include/superb.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
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  34  */
  35
  36 #ifndef _superb_h
  37 #define _superb_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "sysstuff.h"
  44 #include "typedefs.h"
  45
  46 #ifdef __cplusplus
  47 extern "C" {
  48 #endif
  49
  50 typedef struct {
  51   t_block *grps;        /* The group members                    */
  52   char    **name;       /* The group names                      */
  53   int     *nrdf;        /* Nr of degrees of freedom in a group  */
  54   real    *temp;        /* Coupling temperature per group       */
  55   rvec    *acc;         /* Acceleration per group               */
  56   tensor  *ekin;        /* Array of energy tensors...           */
  57   rvec    *u;           /* Mean velocities of home particles    */
  58   atom_id *invgrp;      /* Group number for each atom           */
  59 } t_superblock;
  60
  61 extern t_superblock *init_grps(FILE *log,int left,int right,int nodeid,int nnodes,
  62                                char *gfile,bool bMaster);
  63 /* Read a superblock structure from gfile. Do communication if
  64  * necessary.
  65  */
  66
  67 #ifdef __cplusplus
  68 }
  69 #endif
  70
  71 #endif  /* _superb_h */