libgromacs-dev 5.1.2-1ubuntu1 / usr / include / gromacs / fileio / trnio.h

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#ifndef GMX_FILEIO_TRNIO_H
#define GMX_FILEIO_TRNIO_H

/**************************************************************
 *
 * These routines handle trr (trajectory) I/O, they read and
 * write trr files. The routines should be able to read single
 * and double precision files without the user noting it.
 * The files are backward compatible, therefore the header holds
 * some unused variables.
 *
 * The routines in the corresponding c-file trnio.c
 * are based on the lower level routines in gmxfio.c
 * The integer file pointer returned from open_trn
 * can also be used with the routines in gmxfio.h
 *
 **************************************************************/

#include "gromacs/fileio/gmxfio.h"

#ifdef __cplusplus
extern "C" {
#endif

typedef struct           /* This struct describes the order and the	*/
                         /* sizes of the structs in a trjfile, sizes are given in bytes.	*/
{
    gmx_bool  bDouble;   /* Double precision?                            */
    int       ir_size;   /* Backward compatibility		        */
    int       e_size;    /* Backward compatibility		        */
    int       box_size;  /* Non zero if a box is present			*/
    int       vir_size;  /* Backward compatibility		        */
    int       pres_size; /* Backward compatibility		        */
    int       top_size;  /* Backward compatibility		        */
    int       sym_size;  /* Backward compatibility		        */
    int       x_size;    /* Non zero if coordinates are present		*/
    int       v_size;    /* Non zero if velocities are present		*/
    int       f_size;    /* Non zero if forces are present		*/

    int       natoms;    /* The total number of atoms			*/
    int       step;      /* Current step number				*/
    int       nre;       /* Backward compatibility		        */
    real      t;         /* Current time					*/
    real      lambda;    /* Current value of lambda			*/
    int       fep_state; /* Current value of alchemical state */
} t_trnheader;

t_fileio *open_trn(const char *fn, const char *mode);
/* Open a trr / trr file */

void close_trn(t_fileio *fio);
/* Close it */

gmx_bool fread_trnheader(t_fileio *fio, t_trnheader *trn, gmx_bool *bOK);
/* Read the header of a trn file. Return FALSE if there is no frame.
 * bOK will be FALSE when the header is incomplete.
 */

void read_trnheader(const char *fn, t_trnheader *header);
/* Read the header of a trn file from fn, and close the file afterwards.
 */

void pr_trnheader(FILE *fp, int indent, char *title, t_trnheader *sh);
/* Print the header of a trn file to fp */

gmx_bool is_trn(FILE *fp);
/* Return true when the file is a trn file. File will be rewound
 * afterwards.
 */

void fwrite_trn(t_fileio *fio, int step, real t, real lambda,
                rvec *box, int natoms, rvec *x, rvec *v, rvec *f);
/* Write a trn frame to file fp, box, x, v, f may be NULL */

gmx_bool fread_htrn(t_fileio *fio, t_trnheader *sh,
                    rvec *box, rvec *x, rvec *v, rvec *f);
/* Extern read a frame except the header (that should be pre-read,
 * using routine read_trnheader, see above) from a trn file.
 * Return FALSE on error
 */

gmx_bool fread_trn(t_fileio *fio, int *step, real *t, real *lambda,
                   rvec *box, int *natoms, rvec *x, rvec *v, rvec *f);
/* Read a trn frame, including the header from fp. box, x, v, f may
 * be NULL, in which case the data will be skipped over.
 * return FALSE on error
 */

void write_trn(const char *fn, int step, real t, real lambda,
               rvec *box, int natoms, rvec *x, rvec *v, rvec *f);
/* Write a single trn frame to file fn, which is closed afterwards */

void read_trn(const char *fn, int *step, real *t, real *lambda,
              rvec *box, int *natoms, rvec *x, rvec *v, rvec *f);
/* Read a single trn frame from file fn, which is closed afterwards
 */

#ifdef __cplusplus
}
#endif


#endif