include/tgroup.h

   1 /*
   2  * $Id$
   3  *
   4  *       This source code is part of
   5  *
   6  *        G   R   O   M   A   C   S
   7  *
   8  * GROningen MAchine for Chemical Simulations
   9  *
  10  *               VERSION 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  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)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Green Red Orange Magenta Azure Cyan Skyblue
  28  */
  29
  30 #ifndef _tgroup_h
  31 #define _tgroup_h
  32
  33 static char *SRCID_tgroup_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) tgroup.h 1.12 2/2/97"
  37 #endif /* HAVE_IDENT */
  38 #ifdef HAVE_IDENT
  39 #endif /* HAVE_IDENT */
  40
  41 #include "typedefs.h"
  42 #include "network.h"
  43
  44 extern void init_groups(FILE *log,t_mdatoms *md,
  45                         t_grpopts *opts,t_groups *grps);
  46 /* Allocate memory and set the grpnr array. */
  47
  48 extern void done_groups(t_groups *grps);
  49 /* Free the memory */
  50
  51 extern void accumulate_u(t_commrec *cr,t_grpopts *opts,t_groups *grps);
  52
  53 /*extern void accumulate_ekin(t_commrec *cr,t_grpopts *opts,t_groups *grps);*/
  54 /* Communicate subsystem - group velocities and subsystem ekin respectively
  55  * and sum them up. Return them in grps.
  56  */
  57
  58 extern real sum_ekin(t_grpopts *opts,t_groups *grps,tensor ekin,bool bTYZ);
  59 /* Sum the group ekins into total ekin and calc temp per group,
  60  * return total temperature.
  61  */
  62 extern void sum_epot(t_grpopts *opts,t_groups *grps,real epot[]);
  63 /* Sum the epot from the group contributions */
  64
  65 extern void update_grps(int start,int homenr,t_groups *grps,
  66                         t_grpopts *opts,rvec v[],t_mdatoms *md);
  67 /* Do the update of group velocities and
  68  * (partial) group ekin.
  69  */
  70
  71 #endif  /* _tgroup_h */