src/kernel/dum_parm.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 _dum_parm_h
  31 #define _dum_parm_h
  32
  33 static char *SRCID_dum_parm_h = "$Id$";
  34
  35 #include "typedefs.h"
  36 #include "grompp.h"
  37
  38 extern int set_dummies(bool bVerbose, t_atoms *atoms,  t_atomtype atype,
  39                        t_params plist[]);
  40 /* set parameters for dummy atoms, return number of dummies */
  41
  42 extern void set_dummies_ptype(bool bVerbose, t_idef *idef, t_atoms *atoms);
  43 /* set ptype to Dummy for dummy atoms */
  44
  45 extern void clean_dum_bondeds(t_params *ps, int natoms, bool bRmDumBds);
  46 /* remove all bonded interaction (bonds, angles and diherals) that
  47    have become obsolete due to dummy atom constructions */
  48
  49 #endif  /* _dum_parm_h */