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
47 extern void init_groups(FILE *log
,t_mdatoms
*md
,
48 t_grpopts
*opts
,t_groups
*grps
);
49 /* Allocate memory and set the grpnr array. */
51 extern void done_groups(t_groups
*grps
);
54 extern void accumulate_u(t_commrec
*cr
,t_grpopts
*opts
,t_groups
*grps
);
56 /*extern void accumulate_ekin(t_commrec *cr,t_grpopts *opts,t_groups *grps);*/
57 /* Communicate subsystem - group velocities and subsystem ekin respectively
58 * and sum them up. Return them in grps.
61 extern real
sum_ekin(t_grpopts
*opts
,t_groups
*grps
,tensor ekin
,bool bTYZ
);
62 /* Sum the group ekins into total ekin and calc temp per group,
63 * return total temperature.
65 extern void sum_epot(t_grpopts
*opts
,t_groups
*grps
,real epot
[]);
66 /* Sum the epot from the group contributions */
68 extern void update_grps(int start
,int homenr
,t_groups
*grps
,
69 t_grpopts
*opts
,rvec v
[],t_mdatoms
*md
,bool bNEMD
);
70 /* Do the update of group velocities (if bNEMD) and
71 * (partial) group ekin.
74 #endif /* _tgroup_h */