Commit 3d80f0d2 authored by Thomas White's avatar Thomas White
Browse files

Fussiness

parent e71349f3
...@@ -123,9 +123,9 @@ static ReflItemList *twin_reflections(double *ref, ReflItemList *items, ...@@ -123,9 +123,9 @@ static ReflItemList *twin_reflections(double *ref, ReflItemList *items,
it = get_item(items, i); it = get_item(items, i);
/* There is a many-to-one correspondence between reflections /* There is a many-to-one correspondence between reflections
* in the merohedral and holohedral unit cells. Do the * in the merohedral and holohedral groups. Do the calculation
* calculation only once for each reflection in the holohedral * only once for each reflection in the holohedral group, which
* cell, which contains fewer reflections. * contains fewer reflections.
*/ */
get_asymm(it->h, it->k, it->l, &h, &k, &l, holo); get_asymm(it->h, it->k, it->l, &h, &k, &l, holo);
if ( find_item(new, h, k, l) ) continue; if ( find_item(new, h, k, l) ) continue;
......
...@@ -413,6 +413,8 @@ ReflItemList *get_twins(ReflItemList *items, const char *holo, const char *mero) ...@@ -413,6 +413,8 @@ ReflItemList *get_twins(ReflItemList *items, const char *holo, const char *mero)
actual = num_items(ops); actual = num_items(ops);
expected = num_general_equivs(holo) / num_general_equivs(mero); expected = num_general_equivs(holo) / num_general_equivs(mero);
if ( actual != expected ) { if ( actual != expected ) {
ERROR("Found %i twin possibilities, but expected %i.\n",
actual, expected);
ERROR("I couldn't find the number of twin laws that I expected." ERROR("I couldn't find the number of twin laws that I expected."
" This is an internal error, and shouldn't happen. " " This is an internal error, and shouldn't happen. "
"Sorry.\n"); "Sorry.\n");
......
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