include/sheader.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 _sheader_h
  34 #define _sheader_h
  35
  36 #ifdef HAVE_CONFIG_H
  37 #include <config.h>
  38 #endif
  39
  40 #include <stdio.h>
  41 #include "typedefs.h"
  42 #include "tpxio.h"
  43
  44 typedef struct          /* This struct describes the order and the      */
  45   /* sizes of the structs in a statusfile, sizes are given in bytes.    */
  46 {
  47   int   ir_size;        /* Non zero if input_rec is present             */
  48   int   e_size;         /* Non zero if energies are present             */
  49   int   box_size;       /* Non zero if a box is present                 */
  50   int   vir_size;       /* Non zero if a virial is present              */
  51   int   pres_size;      /* Non zero if a pressure is present            */
  52   int   top_size;       /* Non zero if a topology is present            */
  53   int   sym_size;       /* Non zero if a symbol table is present        */
  54   int   x_size;         /* Non zero if coordinates are present          */
  55   int   v_size;         /* Non zero if velocities are present           */
  56   int   f_size;         /* Non zero if forces are present               */
  57
  58   int   natoms;         /* The total number of atoms                    */
  59   int   step;           /* Current step number                          */
  60   int   nre;            /* Nr of energies                               */
  61   real  t;              /* Current time                                 */
  62   real  lambda;         /* Current value of lambda                      */
  63 } t_statheader;
  64
  65 extern void pr_header(FILE *fp,int indent,char *title,t_tpxheader *sh);
  66      /*
  67       * This routine prints out a (human) readable representation of
  68       * a header to the file fp. Ident specifies the number of spaces
  69       * the text should be indented. Title is used to print a header text.
  70       */
  71
  72 #endif  /* _sheader_h */