include/trnio.h

   1 /*
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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 typedef struct          /* This struct describes the order and the      */
  61   /* sizes of the structs in a trjfile, sizes are given in bytes.       */
  62 {
  63   bool  bDouble;        /* Double precision?                            */
  64   int   ir_size;        /* Backward compatibility                       */
  65   int   e_size;         /* Backward compatibility                       */
  66   int   box_size;       /* Non zero if a box is present                 */
  67   int   vir_size;       /* Backward compatibility                       */
  68   int   pres_size;      /* Backward compatibility                       */
  69   int   top_size;       /* Backward compatibility                       */
  70   int   sym_size;       /* Backward compatibility                       */
  71   int   x_size;         /* Non zero if coordinates are present          */
  72   int   v_size;         /* Non zero if velocities are present           */
  73   int   f_size;         /* Non zero if forces are present               */
  74
  75   int   natoms;         /* The total number of atoms                    */
  76   int   step;           /* Current step number                          */
  77   int   nre;            /* Backward compatibility                       */
  78   real  t;              /* Current time                                 */
  79   real  lambda;         /* Current value of lambda                      */
  80 } t_trnheader;
  81
  82 extern int open_trn(const char *fn,const char *mode);
  83 /* Open a trj / trr file */
  84
  85 extern void close_trn(int fp);
  86 /* Close it */
  87
  88 extern bool fread_trnheader(int fp,t_trnheader *trn,bool *bOK);
  89 /* Read the header of a trn file. Return FALSE if there is no frame.
  90  * bOK will be FALSE when the header is incomplete.
  91  */
  92
  93 extern void read_trnheader(const char *fn,t_trnheader *header);
  94 /* Read the header of a trn file from fn, and close the file afterwards.
  95  */
  96
  97 extern void pr_trnheader(FILE *fp,int indent,char *title,t_trnheader *sh);
  98 /* Print the header of a trn file to fp */
  99
 100 extern bool is_trn(FILE *fp);
 101 /* Return true when the file is a trn file. File will be rewound
 102  * afterwards.
 103  */
 104
 105 extern void fwrite_trn(int fp,int step,real t,real lambda,
 106                        rvec *box,int natoms,rvec *x,rvec *v,rvec *f);
 107 /* Write a trn frame to file fp, box, x, v, f may be NULL */
 108
 109 extern bool fread_htrn(int fp,t_trnheader *sh,
 110                        rvec *box,rvec *x,rvec *v,rvec *f);
 111 /* Extern read a frame except the header (that should be pre-read,
 112  * using routine read_trnheader, see above) from a trn file.
 113  * Return FALSE on error
 114  */
 115
 116 extern bool fread_trn(int fp,int *step,real *t,real *lambda,
 117                       rvec *box,int *natoms,rvec *x,rvec *v,rvec *f);
 118 /* Read a trn frame, including the header from fp. box, x, v, f may
 119  * be NULL, in which case the data will be skipped over.
 120  * return FALSE on error
 121  */
 122
 123 extern void write_trn(const char *fn,int step,real t,real lambda,
 124                       rvec *box,int natoms,rvec *x,rvec *v,rvec *f);
 125 /* Write a single trn frame to file fn, which is closed afterwards */
 126
 127 extern void read_trn(const char *fn,int *step,real *t,real *lambda,
 128                      rvec *box,int *natoms,rvec *x,rvec *v,rvec *f);
 129 /* Read a single trn frame from file fn, which is closed afterwards
 130  */
 131
 132 #endif