def testTokenizerHOMOLUMOSeparation(self): # fold>> data = FileSnippets.HomoLumoSeparation()+"\n" writeToTestFile(data) tokens = Dalton.tokenizeOutFile(testFilePath()) self.assertEqual(len(tokens), 1) self.assertEqual(tokens[0].__class__, Tokens.HOMOLUMOSeparationToken)
def testHOMOLUMOSeparationToken(self): # fold>> data = FileSnippets.HomoLumoSeparation() writeToTestFile(data) reader = FileReader.FileReader(testFilePath()) start_pos = reader.currentPos() token = Tokens.HOMOLUMOSeparationToken.match(reader) self.assertEqual(token.__class__, Tokens.HOMOLUMOSeparationToken) self.assertEqual(reader.currentPos(), start_pos + 4) lumo_energy = token.LUMOEnergy() homo_energy = token.HOMOEnergy() lumo_symmetry = token.LUMOSymmetry() homo_symmetry = token.HOMOSymmetry() gap = token.gap() self.assertAlmostEqual(lumo_energy, 0.01936070) self.assertEqual(lumo_symmetry, 1) self.assertEqual(homo_symmetry, 1) self.assertAlmostEqual(homo_energy, -0.28830940) self.assertAlmostEqual(gap, 0.30767010)