def test_nn_orders(self):
strat = CovalentBondNN()
acetylene = strat.get_nn_info(self.acetylene, 0)
self.assertEqual(acetylene[0]["weight"], 3)
self.assertEqual(acetylene[1]["weight"], 1)
benzene = strat.get_nn_info(self.benzene, 0)
self.assertAlmostEqual(benzene[0]["weight"], 1.6596, places=4)
def test_nn_orders(self):
strat = CovalentBondNN()
acetylene = strat.get_nn_info(self.acetylene, 0)
self.assertEqual(acetylene[0]["weight"], 3)
self.assertEqual(acetylene[1]["weight"], 1)
benzene = strat.get_nn_info(self.benzene, 0)
self.assertAlmostEqual(benzene[0]["weight"], 1.6596, places=4)
def test_nn_length(self):
strat = CovalentBondNN(order=False)
benzene_bonds = strat.get_nn_info(self.benzene, 0)
c_bonds = [b for b in benzene_bonds if str(b["site"].specie) == "C"]
h_bonds = [b for b in benzene_bonds if str(b["site"].specie) == "H"]
self.assertAlmostEqual(c_bonds[0]["weight"], 1.41, 2)
self.assertAlmostEqual(h_bonds[0]["weight"], 1.02, 2)
acetylene = strat.get_nn_info(self.acetylene, 0)
self.assertAlmostEqual(acetylene[0]["weight"], 1.19, places=2)
def test_nn_length(self):
strat = CovalentBondNN(order=False)
benzene_bonds = strat.get_nn_info(self.benzene, 0)
c_bonds = [b for b in benzene_bonds if str(b["site"].specie) == "C"]
h_bonds = [b for b in benzene_bonds if str(b["site"].specie) == "H"]
self.assertAlmostEqual(c_bonds[0]["weight"], 1.41, 2)
self.assertAlmostEqual(h_bonds[0]["weight"], 1.02, 2)
acetylene = strat.get_nn_info(self.acetylene, 0)
self.assertAlmostEqual(acetylene[0]["weight"], 1.19, places=2)
