include/types/block.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 -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * GRoups of Organic Molecules in ACtion for Science
  34  */
  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 typedef struct {
  40   int nr;                       /* The number of blocks                 */
  41   atom_id *index;               /* Array of indices (dim: nr+1)         */
  42   int nalloc_index;             /* The allocation size for index        */
  43 } t_block;
  44
  45 typedef struct {
  46   int nr;                       /* The number of blocks                 */
  47   atom_id *index;               /* Array of indices in a (dim: nr+1)    */
  48   int nra;                      /* The number of atoms                  */
  49   atom_id *a;                   /* Array of atom numbers in each group  */
  50                                 /* (dim: nra)                           */
  51                                 /* Block i (0<=i<nr) runs from          */
  52                                 /* index[i] to index[i+1]-1. There will */
  53                                 /* allways be an extra entry in index   */
  54                                 /* to terminate the table               */
  55   int nalloc_index;             /* The allocation size for index        */
  56   int nalloc_a;                 /* The allocation size for a            */
  57 } t_blocka;