/*
 * $Id: tgroup.h,v 1.11 2003/11/17 21:50:43 spoel Exp $
 * 
 *                This source code is part of
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 *          GROningen MAchine for Chemical Simulations
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 *                        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.

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#ifndef _tgroup_h
#define _tgroup_h

#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include "typedefs.h"
#include "network.h"

extern void init_groups(FILE *log,t_mdatoms *md,
			t_grpopts *opts,t_groups *grps);
/* Allocate memory and set the grpnr array. */

extern void done_groups(t_groups *grps);
/* Free the memory */

extern void accumulate_u(t_commrec *cr,t_grpopts *opts,t_groups *grps);

/*extern void accumulate_ekin(t_commrec *cr,t_grpopts *opts,t_groups *grps);*/
/* Communicate subsystem - group velocities and subsystem ekin respectively
 * and sum them up. Return them in grps.
 */

extern real sum_ekin(t_grpopts *opts,t_groups *grps,tensor ekin,bool bTYZ);
/* Sum the group ekins into total ekin and calc temp per group,
 * return total temperature.
 */
extern void sum_epot(t_grpopts *opts,t_groups *grps,real epot[]);
/* Sum the epot from the group contributions */

extern void update_grps(int start,int homenr,t_groups *grps,
			t_grpopts *opts,rvec v[],t_mdatoms *md,bool bNEMD);
/* Do the update of group velocities (if bNEMD) and
 * (partial) group ekin.
 */

#endif	/* _tgroup_h */
