def testOptimizationNextGeometryToken(self): # fold>>
data = FileSnippets.optimizationNextGeometry()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.OptimizationNextGeometryToken.match(reader)
self.assertEqual(token.__class__, Tokens.OptimizationNextGeometryToken)
self.assertEqual(reader.currentPos(), start_pos + 8)
atom_list = token.atomList()
self.assertEqual(len(atom_list), 4)
self.assertEqual(atom_list[0][0], "O1")
self.assertEqual(atom_list[0][1], "")
self.assertEqual(atom_list[0][2],
("0.0000000000", "0.0000000000", "0.0680928675"))
self.assertEqual(atom_list[1][0], "H1")
self.assertEqual(atom_list[1][1], "1")
self.assertEqual(atom_list[1][2],
("0.0000000000", "-1.7554324515", "3.4700805319"))
self.assertEqual(atom_list[2][0], "H1")
self.assertEqual(atom_list[2][1], "2")
self.assertEqual(atom_list[2][2],
("0.0000000000", "1.7554324515", "3.4700805319"))
self.assertEqual(atom_list[3][0], "C1")
self.assertEqual(atom_list[3][1], "")
self.assertEqual(atom_list[3][2],
("0.0000000000", "0.0000000000", "2.3521294415"))
def testTokenizerOptimizationNextGeometry(self): # fold>>
data = FileSnippets.optimizationNextGeometry()+"\n"
writeToTestFile(data)
tokens = Dalton.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__, Tokens.OptimizationNextGeometryToken)
def testHOMOLUMOSeparationTokenNotMatching(self): # fold>>
data = FileSnippets.optimizationNextGeometry()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.HOMOLUMOSeparationToken.match(reader)
self.assertEqual(token, None)
self.assertEqual(reader.currentPos(), start_pos)