MultiLatticeSearch: Explore all valid sign flips when comparing with reference cell

2026-06-05 11:36:23 +02:00
parent 64e6b32e1d
commit 02ecf5c32e
4 changed files with 73 additions and 20 deletions
@@ -65,4 +65,19 @@ TEST_CASE("MultiLatticeSearch_SkipsDifferentCell") {
 TEST_CASE("MultiLatticeSearch_Empty") {
    auto result = MultiLatticeSearch({});
    CHECK(result.empty());
+}
+
+TEST_CASE("MultiLatticeSearch_EP") {
+    // Real EP case
+    CrystalLattice cell1(Coord(-13.2, -30.0, -29.6),
+        Coord(70.1, -12.16, -18.6),
+        Coord(7.6, -23.9, 44.8));
+    CrystalLattice cell2(Coord(-13.2, -29.9, -29.5),
+        Coord(-70.1, 12.15, 18.8),
+        Coord(1.8, 45.4, -23.7)
+    );
+
+    auto result = MultiLatticeSearch({cell1, cell2},
+        0.1, 5);
+    REQUIRE(result.size() == 2);
 }