src/kernel/topio.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  * GRowing Old MAkes el Chrono Sweat
  28  */
  29
  30 #ifndef _topio_h
  31 #define _topio_h
  32
  33 static char *SRCID_topio_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) topio.h 1.46 9/30/97"
  37 #endif /* HAVE_IDENT */
  38
  39 #include "typedefs.h"
  40 #include "readir.h"
  41 #include "grompp.h"
  42
  43 typedef struct {
  44   int whichmol;
  45   int nrcopies;
  46 } t_simsystem;
  47
  48 extern void stupid_fill(t_block *grp, int maxf);
  49
  50 extern real check_mol(t_atoms *atoms);
  51 /* Check mass and charge */
  52
  53 extern void preprocess(char *infile,
  54                        char *outfile,
  55                        char *cpp,
  56                        char *define,
  57                        char *include);
  58
  59 extern char **do_top(bool         bVerbose,
  60                      char         *topfile,
  61                      char         *topppfile,
  62                      t_gromppopts *opts,
  63                      t_symtab     *symtab,
  64                      t_params     plist[],
  65                      t_atomtype   *atype,
  66                      int          *nrmols,
  67                      t_molinfo    **molinfo,
  68                      t_inputrec   *ir,
  69                      int          *nsim,
  70                      t_simsystem  **sims);
  71
  72 #endif  /* _topio_h */