src/kernel/topcat.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 _topcat_h
  31 #define _topcat_h
  32
  33 static char *SRCID_topcat_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) topcat.h 1.23 9/30/97"
  37 #endif /* HAVE_IDENT */
  38
  39 #include "typedefs.h"
  40
  41 extern void topcat(t_molinfo *dest,int nsrc,t_molinfo src[],
  42                    int ntab,int *tab,int Nsim,t_simsystem Sims[],
  43                    bool bEnsemble);
  44 /* If ntab > 0, then molecules will be shuffled over processors
  45  * according to tab. If bEnsemble then distance restraints will
  46  * be added together for ensemble averiging.
  47  */
  48
  49 extern void mi2top(t_topology *dest,t_molinfo *src);
  50
  51 extern int *mk_shuffle_tab(int nmol,t_molinfo mol[],int nprocs,int *ntab,
  52                            int Nsim,t_simsystem Sims[],bool bVerbose);
  53 /* Make an array tab (return value) of length *ntab
  54  * which holds the molecule types
  55  * which must consecutively be added to the topology
  56  */
  57 #endif  /* _topcat_h */