Unit test for maximumSurfaceBondOrder species constraint.

Author: rwest

rmgpy/constraintsTest.py

@@ -62,6 +62,7 @@ def setUpClass(cls):
             maximumSiliconAtoms=1,
             maximumSulfurAtoms=1,
             maximumSurfaceSites=2,
+            maximumSurfaceBondOrder=3,
             maximumHeavyAtoms=3,
             maximumRadicalElectrons=2,
             maximumSingletCarbenes=1,
@@ -211,6 +212,16 @@ def test_surface_site_constraint(self):
         self.rmg.species_constraints['maximumCarbonAtoms'] = max_carbon
         self.rmg.species_constraints['maximumHeavyAtoms'] = max_heavy_atoms
 
+    def test_surface_bond_order_constraint(self):
+        """
+        Test that we can constrain the max bond order of surface sites.
+        """
+        mol_1site = Molecule().from_adjacency_list("""
+1 C u0 p0 c0 {2,Q}
+2 X u0 p0 c0 {2,Q}
+""")
+        self.assertTrue(fails_species_constraints(mol_1site))
+
     def test_heavy_constraint(self):
         """
         Test that we can constrain the max number of heavy atoms.