Test: added sort_atom_labels flag to test

ReactionMechanismGenerator · Aug 15, 2022 · bb985c3 · bb985c3
1 parent 65ff863
commit bb985c3
Showing 1 changed file with 26 additions and 0 deletions.
diff --git a/arc/species/speciesTest.py b/arc/species/speciesTest.py
@@ -2035,6 +2035,32 @@ def test_scissors(self):
         self.assertTrue(cycle_scissors[0].mol.is_isomorphic(ARCSpecies(label="check",smiles ="[CH2+]C[CH2+]").mol))
         self.assertEqual(len(cycle_scissors), 1)
 
+        benzyl_alcohol = ARCSpecies(label='benzyl_alcohol', smiles='c1ccccc1CO',
+                                    xyz="""O       2.64838903    0.03033680    1.02963866
+                                           C       2.08223673   -0.09327854   -0.26813441
+                                           C       0.58011672   -0.03951284   -0.19914397
+                                           C      -0.09047623    1.18918897   -0.26985124
+                                           C      -0.16442536   -1.21163631   -0.00891767
+                                           C      -1.48186739    1.24136671   -0.17379396
+                                           C      -2.21381021    0.06846364    0.00253129
+                                           C      -1.55574847   -1.15724814    0.08689917
+                                           H       2.47222737    0.71379644   -0.89724902
+                                           H       2.41824638   -1.03876722   -0.70676479
+                                           H       0.46950724    2.11319745   -0.39919154
+                                           H      -1.99496868    2.19776599   -0.23432175
+                                           H      -3.29735459    0.10998171    0.07745660
+                                           H      -2.12646340   -2.07132623    0.22966400
+                                           H       0.33744916   -2.17418164    0.06678265
+                                           H       1.91694170    0.12185320    1.66439598""")
+        benzyl_alcohol.bdes = [(7, 13)]
+        benzyl_alcohol.final_xyz = benzyl_alcohol.get_xyz()
+        species = benzyl_alcohol.scissors(sort_atom_labels=True)
+        for spc in species:
+            if spc.label != 'H':
+                for i, atom in enumerate(spc.mol.atoms):
+                    if atom.radical_electrons:
+                        self.assertEqual(i, 6)
+
     def test_net_charged_species(self):
         """Test that we can define, process, and manipulate ions"""
         nh4 = ARCSpecies(label='NH4', smiles='[NH4+]', charge=1)