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
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
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
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
[],
69 /* Calculate the distance restraint forces, return the potential */