4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
12 * Copyright (c) 1991-1999
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
17 * GROMACS: A message-passing parallel molecular dynamics implementation
18 * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
19 * Comp. Phys. Comm. 91, 43-56 (1995)
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22 * http://md.chem.rug.nl/~gmx
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33 static char *SRCID_tgroup_h = "$Id$";
40 #ident "@(#) tgroup.h 1.12 2/2/97"
41 #endif /* HAVE_IDENT */
43 #endif /* HAVE_IDENT */
48 extern void init_groups(FILE *log,t_mdatoms *md,
49 t_grpopts *opts,t_groups *grps);
50 /* Allocate memory and set the grpnr array. */
52 extern void done_groups(t_groups *grps);
55 extern void accumulate_u(t_commrec *cr,t_grpopts *opts,t_groups *grps);
57 /*extern void accumulate_ekin(t_commrec *cr,t_grpopts *opts,t_groups *grps);*/
58 /* Communicate subsystem - group velocities and subsystem ekin respectively
59 * and sum them up. Return them in grps.
62 extern real sum_ekin(t_grpopts *opts,t_groups *grps,tensor ekin,bool bTYZ);
63 /* Sum the group ekins into total ekin and calc temp per group,
64 * return total temperature.
66 extern void sum_epot(t_grpopts *opts,t_groups *grps,real epot[]);
67 /* Sum the epot from the group contributions */
69 extern void update_grps(int start,int homenr,t_groups *grps,
70 t_grpopts *opts,rvec v[],t_mdatoms *md,bool bNEMD);
71 /* Do the update of group velocities (if bNEMD) and
72 * (partial) group ekin.
75 #endif /* _tgroup_h */