include/enxio.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 -
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  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  * Grunge ROck MAChoS
  31  */
  32
  33 #ifndef _enxio_h
  34 #define _enxio_h
  35
  36 static char *SRCID_enxio_h = "$Id$";
  37 #ifdef HAVE_CONFIG_H
  38 #include <config.h>
  39 #endif
  40
  41 #ifdef HAVE_IDENT
  42 #ident  "@(#) enerio.h 1.13 2/2/97"
  43 #endif /* HAVE_IDENT */
  44
  45 #ifdef CPLUSPLUS
  46 external "C" {
  47 #endif
  48
  49   /**************************************************************
  50    *
  51    * The routines in the corresponding c-file enxio.c
  52    * are based on the lower level routines in gmxfio.c
  53    * The integer file pointer returned from open_enx
  54    * can also be used with the routines in gmxfio.h
  55    *
  56    **************************************************************/
  57
  58 #include "sysstuff.h"
  59 #include "typedefs.h"
  60
  61   /*
  62    * Index for the additional blocks in the energy file.
  63    * Blocks can be added without sacrificing backward and forward
  64    * compatibility of the energy files.
  65    */
  66   enum {
  67     enxOR,   /* Time and ensemble averaged data for orientation restraints */
  68     enxORI,  /* Instantaneous data for orientation restraints              */
  69     enxNR    /* Total number of extra blocks in the current code,
  70               * note that the enxio code can read files written by
  71               * future code which contain more blocks.
  72               */
  73   };
  74
  75   typedef struct {
  76     real     t;        /* Timestamp of this frame                          */
  77     int      step;     /* MD step                                          */
  78     int      nre;      /* Number of energies                               */
  79     int      ndisre;   /* Number of distance restraints                    */
  80     int      nblock;   /* Number of following energy blocks                */
  81     int      *nr;      /* Number of things in additional blocks (nblock)   */
  82     int      e_size;   /* Size (in bytes) of energies                      */
  83     int      d_size;   /* Size (in bytes) of disre blocks                  */
  84     int      nr_alloc; /* Allocated size of nr and block                   */
  85     int      e_alloc;  /* Allocated size (in elements) of ener             */
  86     int      d_alloc;  /* Allocated size (in elements) of rav and rt       */
  87     int      *b_alloc; /* Allocated size (in elements) of each block       */
  88     t_energy *ener;    /* The energies                                     */
  89     real     *rav;     /* Time averaged data for distance restraints       */
  90     real     *rt;      /* Instantaneous data for distance restraints       */
  91     real     **block;  /* Additional energy blocks ( nblock x b_alloc[b])  */
  92   } t_enxframe;
  93
  94   /*
  95    * An energy file is read like this:
  96    *
  97    * int fp;
  98    * t_enxframe *fr;
  99    *
 100    * fp = open_enx(...);
 101    * do_enxnms(fp,...);
 102    * snew(fr,1);
 103    * while (do_enx(fp,fr)) {
 104    * ...
 105    * }
 106    * free_enxframe(fr);
 107    * sfree(fr);
 108    */
 109
 110   /* New energy reading and writing interface */
 111   extern void free_enxframe(t_enxframe *fr);
 112   /* Frees all allocated memory in fr */
 113
 114   extern int open_enx(char *fn,char *mode);
 115
 116   extern void close_enx(int fp_ene);
 117
 118   extern void do_enxnms(int fp_ene,int *nre,char ***nms);
 119
 120   extern bool do_enx(int fp_ene,t_enxframe *fr);
 121   /* Reads enx_frames, memory in fr is (re)allocated if necessary */
 122
 123 #ifdef CPLUSPLUS
 124 }
 125 #endif
 126
 127 #endif  /* _enerio_h */