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 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  * Gromacs Runs One Microsecond At Cannonball Speeds
  31  */
  32
  33 #ifndef _topio_h
  34 #define _topio_h
  35
  36 static char *SRCID_topio_h = "$Id$";
  37 #ifdef HAVE_IDENT
  38 #ident  "@(#) topio.h 1.46 9/30/97"
  39 #endif /* HAVE_IDENT */
  40
  41 #include "typedefs.h"
  42 #include "readir.h"
  43 #include "grompp.h"
  44
  45 typedef struct {
  46   int whichmol;
  47   int nrcopies;
  48 } t_simsystem;
  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 */