include/trnio.h

   1 /*
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   4  *
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   9  *                        VERSION 3.2.0
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  13  * check out http://www.gromacs.org for more information.
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  35
  36 #ifndef _trnio_h
  37 #define _trnio_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 /**************************************************************
  44  *
  45  * These routines handle trj (trajectory) I/O, they read and
  46  * write trj/trr files. The routines should be able to read single
  47  * and double precision files without the user noting it.
  48  * The files are backward compatible, therefore the header holds
  49  * some unused variables.
  50  *
  51  * The routines in the corresponding c-file trnio.c
  52  * are based on the lower level routines in gmxfio.c
  53  * The integer file pointer returned from open_trn
  54  * can also be used with the routines in gmxfio.h
  55  *
  56  **************************************************************/
  57
  58 #include "typedefs.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   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 } t_trnheader;
  85
  86 extern int open_trn(const char *fn,const char *mode);
  87 /* Open a trj / trr file */
  88
  89 extern void close_trn(int fp);
  90 /* Close it */
  91
  92 extern bool fread_trnheader(int fp,t_trnheader *trn,bool *bOK);
  93 /* Read the header of a trn file. Return FALSE if there is no frame.
  94  * bOK will be FALSE when the header is incomplete.
  95  */
  96
  97 extern void read_trnheader(const char *fn,t_trnheader *header);
  98 /* Read the header of a trn file from fn, and close the file afterwards.
  99  */
 100
 101 extern void pr_trnheader(FILE *fp,int indent,char *title,t_trnheader *sh);
 102 /* Print the header of a trn file to fp */
 103
 104 extern bool is_trn(FILE *fp);
 105 /* Return true when the file is a trn file. File will be rewound
 106  * afterwards.
 107  */
 108
 109 extern void fwrite_trn(int fp,int step,real t,real lambda,
 110                        rvec *box,int natoms,rvec *x,rvec *v,rvec *f);
 111 /* Write a trn frame to file fp, box, x, v, f may be NULL */
 112
 113 extern bool fread_htrn(int fp,t_trnheader *sh,
 114                        rvec *box,rvec *x,rvec *v,rvec *f);
 115 /* Extern read a frame except the header (that should be pre-read,
 116  * using routine read_trnheader, see above) from a trn file.
 117  * Return FALSE on error
 118  */
 119
 120 extern bool fread_trn(int fp,int *step,real *t,real *lambda,
 121                       rvec *box,int *natoms,rvec *x,rvec *v,rvec *f);
 122 /* Read a trn frame, including the header from fp. box, x, v, f may
 123  * be NULL, in which case the data will be skipped over.
 124  * return FALSE on error
 125  */
 126
 127 extern void write_trn(const char *fn,int step,real t,real lambda,
 128                       rvec *box,int natoms,rvec *x,rvec *v,rvec *f);
 129 /* Write a single trn frame to file fn, which is closed afterwards */
 130
 131 extern void read_trn(const char *fn,int *step,real *t,real *lambda,
 132                      rvec *box,int *natoms,rvec *x,rvec *v,rvec *f);
 133 /* Read a single trn frame from file fn, which is closed afterwards
 134  */
 135
 136 #ifdef __cplusplus
 137 }
 138 #endif
 139
 140
 141 #endif