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 3.2.0
  11  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  12  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  13  * Copyright (c) 2001-2004, The GROMACS development team,
  14  * check out http://www.gromacs.org for more information.
  15
  16  * This program is free software; you can redistribute it and/or
  17  * modify it under the terms of the GNU General Public License
  18  * as published by the Free Software Foundation; either version 2
  19  * of the License, or (at your option) any later version.
  20  *
  21  * If you want to redistribute modifications, please consider that
  22  * scientific software is very special. Version control is crucial -
  23  * bugs must be traceable. We will be happy to consider code for
  24  * inclusion in the official distribution, but derived work must not
  25  * be called official GROMACS. Details are found in the README & COPYING
  26  * files - if they are missing, get the official version at www.gromacs.org.
  27  *
  28  * To help us fund GROMACS development, we humbly ask that you cite
  29  * the papers on the package - you can find them in the top README file.
  30  *
  31  * For more info, check our website at http://www.gromacs.org
  32  *
  33  * And Hey:
  34  * Gromacs Runs On Most of All Computer Systems
  35  */
  36
  37 #ifndef _disre_h
  38 #define _disre_h
  39
  40 #ifdef HAVE_CONFIG_H
  41 #include <config.h>
  42 #endif
  43
  44 #ifdef CPLUSPLUS
  45 extern "C" {
  46 #endif
  47
  48 #include "sysstuff.h"
  49 #include "typedefs.h"
  50
  51 void init_disres(FILE *log,int nbonds,t_iatom forceatoms[],t_iparams ip[],
  52                  t_inputrec *ir,t_commrec *mcr,t_fcdata *fcd);
  53 /* Initiate *fcd data, must be called once, nbonds is the number
  54  * of iatoms in the ilist of the idef struct
  55  */
  56
  57 extern void calc_disres_R_6(t_commrec *mcr,
  58                             int nfa,t_iatom forceatoms[],t_iparams ip[],
  59                             rvec x[],t_fcdata *fcd);
  60 /* Calculates r and r^-3 (inst. and time averaged) for all pairs
  61  * and the ensemble averaged r^-6 (inst. and time averaged) for all restraints
  62  */
  63
  64 extern real ta_disres(int nbonds,t_iatom fa[],t_iparams *fp,
  65                       rvec x[],rvec f[],t_forcerec *fr,t_graph *g,
  66                       matrix box,real lambda,real *dvdlambda,
  67                       t_mdatoms *md,int ngrp,real egnb[],real egcoul[],
  68                       t_fcdata *fcd);
  69 /* Calculate the distance restraint forces, return the potential */
  70
  71 #ifdef CPLUSPLUS
  72 }
  73 #endif
  74
  75 #endif  /* _disre_h */