3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
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.
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.
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.
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.
30 * For more info, check our website at http://www.gromacs.org
33 * GROningen Mixture of Alchemy and Childrens' Stories
35 /* This file is completely threadsafe - keep it that way! */
43 #include "gmx_fatal.h"
45 atom_id *make_invblock(const t_block *block,int nr)
51 /* Mark unused numbers */
54 for (i=0; (i<block->nr); i++)
55 for (j=block->index[i]; (j<block->index[i+1]); j++)
56 if (invblock[j] == NO_ATID)
59 gmx_fatal(FARGS,"Double entries in block structure. Item %d is in blocks %d and %d\n"
60 " Cannot make an unambiguous inverse block.",
65 atom_id *make_invblocka(const t_blocka *block,int nr)
71 /* Mark unused numbers */
74 for (i=0; (i<block->nr); i++)
75 for (j=block->index[i]; (j<block->index[i+1]); j++)
76 if (invblock[block->a[j]] == NO_ATID)
77 invblock[block->a[j]]=i;
79 gmx_fatal(FARGS,"Double entries in block structure. Item %d is in blocks %d and %d\n"
80 " Cannot make an unambiguous inverse block.",
81 j,i,invblock[block->a[j]]);