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"))