test for check_dao_angel()

Author: LeenFahoum

arc/job/adapters/ts/heuristics_test.py

@@ -28,7 +28,7 @@
                                             adjust_dihedral_angles,
                                             get_neighbors_by_electronegativity,
                                             get_matching_dihedrals,
-                                            find_matching_dihedral,
+                                            check_dao_angle,
                                             hydrolysis
                                             )
 from arc.reaction import ARCReaction
@@ -2464,17 +2464,29 @@ def test_adjust_dihedral_angles(self):
         result = adjust_dihedral_angles(initial_zmat, zmat_indices, 5)
         self.assertFalse(result)
 
-                         'DX_1_2_4_7': 90,
-                         'DX_3_4_5_6': -60,
-                         'D_2_3_5_6': 150}}
-        count_without_d = count_all_possible_dihedrals(zmat, a=2, b=3, f=5, d=None)
-        expected_count_without_d = 2
-        self.assertEqual(count_without_d, expected_count_without_d,
-                         "count_all_possible_dihedrals without 'd' provided failed.")
-        count_no_matches = count_all_possible_dihedrals(zmat, a=8, b=9, f=10, d=None)
-        expected_count_no_matches = 0
-        self.assertEqual(count_no_matches, expected_count_no_matches,
-                         "count_all_possible_dihedrals should return 0 for no matches.")
+    def test_check_dao_angle(self):
+        """Test the check_dao_angle() function."""
+        initial_xyz = {'coords': ((0.30355829, -0.66195506, -1.72681105),
+            (-0.43699079, 0.12678172, -0.66520607),
+            (-0.43699079, 0.12678172, 0.76025877),
+            (-0.43699079, 1.54424376, 1.2153343),
+            (-1.51651197, -1.74230895, -0.7476734),
+            (0.22760699, -1.92765268, -0.60796871),
+            (-0.48269046, -1.432306, -2.16308677),
+            (-1.2382232, 0.71323739, -1.12821542),
+            (0.53171526, 0.5251499, -0.98644288),
+            (-1.24394344, 2.15646467, 0.80128544),
+            (-0.52457078, 1.54152685, 2.30509001),
+            (0.53491089, 1.96742818, 0.94377345),
+            (1.09881554, -0.99733851, 0.22229234)),
+ 'isotopes': (12, 12, 16, 12, 1, 1, 1, 1, 1, 1, 1, 1, 16),
+ 'symbols': ('C', 'C', 'O', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O')}
+        d1_indices = [0, 7, 1, 12]
+        d2_indices=[0, 8, 1, 12]
+        result = check_dao_angle(d1_indices, initial_xyz)
+        self.assertTrue(result)
+        result = check_dao_angle(d2_indices, initial_xyz)
+        self.assertFalse(result)
 
     def test_ester_hydrolysis(self):
         """Test ester hydrolysis reactions."""