include/trnio.h

   1 /*
   2  * $Id$
   3  *
   4  *       This source code is part of
   5  *
   6  *        G   R   O   M   A   C   S
   7  *
   8  * GROningen MAchine for Chemical Simulations
   9  *
  10  *               VERSION 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Green Red Orange Magenta Azure Cyan Skyblue
  28  */
  29
  30 #ifndef _trnio_h
  31 #define _trnio_h
  32
  33 static char *SRCID_trnio_h = "$Id$";
  34
  35 /**************************************************************
  36  *
  37  * These routines handle trj (trajectory) I/O, they read and
  38  * write trj/trr files. The routines should be able to read single
  39  * and double precision files without the user noting it.
  40  * The files are backward compatible, therefore the header holds
  41  * some unused variables.
  42  *
  43  * The routines in the corresponding c-file trnio.c
  44  * are based on the lower level routines in gmxfio.c
  45  * The integer file pointer returned from open_trn
  46  * can also be used with the routines in gmxfio.h
  47  *
  48  **************************************************************/
  49
  50 #include "typedefs.h"
  51
  52 typedef struct          /* This struct describes the order and the      */
  53   /* sizes of the structs in a trjfile, sizes are given in bytes.       */
  54 {
  55   int   ir_size;        /* Backward compatibility                       */
  56   int   e_size;         /* Backward compatibility                       */
  57   int   box_size;       /* Non zero if a box is present                 */
  58   int   vir_size;       /* Backward compatibility                       */
  59   int   pres_size;      /* Backward compatibility                       */
  60   int   top_size;       /* Backward compatibility                       */
  61   int   sym_size;       /* Backward compatibility                       */
  62   int   x_size;         /* Non zero if coordinates are present          */
  63   int   v_size;         /* Non zero if velocities are present           */
  64   int   f_size;         /* Non zero if forces are present               */
  65
  66   int   natoms;         /* The total number of atoms                    */
  67   int   step;           /* Current step number                          */
  68   int   nre;            /* Backward compatibility                       */
  69   real  t;              /* Current time                                 */
  70   real  lambda;         /* Current value of lambda                      */
  71 } t_trnheader;
  72
  73 extern int open_trn(char *fn,char *mode);
  74 /* Open a trj / trr file */
  75
  76 extern void close_trn(int fp);
  77 /* Close it */
  78
  79 extern bool fread_trnheader(int fp,t_trnheader *trn,bool *bOK);
  80 /* Read the header of a trn file. Return FALSE if there is no frame.
  81  * bOK will be FALSE when the header is incomplete.
  82  */
  83
  84 extern void read_trnheader(char *fn,t_trnheader *header);
  85 /* Read the header of a trn file from fn, and close the file afterwards.
  86  */
  87
  88 extern void pr_trnheader(FILE *fp,int indent,char *title,t_trnheader *sh);
  89 /* Print the header of a trn file to fp */
  90
  91 extern bool is_trn(FILE *fp);
  92 /* Return true when the file is a trn file. File will be rewound
  93  * afterwards.
  94  */
  95
  96 extern void fwrite_trn(int fp,int step,real t,real lambda,
  97                        rvec *box,int natoms,rvec *x,rvec *v,rvec *f);
  98 /* Write a trn frame to file fp, box, x, v, f may be NULL */
  99
 100 extern bool fread_htrn(int fp,t_trnheader *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 read_trnheader, see above) from a trn file.
 104  * Return FALSE on error
 105  */
 106
 107 extern bool fread_trn(int fp,int *step,real *t,real *lambda,
 108                       rvec *box,int *natoms,rvec *x,rvec *v,rvec *f);
 109 /* Read a trn 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 extern void write_trn(char *fn,int step,real t,real lambda,
 115                       rvec *box,int natoms,rvec *x,rvec *v,rvec *f);
 116 /* Write a single trn frame to file fn, which is closed afterwards */
 117
 118 extern void read_trn(char *fn,int *step,real *t,real *lambda,
 119                      rvec *box,int *natoms,rvec *x,rvec *v,rvec *);
 120 /* Read a single trn frame from file fn, which is closed afterwards
 121  */
 122
 123 #endif