include/sim_util.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 _sim_util_h
  34 #define _sim_util_h
  35
  36 static char *SRCID_sim_util_h = "$Id$";
  37 #ifdef HAVE_CONFIG_H
  38 #include <config.h>
  39 #endif
  40
  41 #ifdef HAVE_IDENT
  42 #ident  "@(#) sim_util.h 1.20 2/2/97"
  43 #endif /* HAVE_IDENT */
  44
  45 #include "typedefs.h"
  46 #include "network.h"
  47 #include "nsb.h"
  48 #include "mshift.h"
  49 #include "force.h"
  50 #include "tgroup.h"
  51 #include "time.h"
  52
  53 void finish_run(FILE *log,t_commrec *cr,char *confout, t_nsborder *nsb,
  54                 t_topology *top, t_parm *parm,t_nrnb nrnb[],double nodetime,
  55                 double realtime,int step,bool bWriteStat);
  56
  57
  58 void calc_dispcorr(FILE *log,int eDispCorr,t_forcerec *fr,int natoms,
  59                    matrix box,tensor pres,tensor virial,real ener[]);
  60
  61 #endif  /* _sim_util_h */
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