2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2010, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
47 /* the block structure points into an array (usually of atom_ids).
48 It is a list of starting indices for objects of consecutive ids, such
50 For example, if this block denotes molecules, then the first molecule
51 ranges from index[0] to index[1]-1 in the atom list.
53 This makes the mapping from atoms to molecules O(Nmolecules) instead
54 of O(Natoms) in size. */
56 int nr; /* The number of blocks */
57 atom_id *index; /* Array of indices (dim: nr+1) */
58 int nalloc_index; /* The allocation size for index */
62 int nr; /* The number of blocks */
63 atom_id *index; /* Array of indices in a (dim: nr+1) */
64 int nra; /* The number of atoms */
65 atom_id *a; /* Array of atom numbers in each group */
67 /* Block i (0<=i<nr) runs from */
68 /* index[i] to index[i+1]-1. There will */
69 /* allways be an extra entry in index */
70 /* to terminate the table */
71 int nalloc_index; /* The allocation size for index */
72 int nalloc_a; /* The allocation size for a */