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authorThomas White <taw@physics.org>2011-07-25 17:33:02 +0200
committerThomas White <taw@physics.org>2012-02-22 15:27:34 +0100
commit05d31510f4ea311cb5d8db7edff5fedc416a5bb5 (patch)
treede676907f04dba2828cf83953a2d50e60aaf9247 /src
parentff470f475155439e97190e447cb9534755f40dd0 (diff)
Fix num_equivs() and get_equiv()
Diffstat (limited to 'src')
-rw-r--r--src/symmetry.c60
1 files changed, 50 insertions, 10 deletions
diff --git a/src/symmetry.c b/src/symmetry.c
index b727a921..87088c80 100644
--- a/src/symmetry.c
+++ b/src/symmetry.c
@@ -239,7 +239,18 @@ static void add_copied_op(SymOpList *ops, struct sym_op *copyme)
**/
int num_equivs(const SymOpList *ops, const SymOpMask *m)
{
- return num_ops(ops);
+ int n = num_ops(ops);
+ int i;
+ int c;
+
+ if ( m == NULL ) return n;
+
+ c = 0;
+ for ( i=0; i<n; i++ ) {
+ if ( m->mask[i] ) c++;
+ }
+
+ return c;
}
@@ -886,20 +897,49 @@ 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)
{
- int i, n;
+ const int n = num_ops(ops);
+
+ if ( m != NULL ) {
+
+ int i, c;
+
+ c = 0;
+ for ( i=0; i<n; i++ ) {
+
+ if ( (c == idx) && m->mask[i] ) {
+ do_op(&ops->ops[i], h, k, l, he, ke, le);
+ return;
+ }
+
+ if ( m->mask[i] ) {
+ c++;
+ }
- n = num_ops(ops);
- for ( i=idx; i<n; i++ ) {
- if ( (m == NULL) || m->mask[i] ) {
- do_op(&ops->ops[i], h, k, l, he, ke, le);
- return;
}
+
+ ERROR("Index %i out of range for point group '%s' with"
+ " reflection %i %i %i\n",
+ idx, symmetry_name(ops), h, k, l);
+
+ *he = 0; *ke = 0; *le = 0;
+
+ return;
+
}
- ERROR("Index %i out of range for point group '%s'\n", idx,
- symmetry_name(ops));
- *he = 0; *ke = 0; *le = 0;
+
+ if ( idx >= n ) {
+
+ ERROR("Index %i out of range for point group '%s'\n", idx,
+ symmetry_name(ops));
+
+ *he = 0; *ke = 0; *le = 0;
+ return;
+
+ }
+
+ do_op(&ops->ops[idx], h, k, l, he, ke, le);
}