src/tools/calcpot.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  * Great Red Oystrich Makes All Chemists Sane
  28  */
  29 static char *SRCID_calcpot_h = "$Id$";
  30
  31
  32 extern void init_calcpot(int nfile,t_filenm fnm[],t_topology *top,
  33                          rvec **x,t_parm *parm,t_commrec *cr,
  34                          t_graph **graph,t_mdatoms **mdatoms,
  35                          t_nsborder *nsb,t_groups *grps,
  36                          t_forcerec **fr,real **coulomb,
  37                          matrix box);
  38
  39 extern void calc_pot(FILE *logf,t_nsborder *nsb,t_commrec *cr,t_groups *grps,
  40                      t_parm *parm,t_topology *top,rvec x[],t_forcerec *fr,
  41                      t_mdatoms *mdatoms,real coulomb[]);
  42
  43 extern void write_pdb_coul();
  44
  45 extern void delete_atom(t_topology *top,int inr);
  46 /* Delete an atom from a topology */
  47
  48 extern void replace_atom(t_topology *top,int inr,char *anm,char *resnm,
  49                          real q,real m,int type);
  50 /* Replace an atom in a topology by someting else */
  51