::openTNG (const std::string &name, const Selection &sel, const gmx_mtop_t *mtop)
	Method to open TNG file. More...