diff options
Diffstat (limited to 'src/symmetry.c')
| -rw-r--r-- | src/symmetry.c | 54 |
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, <); - /* 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; } |