include/trnio.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Gromacs Runs On Most of All Computer Systems
  34  */
  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 #include "gmxfio.h"
  60
  61 #ifdef __cplusplus
  62 extern "C" {
  63 #endif
  64
  65 typedef struct          /* This struct describes the order and the      */
  66   /* sizes of the structs in a trjfile, sizes are given in bytes.       */
  67 {
  68   bool  bDouble;        /* Double precision?                            */
  69   int   ir_size;        /* Backward compatibility                       */
  70   int   e_size;         /* Backward compatibility                       */
  71   int   box_size;       /* Non zero if a box is present                 */
  72   int   vir_size;       /* Backward compatibility                       */
  73   int   pres_size;      /* Backward compatibility                       */
  74   int   top_size;       /* Backward compatibility                       */
  75   int   sym_size;       /* Backward compatibility                       */
  76   int   x_size;         /* Non zero if coordinates are present          */
  77   int   v_size;         /* Non zero if velocities are present           */
  78   int   f_size;         /* Non zero if forces are present               */
  79
  80   int   natoms;         /* The total number of atoms                    */
  81   int   step;           /* Current step number                          */
  82   int   nre;            /* Backward compatibility                       */
  83   real  t;              /* Current time                                 */
  84   real  lambda;         /* Current value of lambda                      */
  85 } t_trnheader;
  86
  87 extern t_fileio *open_trn(const char *fn,const char *mode);
  88 /* Open a trj / trr file */
  89
  90 extern void close_trn(t_fileio *fio);
  91 /* Close it */
  92
  93 extern bool fread_trnheader(t_fileio *fio,t_trnheader *trn,bool *bOK);
  94 /* Read the header of a trn file. Return FALSE if there is no frame.
  95  * bOK will be FALSE when the header is incomplete.
  96  */
  97
  98 extern void read_trnheader(const char *fn,t_trnheader *header);
  99 /* Read the header of a trn file from fn, and close the file afterwards.
 100  */
 101
 102 extern void pr_trnheader(FILE *fp,int indent,char *title,t_trnheader *sh);
 103 /* Print the header of a trn file to fp */
 104
 105 extern bool is_trn(FILE *fp);
 106 /* Return true when the file is a trn file. File will be rewound
 107  * afterwards.
 108  */
 109
 110 extern void fwrite_trn(t_fileio *fio,int step,real t,real lambda,
 111                        rvec *box,int natoms,rvec *x,rvec *v,rvec *f);
 112 /* Write a trn frame to file fp, box, x, v, f may be NULL */
 113
 114 extern bool fread_htrn(t_fileio *fio,t_trnheader *sh,
 115                        rvec *box,rvec *x,rvec *v,rvec *f);
 116 /* Extern read a frame except the header (that should be pre-read,
 117  * using routine read_trnheader, see above) from a trn file.
 118  * Return FALSE on error
 119  */
 120
 121 extern bool fread_trn(t_fileio *fio,int *step,real *t,real *lambda,
 122                       rvec *box,int *natoms,rvec *x,rvec *v,rvec *f);
 123 /* Read a trn frame, including the header from fp. box, x, v, f may
 124  * be NULL, in which case the data will be skipped over.
 125  * return FALSE on error
 126  */
 127
 128 extern void write_trn(const char *fn,int step,real t,real lambda,
 129                       rvec *box,int natoms,rvec *x,rvec *v,rvec *f);
 130 /* Write a single trn frame to file fn, which is closed afterwards */
 131
 132 extern void read_trn(const char *fn,int *step,real *t,real *lambda,
 133                      rvec *box,int *natoms,rvec *x,rvec *v,rvec *f);
 134 /* Read a single trn frame from file fn, which is closed afterwards
 135  */
 136
 137 #ifdef __cplusplus
 138 }
 139 #endif
 140
 141
 142 #endif