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 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
  16  *
  17  * If you want to redistribute modifications, please consider that
  18  * scientific software is very special. Version control is crucial -
  19  * bugs must be traceable. We will be happy to consider code for
  20  * inclusion in the official distribution, but derived work must not
  21  * be called official GROMACS. Details are found in the README & COPYING
  22  * files - if they are missing, get the official version at www.gromacs.org.
  23  *
  24  * To help us fund GROMACS development, we humbly ask that you cite
  25  * the papers on the package - you can find them in the top README file.
  26  *
  27  * For more info, check our website at http://www.gromacs.org
  28  *
  29  * And Hey:
  30  * Getting the Right Output Means no Artefacts in Calculating Stuff
  31  */
  32
  33 #ifndef _superb_h
  34 #define _superb_h
  35
  36 static char *SRCID_superb_h = "$Id$";
  37 #ifdef HAVE_CONFIG_H
  38 #include <config.h>
  39 #endif
  40
  41 #ifdef HAVE_IDENT
  42 #ident  "@(#) superb.h 1.7 2/2/97"
  43 #endif /* HAVE_IDENT */
  44 #include <sysstuff.h>
  45 #include <typedefs.h>
  46
  47 typedef struct {
  48   t_block *grps;        /* The group members                    */
  49   char    **name;       /* The group names                      */
  50   int     *nrdf;        /* Nr of degrees of freedom in a group  */
  51   real    *temp;        /* Coupling temperature per group       */
  52   rvec    *acc;         /* Acceleration per group               */
  53   tensor  *ekin;        /* Array of energy tensors...           */
  54   rvec    *u;           /* Mean velocities of home particles    */
  55   atom_id *invgrp;      /* Group number for each atom           */
  56 } t_superblock;
  57
  58 extern t_superblock *init_grps(FILE *log,int left,int right,int nodeid,int nnodes,
  59                                char *gfile,bool bMaster);
  60 /* Read a superblock structure from gfile. Do communication if
  61  * necessary.
  62  */
  63
  64 #endif  /* _superb_h */