def testTokenizerFinalGeometry(self): # fold>> data = FileSnippets.finalGeometry()+"\n" writeToTestFile(data) tokens = Dalton.tokenizeOutFile(testFilePath()) self.assertEqual(len(tokens), 1) self.assertEqual(tokens[0].__class__, Tokens.FinalGeometryToken)
def testFinalGeometryToken(self): # fold>> data = FileSnippets.finalGeometry() writeToTestFile(data) reader = FileReader.FileReader(testFilePath()) start_pos = reader.currentPos() token = Tokens.FinalGeometryToken.match(reader) self.assertEqual(token.__class__, Tokens.FinalGeometryToken) self.assertEqual(reader.currentPos(), start_pos + 14) atom_list = token.atomList() self.assertEqual(len(atom_list), 10) self.assertEqual(atom_list[0][0], "H1") self.assertEqual(atom_list[0][1], "") self.assertEqual(atom_list[0][2], ("0.0000002307", "-0.0431166985", "-0.0202403617")) self.assertEqual(atom_list[1][0], "H2") self.assertEqual(atom_list[1][1], "") self.assertEqual(atom_list[1][2], ("0.0000001751", "1.6729220095", "-3.0984614789")) self.assertEqual(atom_list[2][0], "H3") self.assertEqual(atom_list[2][1], "") self.assertEqual(atom_list[2][2], ("-0.0000000621", "3.9834654382", "2.2591198806")) self.assertEqual(atom_list[3][0], "H4") self.assertEqual(atom_list[3][1], "") self.assertEqual(atom_list[3][2], ("-0.0000004152", "6.3971763363", "-3.1312282876")) self.assertEqual(atom_list[4][0], "H5") self.assertEqual(atom_list[4][1], "") self.assertEqual(atom_list[4][2], ("0.0000000584", "8.7077203406", "2.2263528516")) self.assertEqual(atom_list[5][0], "H6") self.assertEqual(atom_list[5][1], "") self.assertEqual(atom_list[5][2], ("0.0000011485", "10.4237584759", "-0.8518686398")) self.assertEqual(atom_list[6][0], "C1") self.assertEqual(atom_list[6][1], "") self.assertEqual(atom_list[6][2], ("0.0000002040", "1.7527241877", "-1.0336061328")) self.assertEqual(atom_list[7][0], "C2") self.assertEqual(atom_list[7][1], "") self.assertEqual(atom_list[7][2], ("-0.0000000301", "3.9601114154", "0.1889860925")) self.assertEqual(atom_list[8][0], "C3") self.assertEqual(atom_list[8][1], "") self.assertEqual(atom_list[8][2], ("-0.0000005431", "6.4205305038", "-1.0610944968")) self.assertEqual(atom_list[9][0], "C4") self.assertEqual(atom_list[9][1], "") self.assertEqual(atom_list[9][2], ("-0.0000007662", "8.6279178237", "0.1614975188"))