src/gmxlib/invblock.c

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  38 /* This file is completely threadsafe - keep it that way! */
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "typedefs.h"
  44 #include "smalloc.h"
  45 #include "invblock.h"
  46 #include "gmx_fatal.h"
  47
  48 atom_id *make_invblock(const t_block *block,int nr)
  49 {
  50   int i,j;
  51   atom_id *invblock;
  52
  53   snew(invblock,nr+1);
  54   /* Mark unused numbers */
  55   for (i=0; i<=nr; i++)
  56     invblock[i]=NO_ATID;
  57   for (i=0; (i<block->nr); i++)
  58     for (j=block->index[i]; (j<block->index[i+1]); j++)
  59       if (invblock[j] == NO_ATID)
  60         invblock[j]=i;
  61       else
  62         gmx_fatal(FARGS,"Double entries in block structure. Item %d is in blocks %d and %d\n"
  63                   " Cannot make an unambiguous inverse block.",
  64                   j,i,invblock[j]);
  65   return invblock;
  66 }
  67
  68 atom_id *make_invblocka(const t_blocka *block,int nr)
  69 {
  70   int i,j;
  71   atom_id *invblock;
  72
  73   snew(invblock,nr+1);
  74   /* Mark unused numbers */
  75   for (i=0; i<=nr; i++)
  76     invblock[i]=NO_ATID;
  77   for (i=0; (i<block->nr); i++)
  78     for (j=block->index[i]; (j<block->index[i+1]); j++)
  79       if (invblock[block->a[j]] == NO_ATID)
  80         invblock[block->a[j]]=i;
  81       else
  82         gmx_fatal(FARGS,"Double entries in block structure. Item %d is in blocks %d and %d\n"
  83                   " Cannot make an unambiguous inverse block.",
  84                   j,i,invblock[block->a[j]]);
  85   return invblock;
  86 }
  87