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37 /* This file is completely threadsafe - keep it that way! */
42 #include "gromacs/legacyheaders/types/simple.h"
43 #include "gromacs/topology/block.h"
44 #include "gromacs/utility/fatalerror.h"
45 #include "gromacs/utility/smalloc.h"
47 atom_id *make_invblock(const t_block *block, int nr)
53 /* Mark unused numbers */
54 for (i = 0; i <= nr; i++)
56 invblock[i] = NO_ATID;
58 for (i = 0; (i < block->nr); i++)
60 for (j = block->index[i]; (j < block->index[i+1]); j++)
62 if (invblock[j] == NO_ATID)
68 gmx_fatal(FARGS, "Double entries in block structure. Item %d is in blocks %d and %d\n"
69 " Cannot make an unambiguous inverse block.",
77 atom_id *make_invblocka(const t_blocka *block, int nr)
83 /* Mark unused numbers */
84 for (i = 0; i <= nr; i++)
86 invblock[i] = NO_ATID;
88 for (i = 0; (i < block->nr); i++)
90 for (j = block->index[i]; (j < block->index[i+1]); j++)
92 if (invblock[block->a[j]] == NO_ATID)
94 invblock[block->a[j]] = i;
98 gmx_fatal(FARGS, "Double entries in block structure. Item %d is in blocks %d and %d\n"
99 " Cannot make an unambiguous inverse block.",
100 j, i, invblock[block->a[j]]);