diff options
| -rw-r--r-- | src/symmetry.c | 27 | ||||
| -rw-r--r-- | src/symmetry.h | 1 | ||||
| -rw-r--r-- | tests/symmetry_check.c | 40 |
3 files changed, 58 insertions, 10 deletions
diff --git a/src/symmetry.c b/src/symmetry.c index b0e430b5..6c290756 100644 --- a/src/symmetry.c +++ b/src/symmetry.c @@ -405,8 +405,9 @@ static SymOpList *make_4m() static SymOpList *make_4() { SymOpList *new = new_symoplist(); - add_symop(new, v(0,1,0,0), v(1,0,0,0), v(0,0,0,1), 4); /* 4 */ - return NULL; + add_symop(new, v(0,-1,0,0), v(1,0,0,0), v(0,0,0,1), 4); /* 4 */ + new->name = strdup("4"); + return expand_ops(new); } @@ -673,6 +674,28 @@ void get_asymm(const SymOpList *ops, } +static int is_inversion(const struct sym_op *op) +{ + if ( (op->h[0]!=-1) || (op->h[1]!=0) || (op->h[2]!=0) ) return 0; + if ( (op->k[0]!=0) || (op->k[1]!=-1) || (op->k[2]!=0) ) return 0; + if ( (op->l[0]!=0) || (op->l[1]!=0) || (op->l[2]!=-1) ) return 0; + return 1; +} + + +int is_centrosymmetric(const SymOpList *s) +{ + int i, n; + + n = num_ops(s); + for ( i=0; i<n; i++ ) { + if ( is_inversion(&s->ops[i]) ) return 1; + } + + return 0; +} + + /** * get_twins: * diff --git a/src/symmetry.h b/src/symmetry.h index 45ffe318..4ecf11a4 100644 --- a/src/symmetry.h +++ b/src/symmetry.h @@ -48,6 +48,7 @@ extern void get_equiv(const SymOpList *ops, const SymOpMask *m, int idx, signed int h, signed int k, signed int l, signed int *he, signed int *ke, signed int *le); +extern int is_centrosymmetric(const SymOpList *s); extern SymOpList *get_twins(const SymOpList *source, const SymOpList *target); #endif /* SYMMETRY_H */ diff --git a/tests/symmetry_check.c b/tests/symmetry_check.c index bda6961e..b3d4cb34 100644 --- a/tests/symmetry_check.c +++ b/tests/symmetry_check.c @@ -22,10 +22,20 @@ #include "../src/utils.h" -static void check_nequiv(const char *pg, int answer, int *fail) +static const char *maybenot(int v) +{ + if ( v ) { + return ""; + } else { + return " not"; + } +} + + +static void check_pg_props(const char *pg, int answer, int centro, int *fail) { SymOpList *sym; - int n; + int n, c; //STATUS("**************************************** Testing '%s'\n", pg); @@ -33,11 +43,18 @@ static void check_nequiv(const char *pg, int answer, int *fail) n = num_equivs(sym, NULL); if ( n != answer ) { - ERROR("Number of equivalents in '%s' is %i (not %i)\n", + ERROR("Number of equivalents in '%s' is %i (not %i).\n", pg, n, answer); *fail = 1; } + c = is_centrosymmetric(sym); + if ( c != centro ) { + ERROR("'%s' should%s be centrosymmetric, but is%s.\n", + pg, maybenot(centro), maybenot(c)); + *fail = 1; + } + free_symoplist(sym); } @@ -46,11 +63,18 @@ int main(int argc, char *argv[]) { int fail = 0; - check_nequiv( "1", 1, &fail); - check_nequiv( "-1", 2, &fail); - check_nequiv( "2", 2, &fail); - check_nequiv( "m", 2, &fail); - check_nequiv("2/m", 4, &fail); + check_pg_props( "1", 1, 0, &fail); + check_pg_props( "-1", 2, 1, &fail); + + check_pg_props( "2", 2, 0, &fail); + check_pg_props( "m", 2, 0, &fail); + check_pg_props("2/m", 4, 1, &fail); + + check_pg_props("222", 4, 0, &fail); + check_pg_props("mm2", 4, 0, &fail); + check_pg_props("mmm", 8, 1, &fail); + + check_pg_props( "4", 4, 0, &fail); return fail; } |