include/enxio.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 _enxio_h
  37 #define _enxio_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "sysstuff.h"
  44 #include "typedefs.h"
  45 #include "pbc.h"
  46 #include "gmxfio.h"
  47
  48 #ifdef __cplusplus
  49 extern "C" {
  50 #endif
  51
  52   /**************************************************************
  53    *
  54    * The routines in the corresponding c-file enxio.c
  55    * are based on the lower level routines in gmxfio.c
  56    * The integer file pointer returned from open_enx
  57    * can also be used with the routines in gmxfio.h
  58    *
  59    **************************************************************/
  60
  61   typedef struct {
  62     char *name;
  63     char *unit;
  64   } gmx_enxnm_t;
  65
  66   /*
  67    * Index for the additional blocks in the energy file.
  68    * Blocks can be added without sacrificing backward and forward
  69    * compatibility of the energy files.
  70    */
  71   enum {
  72     enxOR,   /* Time and ensemble averaged data for orientation restraints */
  73     enxORI,  /* Instantaneous data for orientation restraints              */
  74     enxORT,  /* Order tensor(s) for orientation restraints                 */
  75     enxNR    /* Total number of extra blocks in the current code,
  76               * note that the enxio code can read files written by
  77               * future code which contain more blocks.
  78               */
  79   };
  80
  81   typedef struct {
  82     double   t;             /* Timestamp of this frame                       */
  83     gmx_large_int_t step;   /* MD step                                       */
  84     gmx_large_int_t nsteps; /* The number of steps between frames            */
  85     int      nsum;          /* The number of terms for the sums in ener      */
  86     int      nre;           /* Number of energies                            */
  87     int      ndisre;        /* Number of distance restraints                 */
  88     int      nblock;        /* Number of following energy blocks              */
  89     int      *nr;           /* Number of things in additional blocks (nblock) */
  90     int      e_size;        /* Size (in bytes) of energies                   */
  91     int      d_size;        /* Size (in bytes) of disre blocks              */
  92     int      nr_alloc;      /* Allocated size of nr and block                 */
  93     int      e_alloc;       /* Allocated size (in elements) of ener           */
  94     int      d_alloc;       /* Allocated size (in elements) of rav and rt     */
  95     int      *b_alloc;      /* Allocated size (in elements) of each block     */
  96     t_energy *ener;         /* The energies                                   */
  97     real     *disre_rm3tav; /* Time averaged data for distance restraints     */
  98     real     *disre_rt;     /* Instantaneous data for distance restraints     */
  99     real     **block;       /* Additional energy blocks (nblock x b_alloc[b]) */
 100   } t_enxframe;
 101
 102   /* file handle */
 103   typedef struct ener_file *ener_file_t;
 104
 105   /*
 106    * An energy file is read like this:
 107    *
 108    * ener_file_t fp;
 109    * t_enxframe *fr;
 110    *
 111    * fp = open_enx(...);
 112    * do_enxnms(fp,...);
 113    * snew(fr,1);
 114    * while (do_enx(fp,fr)) {
 115    * ...
 116    * }
 117    * free_enxframe(fr);
 118    * sfree(fr);
 119    */
 120
 121   /* New energy reading and writing interface */
 122   extern void free_enxframe(t_enxframe *fr);
 123   /* Frees all allocated memory in fr */
 124
 125   extern ener_file_t open_enx(const char *fn,const char *mode);
 126
 127   extern t_fileio *enx_file_pointer(const ener_file_t ef);
 128
 129   extern void close_enx(ener_file_t ef);
 130
 131   extern void do_enxnms(ener_file_t ef,int *nre,gmx_enxnm_t **enms);
 132
 133   extern void free_enxnms(int n,gmx_enxnm_t *nms);
 134   /* Frees nms and all strings in it */
 135
 136   extern bool do_enx(ener_file_t ef,t_enxframe *fr);
 137   /* Reads enx_frames, memory in fr is (re)allocated if necessary */
 138
 139   extern void get_enx_state(const char *fn, real t,
 140                             gmx_groups_t *groups, t_inputrec *ir,
 141                             t_state *state);
 142   /*
 143    * Reads state variables from enx file fn at time t.
 144    * atoms and ir are required for determining which things must be read.
 145    * Currently pcoupl and tcoupl state are read from enx.
 146    */
 147
 148 #ifdef __cplusplus
 149 }
 150 #endif
 151
 152 #endif  /* _enerio_h */