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/*
* $Id$
*
* This source code is part of
*
* G R O M A C S
*
* GROningen MAchine for Chemical Simulations
*
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2008, The GROMACS development team,
* check out http://www.gromacs.org for more information.
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
*
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to 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 www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
*
* For more info, check our website at http://www.gromacs.org
*
* And Hey:
* Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
*/
#ifdef HAVE_CONFIG_H
#include<config.h>
#endif
#include "typedefs.h"
/* Initialization function, also predicts the initial shell postions.
* If x!=NULL, the shells are predict for the global coordinates x.
*/
extern gmx_shellfc_t init_shell_flexcon(FILE *log,
gmx_mtop_t *mtop,int nflexcon,
rvec *x);
/* Get the local shell with domain decomposition */
extern void make_local_shells(t_commrec *cr,t_mdatoms *md,
gmx_shellfc_t shfc);
/* Optimize shell positions */
extern int relax_shell_flexcon(FILE *log,t_commrec *cr,bool bVerbose,
int mdstep,t_inputrec *inputrec,
bool bDoNS,bool bStopCM,
gmx_localtop_t *top,gmx_constr_t constr,
gmx_enerdata_t *enerd,t_fcdata *fcd,
t_state *state,rvec f[],
rvec buf[],tensor force_vir,
t_mdatoms *md,
t_nrnb *nrnb,gmx_wallcycle_t wcycle,
t_graph *graph,
gmx_groups_t *groups,
gmx_shellfc_t shfc,
t_forcerec *fr,
real t,rvec mu_tot,
int natoms,bool *bConverged,
gmx_vsite_t *vsite,
FILE *fp_field);
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