include/superb.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 _superb_h
  31 #define _superb_h
  32
  33 static char *SRCID_superb_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) superb.h 1.7 2/2/97"
  37 #endif /* HAVE_IDENT */
  38 #include <sysstuff.h>
  39 #include <typedefs.h>
  40
  41 typedef struct {
  42   t_block *grps;        /* The group members                    */
  43   char    **name;       /* The group names                      */
  44   int     *nrdf;        /* Nr of degrees of freedom in a group  */
  45   real    *temp;        /* Coupling temperature per group       */
  46   rvec    *acc;         /* Acceleration per group               */
  47   tensor  *ekin;        /* Array of energy tensors...           */
  48   rvec    *u;           /* Mean velocities of home particles    */
  49   atom_id *invgrp;      /* Group number for each atom           */
  50 } t_superblock;
  51
  52 extern t_superblock *init_grps(FILE *log,int left,int right,int pid,int nprocs,
  53                                char *gfile,bool bMaster);
  54 /* Read a superblock structure from gfile. Do communication if
  55  * necessary.
  56  */
  57
  58 #endif  /* _superb_h */