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/*
*
* 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 _tgroup_h
#define _tgroup_h
#include "typedefs.h"
#include "network.h"
#ifdef __cplusplus
extern "C" {
#endif
void init_ekindata(FILE *log,gmx_mtop_t *mtop,t_grpopts *opts,
gmx_ekindata_t *ekind);
/* Allocate memory and set the grpnr array. */
void done_ekindata(gmx_ekindata_t *ekind);
/* Free the memory */
void accumulate_u(t_commrec *cr,t_grpopts *opts,
gmx_ekindata_t *ekind);
/*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.
*/
real sum_ekin(t_grpopts *opts,gmx_ekindata_t *ekind, real *dekindlambda,
gmx_bool bEkinFullStep,gmx_bool bSaveEkinOld, gmx_bool bScaleEkin);
/* Sum the group ekins into total ekin and calc temp per group,
* return total temperature.
*/
void update_ekindata(int start,int homenr,gmx_ekindata_t *ekind,
t_grpopts *opts,rvec v[],t_mdatoms *md,real lambda);
/* Do the update of group velocities (if bNEMD) and
* (partial) group ekin.
*/
#ifdef __cplusplus
}
#endif
#endif /* _tgroup_h */
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