From 864acfc1096a75478c792289cc178e8d345fc689 Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Tue, 13 Jul 2010 14:36:43 +0200
Subject: Take the union of available twin ops, not just the subgroup with the
 highest number

---
 src/symmetry.c | 16 ++++++----------
 src/utils.c    | 27 +++++++++++++++++++++++++++
 src/utils.h    |  2 +-
 3 files changed, 34 insertions(+), 11 deletions(-)

(limited to 'src')

diff --git a/src/symmetry.c b/src/symmetry.c
index bca06b48..055d7d60 100644
--- a/src/symmetry.c
+++ b/src/symmetry.c
@@ -311,8 +311,7 @@ static ReflItemList *coset_decomp(signed int hs, signed int ks, signed int ls,
 ReflItemList *get_twins(ReflItemList *items, const char *sym)
 {
 	int i;
-	int n_twins = 1;
-	ReflItemList *max_ops = NULL;
+	ReflItemList *ops = new_items();;
 
 	/* Run the coset decomposition for every reflection in the "pattern",
 	 * and see which gives the highest number of possibilities.  This
@@ -322,7 +321,7 @@ ReflItemList *get_twins(ReflItemList *items, const char *sym)
 
 		signed int h, k, l;
 		struct refl_item *item;
-		ReflItemList *ops;
+		ReflItemList *new_ops;
 
 		item = get_item(items, i);
 
@@ -330,14 +329,11 @@ ReflItemList *get_twins(ReflItemList *items, const char *sym)
 		k = item->k;
 		l = item->l;
 
-		ops = coset_decomp(h, k, l, sym);
-		if ( num_items(ops) > n_twins ) {
-			n_twins = num_items(ops);
-			delete_items(max_ops);
-			max_ops = ops;
-		}
+		new_ops = coset_decomp(h, k, l, sym);
+		union_op_items(ops, new_ops);
+		delete_items(new_ops);
 
 	}
 
-	return max_ops;
+	return ops;
 }
diff --git a/src/utils.c b/src/utils.c
index 1e54f923..21ba882f 100644
--- a/src/utils.c
+++ b/src/utils.c
@@ -363,6 +363,17 @@ int find_item(ReflItemList *items,
 }
 
 
+static int find_op(ReflItemList *items, int op)
+{
+	int i;
+
+	for ( i=0; i<items->n_items; i++ ) {
+		if ( items->items[i].op == op ) return 1;
+	}
+	return 0;
+}
+
+
 struct refl_item *get_item(ReflItemList *items, int i)
 {
 	if ( i >= items->n_items ) return NULL;
@@ -391,3 +402,19 @@ unsigned int *items_to_counts(ReflItemList *items)
 
 	return c;
 }
+
+
+void union_op_items(ReflItemList *items, ReflItemList *newi)
+{
+	int n, i;
+
+	n = num_items(newi);
+	for ( i=0; i<n; i++ ) {
+
+		struct refl_item *r = get_item(newi, i);
+		if ( find_op(items, r->op) ) continue;
+
+		add_item_with_op(items, r->h, r->k, r->l, r->op);
+
+	}
+}
diff --git a/src/utils.h b/src/utils.h
index 46ce51a6..a7433d28 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -199,7 +199,7 @@ extern int find_item(ReflItemList *items,
 extern struct refl_item *get_item(ReflItemList *items, int i);
 extern int num_items(const ReflItemList *items);
 extern unsigned int *items_to_counts(ReflItemList *items);
-
+extern void union_op_items(ReflItemList *items, ReflItemList *newi);
 
 /* ------------------------------ Message macros ---------------------------- */
 
-- 
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