include/types/graph.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 #include "gmx_fatal.h"
  40
  41 #ifdef __cplusplus
  42 extern "C" {
  43 #endif
  44
  45
  46 typedef enum { egcolWhite, egcolGrey, egcolBlack, egcolNR } egCol;
  47
  48 typedef struct {
  49   int      nnodes;      /* The number of nodes                          */
  50   int      nbound;      /* The number of nodes with edges               */
  51   int      start;       /* The first atom in this graph                 */
  52   int      end;         /* The last atom in this graph                  */
  53   int      *nedge;      /* For each node the number of edges            */
  54   atom_id  **edge;      /* For each node, the actual edges (bidirect.)  */
  55   bool     bScrewPBC;   /* Screw boundary conditions                    */
  56   ivec     *ishift;     /* Shift for each particle                      */
  57   int      negc;
  58   egCol   *egc;         /* color of each node */
  59 } t_graph;
  60
  61
  62 #define SHIFT_IVEC(g,i) ((g)->ishift[(i)-(g)->start])
  63
  64 #ifdef __cplusplus
  65 }
  66 #endif
  67