src/gromacs/fileio/trrio.h

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  37 #ifndef GMX_FILEIO_TRRIO_H
  38 #define GMX_FILEIO_TRRIO_H
  39
  40 #include "gromacs/math/vectypes.h"
  41 #include "gromacs/utility/basedefinitions.h"
  42 #include "gromacs/utility/real.h"
  43
  44 /**************************************************************
  45  *
  46  * These routines handle trr (trajectory) I/O, they read and
  47  * write trr files. The routines should be able to read single
  48  * and double precision files without the user noting it.
  49  * The files are backward compatible, therefore the header holds
  50  * some unused variables.
  51  *
  52  * The routines in the corresponding c-file trrio.cpp
  53  * are based on the lower level routines in gmxfio.cpp
  54  * The file handle returned from gmx_trr_open()
  55  * can also be used with the routines in gmxfio.h
  56  *
  57  **************************************************************/
  58
  59 #ifdef __cplusplus
  60 extern "C" {
  61 #endif
  62
  63 struct t_fileio;
  64
  65 /* This struct describes the order and the  */
  66 /* sizes of the structs in a trr file, sizes are given in bytes. */
  67 typedef struct gmx_trr_header_t
  68 {
  69     gmx_bool  bDouble;   /* Double precision?                   */
  70     int       ir_size;   /* Backward compatibility              */
  71     int       e_size;    /* Backward compatibility              */
  72     int       box_size;  /* Non zero if a box is present        */
  73     int       vir_size;  /* Backward compatibility              */
  74     int       pres_size; /* Backward compatibility              */
  75     int       top_size;  /* Backward compatibility              */
  76     int       sym_size;  /* Backward compatibility              */
  77     int       x_size;    /* Non zero if coordinates are present */
  78     int       v_size;    /* Non zero if velocities are present  */
  79     int       f_size;    /* Non zero if forces are present      */
  80
  81     int       natoms;    /* The total number of atoms           */
  82     int       step;      /* Current step number                 */
  83     int       nre;       /* Backward compatibility              */
  84     real      t;         /* Current time                        */
  85     real      lambda;    /* Current value of lambda             */
  86     int       fep_state; /* Current value of alchemical state   */
  87 } gmx_trr_header_t;
  88
  89 struct t_fileio *gmx_trr_open(const char *fn, const char *mode);
  90 /* Open a trr file */
  91
  92 void gmx_trr_close(struct t_fileio *fio);
  93 /* Close it */
  94
  95 gmx_bool gmx_trr_read_frame_header(struct t_fileio *fio, gmx_trr_header_t *header, gmx_bool *bOK);
  96 /* Read the header of a trr file. Return FALSE if there is no frame.
  97  * bOK will be FALSE when the header is incomplete.
  98  */
  99
 100 gmx_bool gmx_trr_read_frame_data(struct t_fileio *fio, gmx_trr_header_t *sh,
 101                                  rvec *box, rvec *x, rvec *v, rvec *f);
 102 /* Extern read a frame except the header (that should be pre-read,
 103  * using routine gmx_trr_read_frame_header(), see above) from a trr file.
 104  * Return FALSE on error
 105  */
 106
 107 gmx_bool gmx_trr_read_frame(struct t_fileio *fio, int *step, real *t, real *lambda,
 108                             rvec *box, int *natoms, rvec *x, rvec *v, rvec *f);
 109 /* Read a trr frame, including the header from fp. box, x, v, f may
 110  * be NULL, in which case the data will be skipped over.
 111  * return FALSE on error
 112  */
 113
 114 void gmx_trr_write_frame(struct t_fileio *fio, int step, real t, real lambda,
 115                          const rvec *box, int natoms, const rvec *x, const rvec *v, const rvec *f);
 116 /* Write a trr frame to file fp, box, x, v, f may be NULL */
 117
 118 void gmx_trr_read_single_header(const char *fn, gmx_trr_header_t *header);
 119 /* Read the header of a trr file from fn, and close the file afterwards.
 120  */
 121
 122 void gmx_trr_read_single_frame(const char *fn, int *step, real *t, real *lambda,
 123                                rvec *box, int *natoms, rvec *x, rvec *v, rvec *f);
 124 /* Read a single trr frame from file fn, which is closed afterwards
 125  */
 126
 127 void gmx_trr_write_single_frame(const char *fn, int step, real t, real lambda,
 128                                 const rvec *box, int natoms, const rvec *x, const rvec *v, const rvec *f);
 129 /* Write a single trr frame to file fn, which is closed afterwards */
 130
 131 #ifdef __cplusplus
 132 }
 133 #endif
 134
 135
 136 #endif