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 * check out http://www.gromacs.org for more information.
7 * Copyright (c) 2012, by the GROMACS development team, led by
8 * David van der Spoel, Berk Hess, Erik Lindahl, and including many
9 * others, as listed in the AUTHORS file in the top-level source
10 * directory and at http://www.gromacs.org.
12 * GROMACS is free software; you can redistribute it and/or
13 * modify it under the terms of the GNU Lesser General Public License
14 * as published by the Free Software Foundation; either version 2.1
15 * of the License, or (at your option) any later version.
17 * GROMACS is distributed in the hope that it will be useful,
18 * but WITHOUT ANY WARRANTY; without even the implied warranty of
19 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
20 * Lesser General Public License for more details.
22 * You should have received a copy of the GNU Lesser General Public
23 * License along with GROMACS; if not, see
24 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
25 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
27 * If you want to redistribute modifications to GROMACS, please
28 * consider that scientific software is very special. Version
29 * control is crucial - bugs must be traceable. We will be happy to
30 * consider code for inclusion in the official distribution, but
31 * derived work must not be called official GROMACS. Details are found
32 * in the README & COPYING files - if they are missing, get the
33 * official version at http://www.gromacs.org.
35 * To help us fund GROMACS development, we humbly ask that you cite
36 * the research papers on the package. Check out http://www.gromacs.org.
47 /*****************************************************************************
49 * Block sorting on coordinates *
51 *****************************************************************************/
53 static rvec *make_xblock(t_block *block,rvec x[])
62 for (j=0; j<DIM; j++) xblock[i][j]=0.0;
63 for (j=block->index[i]; j<(int)(block->index[i+1]); j++)
64 for (k=0; k<DIM; k++) xblock[i][k]+=x[j][k];
65 n=block->index[i+1]-block->index[i];
66 for (k=0; k<DIM; k++) xblock[i][k]/=n;
71 static rvec *xblock; /* just global to bcomp1, used in qsort */
73 static int bomp1(const void *p1,const void *p2)
80 if (xblock[i1][i]<xblock[i2][i]) return -1;
81 else if (xblock[i1][i]>xblock[i2][i]) return 1;
85 void sort_xblock(t_block *block,rvec x[],int renum[])
91 xblock=make_xblock(block,x);
92 for (i=0; i<nr; i++) invnum[i]=i;
93 qsort((void *)invnum,nr,(size_t)sizeof(invnum[0]),bomp1);
94 for (i=0; i<nr; i++) renum[invnum[i]]=i;
99 /*****************************************************************************
101 * Bond list sorting *
103 *****************************************************************************/
105 static int bcomp2(const void *p1,const void *p2)
109 if ((((atom_id *)p1)[0])!=(((atom_id *)p2)[0]))
110 done=((((atom_id *)p1)[0])-(((atom_id *)p2)[0]));
112 done=((((atom_id *)p1)[1])-(((atom_id *)p2)[1]));
114 printf("bcomp2: [%d,%d] with [%d,%d] result %d\n",
115 ((atom_id *)p1)[0],((atom_id *)p1)[1],
116 ((atom_id *)p2)[0],((atom_id *)p2)[1],done);
121 void sort_bond_list(t_bond bonds[],int nr)
123 qsort((void *)bonds,nr,(size_t)sizeof(bonds[0]),bcomp2);