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37 /* This file is completely threadsafe - keep it that way! */
40 #include "gromacs/topology/invblock.h"
42 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/topology/block.h"
45 #include "gromacs/utility/fatalerror.h"
46 #include "gromacs/utility/smalloc.h"
48 atom_id *make_invblock(const t_block *block, int nr)
54 /* Mark unused numbers */
55 for (i = 0; i <= nr; i++)
57 invblock[i] = NO_ATID;
59 for (i = 0; (i < block->nr); i++)
61 for (j = block->index[i]; (j < block->index[i+1]); j++)
63 if (invblock[j] == NO_ATID)
69 gmx_fatal(FARGS, "Double entries in block structure. Item %d is in blocks %d and %d\n"
70 " Cannot make an unambiguous inverse block.",
78 atom_id *make_invblocka(const t_blocka *block, int nr)
84 /* Mark unused numbers */
85 for (i = 0; i <= nr; i++)
87 invblock[i] = NO_ATID;
89 for (i = 0; (i < block->nr); i++)
91 for (j = block->index[i]; (j < block->index[i+1]); j++)
93 if (invblock[block->a[j]] == NO_ATID)
95 invblock[block->a[j]] = i;
99 gmx_fatal(FARGS, "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]]);