compare_hkl: Take symmetry into account

1 files changed, 6 insertions, 59 deletions

diff --git a/src/get_hkl.c b/src/get_hkl.c
index 1052d786..14f79266 100644
--- a/src/get_hkl.c
+++ b/src/get_hkl.c
@@ -72,42 +72,6 @@ static void noisify_reflections(double *ref)
 }
 
 
-static void scold_user_about_symmetry(signed int h, signed int k, signed int l,
-                                      signed int he, signed int ke,
-                                      signed int le)
-{
-	ERROR("Merohedrally equivalent reflection (%i %i %i) found for "
-	      "%i %i %i.\n", he, ke, le, h, k, l);
-	ERROR("This indicates that you lied to me about the symmetry of the "
-	      "input reflections.  ");
-	ERROR("I won't be able to give you a meaningful result in this "
-	      "situation, so I'm going to give up right now.  ");
-	ERROR("Please reconsider your previous processing of the data, and "
-	      "perhaps try again with a lower symmetry for the '-y' option.\n");
-}
-
-
-static int find_unique_equiv(ReflItemList *items, signed int h, signed int k,
-                             signed int l, const char *mero, signed int *hu,
-                             signed int *ku, signed int *lu)
-{
-	int i;
-
-	for ( i=0; i<num_equivs(h, k, l, mero); i++ ) {
-
-		signed int he, ke, le;
-		get_equiv(h, k, l, &he, &ke, &le, mero, i);
-		if ( find_item(items, he, ke, le) ) {
-			*hu = he;  *ku = ke;  *lu = le;
-			return 1;
-		}
-
-	}
-
-	return 0;
-}
-
-
 static ReflItemList *twin_reflections(double *ref, ReflItemList *items,
                                       const char *holo, const char *mero)
 {
@@ -125,28 +89,14 @@ static ReflItemList *twin_reflections(double *ref, ReflItemList *items,
 		int skip;
 
 		it = get_item(items, i);
-		h = it->h;  k = it->k;  l = it->l;
 
-		/* None of the equivalent reflections should exist in the
-		 * input dataset.  That would indicate that the user lied about
-		 * the input symmetry.
-		 *
-		 * Start from j=1 to ignore the reflection itself.
-		 */
-		for ( j=1; j<num_equivs(h, k, l, mero); j++ ) {
-
-			signed int he, ke, le;
-			get_equiv(h, k, l, &he, &ke, &le, mero, j);
-			if ( !find_item(items, he, ke, le) ) continue;
-
-			scold_user_about_symmetry(h, k, l, he, ke, le);
-			abort();
-
-		}
-		/* It doesn't matter if the reflection wasn't actually the one
-		 * we define as being in the asymmetric unit cell, as long as
-		 * things aren't confused by there being more than one of it.
+		/* There is a many-to-one correspondence between reflections
+		 * in the merohedral and holohedral unit cells.  Do the
+		 * calculation only once for each reflection in the holohedral
+		 * cell, which contains fewer reflections.
 		 */
+		get_asymm(it->h, it->k, it->l, &h, &k, &l, holo);
+		if ( find_item(new, h, k, l) ) continue;
 
 		n = num_equivs(h, k, l, holo);
 
@@ -163,9 +113,6 @@ static ReflItemList *twin_reflections(double *ref, ReflItemList *items,
 			 * We might not have the particular (merohedral)
 			 * equivalent which belongs to our definition of the
 			 * asymmetric unit cell, so check them all.
-			 *
-			 * We checked earlier that there's only one of these
-			 * for each reflection.
 			 */
 			if ( !find_unique_equiv(items, he, ke, le, mero,
 			                        &hu, &ku, &lu) ) {