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 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Green Red Orange Magenta Azure Cyan Skyblue
  28  */
  29
  30 #ifndef _sheader_h
  31 #define _sheader_h
  32
  33 static char *SRCID_sheader_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) sheader.h 1.4 11/23/92"
  37 #endif /* HAVE_IDENT */
  38
  39 #include <stdio.h>
  40 #include "typedefs.h"
  41 #include "tpxio.h"
  42
  43 typedef struct          /* This struct describes the order and the      */
  44   /* sizes of the structs in a statusfile, sizes are given in bytes.    */
  45 {
  46   int   ir_size;        /* Non zero if input_rec is present             */
  47   int   e_size;         /* Non zero if energies are present             */
  48   int   box_size;       /* Non zero if a box is present                 */
  49   int   vir_size;       /* Non zero if a virial is present              */
  50   int   pres_size;      /* Non zero if a pressure is present            */
  51   int   top_size;       /* Non zero if a topology is present            */
  52   int   sym_size;       /* Non zero if a symbol table is present        */
  53   int   x_size;         /* Non zero if coordinates are present          */
  54   int   v_size;         /* Non zero if velocities are present           */
  55   int   f_size;         /* Non zero if forces are present               */
  56
  57   int   natoms;         /* The total number of atoms                    */
  58   int   step;           /* Current step number                          */
  59   int   nre;            /* Nr of energies                               */
  60   real  t;              /* Current time                                 */
  61   real  lambda;         /* Current value of lambda                      */
  62 } t_statheader;
  63
  64 extern void pr_header(FILE *fp,int indent,char *title,t_tpxheader *sh);
  65      /*
  66       * This routine prints out a (human) readable representation of
  67       * a header to the file fp. Ident specifies the number of spaces
  68       * the text should be indented. Title is used to print a header text.
  69       */
  70
  71 #endif  /* _sheader_h */