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/*
 * This file is part of the GROMACS molecular simulation package.
 *
 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
 * Copyright (c) 2001-2004, The GROMACS development team.
 * Copyright (c) 2013,2014, by the GROMACS development team, led by
 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
 * and including many others, as listed in the AUTHORS file in the
 * top-level source directory and at http://www.gromacs.org.
 *
 * GROMACS is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 *
 * GROMACS is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
 * Lesser General Public License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public
 * License along with GROMACS; if not, see
 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
 *
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 * consider that scientific software is very special. Version
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 * consider code for inclusion in the official distribution, but
 * derived work must not be called official GROMACS. Details are found
 * in the README & COPYING files - if they are missing, get the
 * official version at http://www.gromacs.org.
 *
 * To help us fund GROMACS development, we humbly ask that you cite
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 */

#ifndef _disre_h
#define _disre_h

#include <stdio.h>

#include "gromacs/legacyheaders/typedefs.h"

#ifdef __cplusplus
extern "C" {
#endif

struct t_pbc;

void init_disres(FILE *fplog, const gmx_mtop_t *mtop,
                 t_inputrec *ir, const t_commrec *cr,
                 t_fcdata *fcd, t_state *state, gmx_bool bIsREMD);
/* Initiate *fcd data, must be called once, nbonds is the number
 * of iatoms in the ilist of the idef struct.
 * When time averaging is used, the history is initialized in state,
 * unless it was read before from a checkpoint file.
 * The implementation of distance restraints with -multi
 * must differ according to whether REMD is active.
 */

void calc_disres_R_6(int nfa, const t_iatom *fa, const t_iparams ip[],
                     const rvec *x, const struct t_pbc *pbc,
                     t_fcdata *fcd, history_t *hist);
/* 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
 */

t_ifunc ta_disres;
/* Calculate the distance restraint forces, return the potential */

void update_disres_history(t_fcdata *fcd, history_t *hist);
/* Copy the new time averages that have been calculated in calc_disres_R_6 */

#ifdef __cplusplus
}
#endif

#endif  /* _disre_h */