Gromacs
2022.2
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#include "gmxpre.h"
#include "coordinatefile.h"
#include <algorithm>
#include "gromacs/options.h"
#include "gromacs/coordinateio/outputadapters.h"
#include "gromacs/coordinateio/requirements.h"
#include "gromacs/fileio/trxio.h"
#include "gromacs/math/vec.h"
#include "gromacs/topology/mtop_util.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "gromacs/utility/exceptions.h"
Implements methods from coordinatefile.h.
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... | |