diff options
| -rw-r--r-- | tests/symmetry_check.c | 92 |
1 files changed, 78 insertions, 14 deletions
diff --git a/tests/symmetry_check.c b/tests/symmetry_check.c index 41e900b1..7beb51b8 100644 --- a/tests/symmetry_check.c +++ b/tests/symmetry_check.c @@ -23,6 +23,55 @@ #include "../src/utils.h" +static int is_nonmirror_subgroup(SymOpList *holo, SymOpList *mero) +{ + SymOpList *twins; + int index; + + if ( !is_subgroup(holo, mero) ) return 0; + + twins = get_ambiguities(holo, mero); + if ( twins == NULL ) return 0; + + index = num_equivs(twins, NULL); + free_symoplist(twins); + + return index; +} + + +static int is_maximal_nonmirror_subgroup(SymOpList *holo, SymOpList *mero, + SymOpList **list, int n) +{ + int i; + int index; + + index = is_nonmirror_subgroup(holo, mero); + if ( index == 0 ) return 0; + + /* Try to find a group ... */ + for ( i=0; i<n; i++ ) { + + SymOpList *try_mero = list[i]; + + /* ... apart from "mero" ... */ + if ( try_mero == mero ) continue; + + /* ... and apart from "holo" ... */ + if ( try_mero == holo ) continue; + + /* ... which is also a subgroup of "holo" ... */ + if ( !is_nonmirror_subgroup(holo, try_mero) ) continue; + + /* ... of which "mero" is also a subgroup. */ + if ( is_nonmirror_subgroup(try_mero, mero) ) return 0; + + } + + return index; +} + + static void find_all_ambiguities(const char *first, ...) { va_list vp; @@ -35,7 +84,6 @@ static void find_all_ambiguities(const char *first, ...) va_start(vp, first); - do { arg = va_arg(vp, const char *); @@ -54,22 +102,15 @@ static void find_all_ambiguities(const char *first, ...) STATUS("%7s :", symmetry_name(holo)); for ( j=0; j<n; j++ ) { - SymOpList *twins; + int index; if ( i == j ) continue; - if ( !is_subgroup(holo, test[j]) ) continue; + index = is_maximal_nonmirror_subgroup(holo, test[j], + test, n); + if ( index == 0 ) continue; - twins = get_ambiguities(holo, test[j]); - if ( twins == NULL ) continue; - - if ( num_equivs(twins, NULL) == 1 ) { - free_symoplist(twins); - continue; - } - - STATUS(" %s(%i)", symmetry_name(test[j]), - num_equivs(twins, NULL)); + STATUS(" %s(%i)", symmetry_name(test[j]), index); } STATUS("\n"); @@ -295,8 +336,31 @@ int main(int argc, char *argv[]) "-62m", "-31m_H", "6/mmm", "6/m", "6mm", NULL); find_all_ambiguities("23", "432", "-43m", "m-3", "m-3m", NULL); - STATUS("\nPseudo-merohedral ambiguities:\n\n"); + STATUS("Triclinic to monoclinic:\n"); + find_all_ambiguities("1", "-1", + "2", "m", "2/m", + NULL); + + STATUS("Triclinic to rhombohedral:\n"); + find_all_ambiguities("1", "-1", + "3_R", "32_R", "-3_R", "3m_R", "-3m_R", + NULL); + + STATUS("Triclinic to orthorhombic:\n"); + find_all_ambiguities("1", "-1", + "mm2", "mmm", "222", + NULL); + + STATUS("Orthorhombic to tetragonal:\n"); + find_all_ambiguities("mm2", "mmm", "222", + "4", "-4", "-42m", "-4m2", "4mm", "4/m", "422", + "4/mmm", + NULL); + + STATUS("Monoclinic to tetragonal:\n"); + + STATUS("All:\n"); find_all_ambiguities("1", "-1", "2", "m", "2/m", "mm2", "mmm", "222", "4", "-4", "-42m", "-4m2", "4mm", "4/m", "422", "4/mmm", "23", "432", "-43m", "m-3", "m-3m", NULL); |