diff options
| -rw-r--r-- | libcrystfel/src/symmetry.c | 12 | ||||
| -rw-r--r-- | src/ambigator.c | 10 | ||||
| -rw-r--r-- | tests/ambi_check.c | 34 |
3 files changed, 34 insertions, 22 deletions
diff --git a/libcrystfel/src/symmetry.c b/libcrystfel/src/symmetry.c index 47ba088b..67298ec1 100644 --- a/libcrystfel/src/symmetry.c +++ b/libcrystfel/src/symmetry.c @@ -1511,6 +1511,7 @@ SymOpList *get_ambiguities(const SymOpList *source, const SymOpList *target) SymOpList *tgt_reordered; SymOpMask *used; char *name; + int have_identity = 0; n_src = num_ops(source); n_tgt = num_ops(target); @@ -1569,7 +1570,16 @@ SymOpList *get_ambiguities(const SymOpList *source, const SymOpList *target) free_symoplist(src_reordered); return NULL; } - add_symop(twins, intmat_copy(src_reordered->ops[i])); + if ( !intmat_is_identity(src_reordered->ops[i]) ) { + add_symop(twins, intmat_copy(src_reordered->ops[i])); + } else { + have_identity = 1; + } + + } + + if ( !have_identity ) { + ERROR("WARNING: Identity not found during left coset decomp\n"); } free_symopmask(used); diff --git a/src/ambigator.c b/src/ambigator.c index 7e1726fd..70dcb631 100644 --- a/src/ambigator.c +++ b/src/ambigator.c @@ -130,7 +130,7 @@ static struct flist *asymm_and_merge(RefList *in, const SymOpList *sym, signed int hr, kr, lr; signed int hra, kra, lra; - get_equiv(amb, NULL, 1, ha, ka, la, &hr, &kr, &lr); + get_equiv(amb, NULL, 0, ha, ka, la, &hr, &kr, &lr); get_asymm(sym, hr, kr, lr, &hra, &kra, &lra); /* Skip twin-proof reflections */ @@ -201,7 +201,7 @@ static struct flist *asymm_and_merge(RefList *in, const SymOpList *sym, Reflection *cr; get_indices(refl, &h, &k, &l); - get_equiv(amb, NULL, 1, h, k, l, &hr, &kr, &lr); + get_equiv(amb, NULL, 0, h, k, l, &hr, &kr, &lr); get_asymm(sym, hr, kr, lr, &hra, &kra, &lra); cr = add_refl(reidx, hra, kra, lra); @@ -641,7 +641,9 @@ static void reindex_reflections(FILE *fh, FILE *ofh, int assignment, /* See scanf() manual page about %n to see why <3 is used */ if ( (r < 3) && !first ) return; - get_equiv(amb, NULL, assignment, h, k, l, &h, &k, &l); + if ( assignment ) { + get_equiv(amb, NULL, 0, h, k, l, &h, &k, &l); + } fprintf(ofh, "%4i %4i %4i%s", h, k, l, line+n); @@ -874,7 +876,7 @@ int main(int argc, char *argv[]) } STATUS("Ambiguity operations:\n"); describe_symmetry(amb); - if ( num_equivs(amb, NULL) != 2 ) { + if ( num_equivs(amb, NULL) != 1 ) { ERROR("There must be only one ambiguity operator.\n"); ERROR("Try again with a different value for -w.\n"); return 1; diff --git a/tests/ambi_check.c b/tests/ambi_check.c index 287249eb..c25d006a 100644 --- a/tests/ambi_check.c +++ b/tests/ambi_check.c @@ -273,21 +273,21 @@ int main(int argc, char *argv[]) "6mm", NULL); /* Check some easy subgroups */ - check_subgroup("2/m", "m", 1, 1, 2, &fail); - check_subgroup("mmm", "mm2", 1, 1, 2, &fail); - check_subgroup("-4m2", "-4", 1, 1, 2, &fail); - check_subgroup("-42m", "-4", 1, 1, 2, &fail); - check_subgroup("-3m1_H", "-3_H", 1, 1, 2, &fail); - check_subgroup("-31m_H", "-3_H", 1, 1, 2, &fail); - check_subgroup("m-3m", "-43m", 1, 1, 2, &fail); - check_subgroup("m-3m", "m-3", 1, 1, 2, &fail); - check_subgroup("432", "23", 1, 1, 2, &fail); - check_subgroup("6/m", "-3_H", 1, 1, 2, &fail); - check_subgroup("4/m", "-4", 1, 1, 2, &fail); - check_subgroup("622", "321_H", 1, 1, 2, &fail); + check_subgroup("2/m", "m", 1, 1, 1, &fail); + check_subgroup("mmm", "mm2", 1, 1, 1, &fail); + check_subgroup("-4m2", "-4", 1, 1, 1, &fail); + check_subgroup("-42m", "-4", 1, 1, 1, &fail); + check_subgroup("-3m1_H", "-3_H", 1, 1, 1, &fail); + check_subgroup("-31m_H", "-3_H", 1, 1, 1, &fail); + check_subgroup("m-3m", "-43m", 1, 1, 1, &fail); + check_subgroup("m-3m", "m-3", 1, 1, 1, &fail); + check_subgroup("432", "23", 1, 1, 1, &fail); + check_subgroup("6/m", "-3_H", 1, 1, 1, &fail); + check_subgroup("4/m", "-4", 1, 1, 1, &fail); + check_subgroup("622", "321_H", 1, 1, 1, &fail); /* Tetartohedral */ - check_subgroup("6/mmm", "-3_H", 1, 1, 4, &fail); + check_subgroup("6/mmm", "-3_H", 1, 1, 3, &fail); /* Check some things that are valid subgroups, but no valid ambiguities * exist because inversions and mirrors are not allowed */ @@ -300,10 +300,10 @@ int main(int argc, char *argv[]) check_subgroup("432", "m-3", 0, 0, -1, &fail); /* Check some pseudo-meroheral subgroups */ - check_subgroup("3_R", "1", 1, 1, 3, &fail); - check_subgroup("-3_R", "-1", 1, 1, 3, &fail); - check_subgroup("6", "2", 1, 1, 3, &fail); - check_subgroup("422", "222", 1, 1, 2, &fail); + check_subgroup("3_R", "1", 1, 1, 2, &fail); + check_subgroup("-3_R", "-1", 1, 1, 2, &fail); + check_subgroup("6", "2", 1, 1, 2, &fail); + check_subgroup("422", "222", 1, 1, 1, &fail); return fail; } |