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,
  68                           "Double entries in block structure. Item %d is in blocks %d and %d\n"
  69                           " Cannot make an unambiguous inverse block.",
  70                           j, i, invblock[j]);
  71             }
  72         }
  73     }
  74     return invblock;
  75 }
  76
  77 int* make_invblocka(const t_blocka* block, int nr)
  78 {
  79     int  i, j;
  80     int* invblock;
  81
  82     snew(invblock, nr + 1);
  83     /* Mark unused numbers */
  84     for (i = 0; i <= nr; i++)
  85     {
  86         invblock[i] = -1;
  87     }
  88     for (i = 0; (i < block->nr); i++)
  89     {
  90         for (j = block->index[i]; (j < block->index[i + 1]); j++)
  91         {
  92             if (invblock[block->a[j]] == -1)
  93             {
  94                 invblock[block->a[j]] = i;
  95             }
  96             else
  97             {
  98                 gmx_fatal(FARGS,
  99                           "Double entries in block structure. Item %d is in blocks %d and %d\n"
 100                           " Cannot make an unambiguous inverse block.",
 101                           j, i, invblock[block->a[j]]);
 102             }
 103         }
 104     }
 105     return invblock;
 106 }