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)