2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
37 #ifndef GMX_GMXLIB_DISRE_H
38 #define GMX_GMXLIB_DISRE_H
42 #include "gromacs/topology/ifunc.h"
43 #include "gromacs/utility/basedefinitions.h"
58 void init_disres(FILE *fplog
, const struct gmx_mtop_t
*mtop
,
59 t_inputrec
*ir
, const struct t_commrec
*cr
,
60 t_fcdata
*fcd
, t_state
*state
, gmx_bool bIsREMD
);
61 /* Initiate *fcd data, must be called once, nbonds is the number
62 * of iatoms in the ilist of the idef struct.
63 * When time averaging is used, the history is initialized in state,
64 * unless it was read before from a checkpoint file.
65 * The implementation of distance restraints with -multi
66 * must differ according to whether REMD is active.
69 void calc_disres_R_6(int nfa
, const t_iatom
*fa
, const t_iparams ip
[],
70 const rvec
*x
, const struct t_pbc
*pbc
,
71 t_fcdata
*fcd
, history_t
*hist
);
72 /* Calculates r and r^-3 (inst. and time averaged) for all pairs
73 * and the ensemble averaged r^-6 (inst. and time averaged) for all restraints
77 /* Calculate the distance restraint forces, return the potential */
79 void update_disres_history(t_fcdata
*fcd
, history_t
*hist
);
80 /* Copy the new time averages that have been calculated in calc_disres_R_6 */