/usr/include/gromacs/fileio/tpxio.h is in libgromacs-dev 2018.1-1.
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#ifndef GMX_FILEIO_TPXIO_H
#define GMX_FILEIO_TPXIO_H
#include <cstdio>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"
struct gmx_mtop_t;
struct t_atoms;
struct t_block;
struct t_inputrec;
class t_state;
struct t_topology;
struct t_tpxheader
{
int bIr; /* Non zero if input_rec is present */
int bBox; /* Non zero if a box is present */
int bTop; /* Non zero if a topology is present */
int bX; /* Non zero if coordinates are present */
int bV; /* Non zero if velocities are present */
int bF; /* Non zero if forces are present (no longer
supported, but retained so old .tpr can be read) */
int natoms; /* The total number of atoms */
int ngtc; /* The number of temperature coupling groups */
real lambda; /* Current value of lambda */
int fep_state; /* Current value of the alchemical state --
* not yet printed out. */
/*a better decision will eventually (5.0 or later) need to be made
on how to treat the alchemical state of the system, which can now
vary through a simulation, and cannot be completely described
though a single lambda variable, or even a single state
index. Eventually, should probably be a vector. MRS*/
};
/*
* These routines handle reading and writing of preprocessed
* topology files in any of the following formats:
* TPR : topology in XDR format, portable accross platforms
*
* Files are written in the precision with which the source are compiled,
* but double and single precision can be read by either.
*/
void read_tpxheader(const char *fn, t_tpxheader *tpx, gmx_bool TopOnlyOK);
/* Read the header from a tpx file and then close it again.
* By setting TopOnlyOK to true, it is possible to read future
* versions too (we skip the changed inputrec), provided we havent
* changed the topology description. If it is possible to read
* the inputrec it will still be done even if TopOnlyOK is TRUE.
*/
void write_tpx_state(const char *fn,
const t_inputrec *ir, const t_state *state, const gmx_mtop_t *mtop);
/* Write a file, and close it again.
*/
void read_tpx_state(const char *fn,
t_inputrec *ir, t_state *state,
gmx_mtop_t *mtop);
int read_tpx(const char *fn,
t_inputrec *ir, matrix box, int *natoms,
rvec *x, rvec *v, gmx_mtop_t *mtop);
/* Read a file, and close it again.
* When step, t or lambda are NULL they will not be stored.
* Returns ir->ePBC, if it could be read from the file.
*/
int read_tpx_top(const char *fn,
t_inputrec *ir, matrix box, int *natoms,
rvec *x, rvec *v, t_topology *top);
/* As read_tpx, but for the old t_topology struct */
gmx_bool fn2bTPX(const char *file);
/* return if *file is one of the TPX file types */
void pr_tpxheader(FILE *fp, int indent, const char *title, const t_tpxheader *sh);
#endif
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