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-rw-r--r--src/symmetry.c54
1 files changed, 27 insertions, 27 deletions
diff --git a/src/symmetry.c b/src/symmetry.c
index 77ac3ec3..bf67ec37 100644
--- a/src/symmetry.c
+++ b/src/symmetry.c
@@ -409,39 +409,20 @@ SymOpList *special_position(SymOpList *ops,
SymOpList *equivs;
int n_equivs = 0;
- if ( idx == 0 ) {
- /* Index zero is always the original reflection */
- *hp = hs; *kp = ks; *lp = ls;
- return 0;
- }
-
equivs = new_symoplist();
- n_general = num_general_equivs(ops);
- for ( i=0; i<n_general; i++ ) {
+ for ( i=0; i<num_ops(ops); i++ ) {
- signed int h, k, l;
+ signed int ht, kt, lt;
/* Get equivalent according to the point group */
- get_general_equiv(ops, i, hs, ks, ls, &h, &k, &l);
+ get_equiv(ops, i, h, k, l, &ht, &kt, &lt);
- /* Already got this one? */
- if ( find_item(equivs, h, k, l) ) continue;
-
- if ( n_equivs == idx ) {
- *hp = h;
- *kp = k;
- *lp = l;
- delete_ops(equivs);
- return n_equivs;
- }
- add_item(equivs, h, k, l);
- n_equivs++;
+ if (
}
- delete_ops(equivs);
- return n_equivs;
+ return equivs;
}
@@ -451,12 +432,31 @@ void get_asymm(SymOpList *ops, int idx,
{
int nequiv = num_equivs(h, k, l, sym);
int p;
+ signed int best_h, best_k, best_l;
+ best_h = h; best_k = k; best_l = l;
for ( p=0; p<nequiv; p++ ) {
- signed int he, ke, le;
- get_equiv(h, k, l, &he, &ke, &le, sym, p);
- CHECK_COND(he, ke, le, sym);
+
+ get_equiv(h, k, l, hp, kp, lp, sym, p);
+
+ if ( h > best_h ) {
+ best_h = h; best_k = k; best_l = l;
+ continue;
+ }
+
+ if ( k > best_k ) {
+ best_h = h; best_k = k; best_l = l;
+ continue;
+ }
+
+ if ( l > best_l ) {
+ best_h = h; best_k = k; best_l = l;
+ continue;
+ }
+
}
+
+ *hp = best_h; *kp = best_k; *lp = best_l;
}