include/dummies.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
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  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  * Grunge ROck MAChoS
  31  */
  32
  33 #ifndef _dummies_h
  34 #define _dummies_h
  35
  36
  37 #ifdef HAVE_CONFIG_H
  38 #include <config.h>
  39 #endif
  40
  41 #include <stdio.h>
  42 #include "typedefs.h"
  43
  44 typedef struct {
  45   int nprevdum; /* how many dummy particles are nonlocal */
  46   int nnextdum;
  47   int *idxprevdum; /* index of nonlocal dummy particles */
  48   int *idxnextdum;
  49   int nprevconstr; /* how many constr. atoms are nonlocal */
  50   int nnextconstr;
  51   int *idxprevconstr; /* indices of nonlocal constructing atoms */
  52   int *idxnextconstr;
  53 } t_comm_dummies;
  54
  55 extern void construct_dummies(FILE *log,rvec x[],t_nrnb *nrnb,
  56                               real dt,rvec v[],t_idef *idef,
  57                               t_graph *graph,t_commrec *cr,
  58                               matrix box,t_comm_dummies *dummycomm);
  59 /* Create positions of dummy atoms based on surrounding atoms.
  60  */
  61
  62 extern void spread_dummy_f(FILE *log,rvec x[],rvec f[],
  63                            t_nrnb *nrnb,t_idef *idef,
  64                            t_comm_dummies *dummycomm,t_commrec *cr);
  65 /* Spread the force operating on the dummy atoms on the surrounding atoms.
  66  */
  67
  68 #endif
  69