/*
 * $Id: disre.h,v 1.12 2003/11/17 21:50:39 spoel Exp $
 * 
 *                This source code is part of
 * 
 *                 G   R   O   M   A   C   S
 * 
 *          GROningen MAchine for Chemical Simulations
 * 
 *                        VERSION 3.2.0
 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
 * Copyright (c) 2001-2004, The GROMACS development team,
 * check out http://www.gromacs.org for more information.

 * This program is free software; you can redistribute it and/or
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 * as published by the Free Software Foundation; either version 2
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 */

#ifndef _disre_h
#define _disre_h

#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#ifdef CPLUSPLUS
extern "C" {
#endif

#include "sysstuff.h"
#include "typedefs.h"

void init_disres(FILE *log,int nbonds,t_iatom forceatoms[],t_iparams ip[],
		 t_inputrec *ir,t_commrec *mcr,t_fcdata *fcd);
/* Initiate *fcd data, must be called once, nbonds is the number 
 * of iatoms in the ilist of the idef struct
 */

extern void calc_disres_R_6(t_commrec *mcr,
			    int nfa,t_iatom forceatoms[],t_iparams ip[],
			    rvec x[],t_fcdata *fcd);
/* Calculates r and r^-3 (inst. and time averaged) for all pairs
 * and the ensemble averaged r^-6 (inst. and time averaged) for all restraints
 */

extern real ta_disres(int nbonds,t_iatom fa[],t_iparams *fp,
		      rvec x[],rvec f[],t_forcerec *fr,t_graph *g,
		      matrix box,real lambda,real *dvdlambda,
		      t_mdatoms *md,int ngrp,real egnb[],real egcoul[],
		      t_fcdata *fcd);
/* Calculate the distance restraint forces, return the potential */

#ifdef CPLUSPLUS
}
#endif

#endif	/* _disre_h */
