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 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
  16  *
  17  * If you want to redistribute modifications, please consider that
  18  * scientific software is very special. Version control is crucial -
  19  * bugs must be traceable. We will be happy to consider code for
  20  * inclusion in the official distribution, but derived work must not
  21  * be called official GROMACS. Details are found in the README & COPYING
  22  * files - if they are missing, get the official version at www.gromacs.org.
  23  *
  24  * To help us fund GROMACS development, we humbly ask that you cite
  25  * the papers on the package - you can find them in the top README file.
  26  *
  27  * For more info, check our website at http://www.gromacs.org
  28  *
  29  * And Hey:
  30  * Getting the Right Output Means no Artefacts in Calculating Stuff
  31  */
  32
  33 #ifndef _trnio_h
  34 #define _trnio_h
  35
  36 static char *SRCID_trnio_h = "$Id$";
  37 #ifdef HAVE_CONFIG_H
  38 #include <config.h>
  39 #endif
  40
  41 /**************************************************************
  42  *
  43  * These routines handle trj (trajectory) I/O, they read and
  44  * write trj/trr files. The routines should be able to read single
  45  * and double precision files without the user noting it.
  46  * The files are backward compatible, therefore the header holds
  47  * some unused variables.
  48  *
  49  * The routines in the corresponding c-file trnio.c
  50  * are based on the lower level routines in gmxfio.c
  51  * The integer file pointer returned from open_trn
  52  * can also be used with the routines in gmxfio.h
  53  *
  54  **************************************************************/
  55
  56 #include "typedefs.h"
  57
  58 typedef struct          /* This struct describes the order and the      */
  59   /* sizes of the structs in a trjfile, sizes are given in bytes.       */
  60 {
  61   int   ir_size;        /* Backward compatibility                       */
  62   int   e_size;         /* Backward compatibility                       */
  63   int   box_size;       /* Non zero if a box is present                 */
  64   int   vir_size;       /* Backward compatibility                       */
  65   int   pres_size;      /* Backward compatibility                       */
  66   int   top_size;       /* Backward compatibility                       */
  67   int   sym_size;       /* Backward compatibility                       */
  68   int   x_size;         /* Non zero if coordinates are present          */
  69   int   v_size;         /* Non zero if velocities are present           */
  70   int   f_size;         /* Non zero if forces are present               */
  71
  72   int   natoms;         /* The total number of atoms                    */
  73   int   step;           /* Current step number                          */
  74   int   nre;            /* Backward compatibility                       */
  75   real  t;              /* Current time                                 */
  76   real  lambda;         /* Current value of lambda                      */
  77 } t_trnheader;
  78
  79 extern int open_trn(char *fn,char *mode);
  80 /* Open a trj / trr file */
  81
  82 extern void close_trn(int fp);
  83 /* Close it */
  84
  85 extern bool fread_trnheader(int fp,t_trnheader *trn,bool *bOK);
  86 /* Read the header of a trn file. Return FALSE if there is no frame.
  87  * bOK will be FALSE when the header is incomplete.
  88  */
  89
  90 extern void read_trnheader(char *fn,t_trnheader *header);
  91 /* Read the header of a trn file from fn, and close the file afterwards.
  92  */
  93
  94 extern void pr_trnheader(FILE *fp,int indent,char *title,t_trnheader *sh);
  95 /* Print the header of a trn file to fp */
  96
  97 extern bool is_trn(FILE *fp);
  98 /* Return true when the file is a trn file. File will be rewound
  99  * afterwards.
 100  */
 101
 102 extern void fwrite_trn(int fp,int step,real t,real lambda,
 103                        rvec *box,int natoms,rvec *x,rvec *v,rvec *f);
 104 /* Write a trn frame to file fp, box, x, v, f may be NULL */
 105
 106 extern bool fread_htrn(int fp,t_trnheader *sh,
 107                        rvec *box,rvec *x,rvec *v,rvec *f);
 108 /* Extern read a frame except the header (that should be pre-read,
 109  * using routine read_trnheader, see above) from a trn file.
 110  * Return FALSE on error
 111  */
 112
 113 extern bool fread_trn(int fp,int *step,real *t,real *lambda,
 114                       rvec *box,int *natoms,rvec *x,rvec *v,rvec *f);
 115 /* Read a trn frame, including the header from fp. box, x, v, f may
 116  * be NULL, in which case the data will be skipped over.
 117  * return FALSE on error
 118  */
 119
 120 extern void write_trn(char *fn,int step,real t,real lambda,
 121                       rvec *box,int natoms,rvec *x,rvec *v,rvec *f);
 122 /* Write a single trn frame to file fn, which is closed afterwards */
 123
 124 extern void read_trn(char *fn,int *step,real *t,real *lambda,
 125                      rvec *box,int *natoms,rvec *x,rvec *v,rvec *);
 126 /* Read a single trn frame from file fn, which is closed afterwards
 127  */
 128
 129 #endif