libgromacs-dev 2018.1-1 / usr / include / gromacs / fileio / tpxio.h

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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