4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
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.
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.
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.
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.
31 * For more info, check our website at http://www.gromacs.org
34 * Gromacs Runs On Most of All Computer Systems
47 void init_disres(FILE *fplog,const gmx_mtop_t *mtop,
48 t_inputrec *ir,const t_commrec *cr,gmx_bool bPartDecomp,
49 t_fcdata *fcd,t_state *state);
50 /* Initiate *fcd data, must be called once, nbonds is the number
51 * of iatoms in the ilist of the idef struct.
52 * When time averaging is used, the history is initialized in state,
53 * unless it was read before from a checkpoint file.
56 void calc_disres_R_6(const gmx_multisim_t *ms,
57 int nfa,const t_iatom *fa,const t_iparams ip[],
58 const rvec *x,const t_pbc *pbc,
59 t_fcdata *fcd,history_t *hist);
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
65 /* Calculate the distance restraint forces, return the potential */
67 void update_disres_history(t_fcdata *fcd,history_t *hist);
68 /* Copy the new time averages that have been calculated in calc_disres_R_6 */