include/disre.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  * Good ROcking Metal Altar for Chronical Sinners
  28  */
  29
  30 #ifndef _disre_h
  31 #define _disre_h
  32
  33 static char *SRCID_disre_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) disre.h 1.13 2/2/97"
  37 #endif /* HAVE_IDENT */
  38
  39 #ifdef CPLUSPLUS
  40 extern "C" {
  41 #endif
  42
  43 #include "sysstuff.h"
  44 #include "typedefs.h"
  45
  46 void init_disres(FILE *log,int nbonds,t_inputrec *ir);
  47 /* Initiate local variables, must be called once, nbonds is the number
  48  * of iatoms in the ilist of the idef struct
  49  */
  50
  51 extern real ta_disres(int nbonds,t_iatom fa[],t_iparams *fp,
  52                       rvec x[],rvec f[],t_forcerec *fr,t_graph *g,
  53                       matrix box,real lambda,real *dvdlambda,
  54                       t_mdatoms *md,int ngrp,real egnb[],real egcoul[]);
  55 /* Do the actual calculation */
  56
  57 extern t_drblock *get_drblock(void);
  58
  59 #ifdef CPLUSPLUS
  60 }
  61 #endif
  62
  63 #endif  /* _disre_h */