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/*
* $Id$
*
* This source code is part of
*
* G R O M A C S
*
* GROningen MAchine for Chemical Simulations
*
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, 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:
* Gromacs Runs On Most of All Computer Systems
*/
#ifndef _edsam_h
#define _edsam_h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
extern void do_edsam(t_inputrec *ir,int step,t_mdatoms *md,
t_commrec *cr,rvec xs[],rvec v[],matrix box,gmx_edsam_t ed);
/* Essential dynamics constraints, called from constrain() */
extern gmx_edsam_t ed_open(int nfile,t_filenm fnm[],t_commrec *cr);
/* Sets the ED input/output filenames, opens output (.edo) file */
extern void init_edsam(gmx_mtop_t *mtop,t_inputrec *ir,t_commrec *cr,
gmx_edsam_t ed, rvec x[], matrix box);
/* Init routine for ED and flooding. Calls init_edi in a loop for every .edi-cycle
* contained in the input file, creates a NULL terminated list of t_edpar structures */
extern void dd_make_local_ed_indices(gmx_domdec_t *dd, gmx_edsam_t ed,t_mdatoms *md);
/* Make a selection of the home atoms for the ED groups.
* Should be called at every domain decomposition. */
extern void do_flood(FILE *log, t_commrec *cr, rvec x[],rvec force[], gmx_edsam_t ed, matrix box, int step);
/* Flooding - called from do_force() */
#endif /* _edsam_h */
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