src/gmxlib/invblock.c

   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  * GROningen Mixture of Alchemy and Childrens' Stories
  34  */
  35 /* This file is completely threadsafe - keep it that way! */
  36 #ifdef HAVE_CONFIG_H
  37 #include <config.h>
  38 #endif
  39
  40 #include "typedefs.h"
  41 #include "smalloc.h"
  42 #include "invblock.h"
  43 #include "gmx_fatal.h"
  44
  45 atom_id *make_invblock(const t_block *block,int nr)
  46 {
  47   int i,j;
  48   atom_id *invblock;
  49
  50   snew(invblock,nr+1);
  51   /* Mark unused numbers */
  52   for (i=0; i<=nr; i++)
  53     invblock[i]=NO_ATID;
  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)
  57         invblock[j]=i;
  58       else
  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.",
  61                   j,i,invblock[j]);
  62   return invblock;
  63 }
  64
  65 atom_id *make_invblocka(const t_blocka *block,int nr)
  66 {
  67   int i,j;
  68   atom_id *invblock;
  69
  70   snew(invblock,nr+1);
  71   /* Mark unused numbers */
  72   for (i=0; i<=nr; i++)
  73     invblock[i]=NO_ATID;
  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;
  78       else
  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]]);
  82   return invblock;
  83 }
  84