include/trnio.h

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  38
  39 #ifndef _trnio_h
  40 #define _trnio_h
  41
  42 /**************************************************************
  43  *
  44  * These routines handle trj (trajectory) I/O, they read and
  45  * write trj/trr files. The routines should be able to read single
  46  * and double precision files without the user noting it.
  47  * The files are backward compatible, therefore the header holds
  48  * some unused variables.
  49  *
  50  * The routines in the corresponding c-file trnio.c
  51  * are based on the lower level routines in gmxfio.c
  52  * The integer file pointer returned from open_trn
  53  * can also be used with the routines in gmxfio.h
  54  *
  55  **************************************************************/
  56 #include "visibility.h"
  57 #include "typedefs.h"
  58 #include "gmxfio.h"
  59
  60 #ifdef __cplusplus
  61 extern "C" {
  62 #endif
  63
  64 typedef struct           /* This struct describes the order and the     */
  65                          /* sizes of the structs in a trjfile, sizes are given in bytes.        */
  66 {
  67     gmx_bool  bDouble;   /* Double precision?                            */
  68     int       ir_size;   /* Backward compatibility                      */
  69     int       e_size;    /* Backward compatibility                      */
  70     int       box_size;  /* Non zero if a box is present                        */
  71     int       vir_size;  /* Backward compatibility                      */
  72     int       pres_size; /* Backward compatibility                      */
  73     int       top_size;  /* Backward compatibility                      */
  74     int       sym_size;  /* Backward compatibility                      */
  75     int       x_size;    /* Non zero if coordinates are present         */
  76     int       v_size;    /* Non zero if velocities are present          */
  77     int       f_size;    /* Non zero if forces are present              */
  78
  79     int       natoms;    /* The total number of atoms                   */
  80     int       step;      /* Current step number                         */
  81     int       nre;       /* Backward compatibility                      */
  82     real      t;         /* Current time                                        */
  83     real      lambda;    /* Current value of lambda                     */
  84     int       fep_state; /* Current value of alchemical state */
  85 } t_trnheader;
  86
  87 GMX_LIBGMX_EXPORT
  88 t_fileio *open_trn(const char *fn, const char *mode);
  89 /* Open a trj / trr file */
  90
  91 GMX_LIBGMX_EXPORT
  92 void close_trn(t_fileio *fio);
  93 /* Close it */
  94
  95 GMX_LIBGMX_EXPORT
  96 gmx_bool fread_trnheader(t_fileio *fio, t_trnheader *trn, gmx_bool *bOK);
  97 /* Read the header of a trn file. Return FALSE if there is no frame.
  98  * bOK will be FALSE when the header is incomplete.
  99  */
 100
 101 GMX_LIBGMX_EXPORT
 102 void read_trnheader(const char *fn, t_trnheader *header);
 103 /* Read the header of a trn file from fn, and close the file afterwards.
 104  */
 105
 106 void pr_trnheader(FILE *fp, int indent, char *title, t_trnheader *sh);
 107 /* Print the header of a trn file to fp */
 108
 109 gmx_bool is_trn(FILE *fp);
 110 /* Return true when the file is a trn file. File will be rewound
 111  * afterwards.
 112  */
 113
 114 GMX_LIBGMX_EXPORT
 115 void fwrite_trn(t_fileio *fio, int step, real t, real lambda,
 116                 rvec *box, int natoms, rvec *x, rvec *v, rvec *f);
 117 /* Write a trn frame to file fp, box, x, v, f may be NULL */
 118
 119 GMX_LIBGMX_EXPORT
 120 gmx_bool fread_htrn(t_fileio *fio, t_trnheader *sh,
 121                     rvec *box, rvec *x, rvec *v, rvec *f);
 122 /* Extern read a frame except the header (that should be pre-read,
 123  * using routine read_trnheader, see above) from a trn file.
 124  * Return FALSE on error
 125  */
 126
 127 gmx_bool fread_trn(t_fileio *fio, int *step, real *t, real *lambda,
 128                    rvec *box, int *natoms, rvec *x, rvec *v, rvec *f);
 129 /* Read a trn frame, including the header from fp. box, x, v, f may
 130  * be NULL, in which case the data will be skipped over.
 131  * return FALSE on error
 132  */
 133
 134 GMX_LIBGMX_EXPORT
 135 void write_trn(const char *fn, int step, real t, real lambda,
 136                rvec *box, int natoms, rvec *x, rvec *v, rvec *f);
 137 /* Write a single trn frame to file fn, which is closed afterwards */
 138
 139 GMX_LIBGMX_EXPORT
 140 void read_trn(const char *fn, int *step, real *t, real *lambda,
 141               rvec *box, int *natoms, rvec *x, rvec *v, rvec *f);
 142 /* Read a single trn frame from file fn, which is closed afterwards
 143  */
 144
 145 #ifdef __cplusplus
 146 }
 147 #endif
 148
 149
 150 #endif