src/gromacs/topology/invblock.cpp

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  37 /* This file is completely threadsafe - keep it that way! */
  38 #include "gmxpre.h"
  39
  40 #include "invblock.h"
  41
  42 #include "gromacs/topology/block.h"
  43 #include "gromacs/utility/fatalerror.h"
  44 #include "gromacs/utility/smalloc.h"
  45
  46 int *make_invblock(const t_block *block, int nr)
  47 {
  48     int      i, j;
  49     int     *invblock;
  50
  51     snew(invblock, nr+1);
  52     /* Mark unused numbers */
  53     for (i = 0; i <= nr; i++)
  54     {
  55         invblock[i] = -1;
  56     }
  57     for (i = 0; (i < block->nr); i++)
  58     {
  59         for (j = block->index[i]; (j < block->index[i+1]); j++)
  60         {
  61             if (invblock[j] == -1)
  62             {
  63                 invblock[j] = i;
  64             }
  65             else
  66             {
  67                 gmx_fatal(FARGS, "Double entries in block structure. Item %d is in blocks %d and %d\n"
  68                           " Cannot make an unambiguous inverse block.",
  69                           j, i, invblock[j]);
  70             }
  71         }
  72     }
  73     return invblock;
  74 }
  75
  76 int *make_invblocka(const t_blocka *block, int nr)
  77 {
  78     int      i, j;
  79     int     *invblock;
  80
  81     snew(invblock, nr+1);
  82     /* Mark unused numbers */
  83     for (i = 0; i <= nr; i++)
  84     {
  85         invblock[i] = -1;
  86     }
  87     for (i = 0; (i < block->nr); i++)
  88     {
  89         for (j = block->index[i]; (j < block->index[i+1]); j++)
  90         {
  91             if (invblock[block->a[j]] == -1)
  92             {
  93                 invblock[block->a[j]] = i;
  94             }
  95             else
  96             {
  97                 gmx_fatal(FARGS, "Double entries in block structure. Item %d is in blocks %d and %d\n"
  98                           " Cannot make an unambiguous inverse block.",
  99                           j, i, invblock[block->a[j]]);
 100             }
 101         }
 102     }
 103     return invblock;
 104 }