def testTokenizerMomentsOfInertia(self): # fold>> data = FileSnippets.momentsOfInertia()+"\n" writeToTestFile(data) tokens = Dalton.tokenizeOutFile(testFilePath()) self.assertEqual(len(tokens), 1) self.assertEqual(tokens[0].__class__, Tokens.MomentsOfInertiaToken)
def testMomentsOfInertiaTokenNotMatching(self): # fold>> data = FileSnippets.momentsOfInertia() writeToTestFile("\n" + data) reader = FileReader.FileReader(testFilePath()) start_pos = reader.currentPos() token = Tokens.MomentsOfInertiaToken.match(reader) self.assertEqual(token, None) self.assertEqual(reader.currentPos(), start_pos)
def testTokenizer(self): # fold>> data = FileSnippets.fileHeader() + "\n" + FileSnippets.centerOfMass( ) + "\n" + FileSnippets.isotopicMasses( ) + "\n" + FileSnippets.totalMass( ) + "\n" + FileSnippets.momentsOfInertia() + "\n" writeToTestFile(data) tokens = Dalton20.tokenizeOutFile(testFilePath()) self.assertEqual(len(tokens), 5) self.assertEqual(tokens[0].__class__, Tokens.FileHeaderToken) self.assertEqual(tokens[1].__class__, Tokens.CenterOfMassToken) self.assertEqual(tokens[2].__class__, Tokens.IsotopicMassesToken) self.assertEqual(tokens[3].__class__, Tokens.TotalMassToken) self.assertEqual(tokens[4].__class__, Tokens.MomentsOfInertiaToken)
def testMomentsOfInertiaToken(self): # fold>> data = FileSnippets.momentsOfInertia() writeToTestFile(data) reader = FileReader.FileReader(testFilePath()) start_pos = reader.currentPos() token = Tokens.MomentsOfInertiaToken.match(reader) self.assertEqual(token.__class__, Tokens.MomentsOfInertiaToken) self.assertEqual(reader.currentPos(), start_pos + 7) moments = token.momentsOfInertia() self.assertEqual(moments[0], "1.747844") self.assertEqual(moments[1], "13.208584") self.assertEqual(moments[2], "14.956428") principal_axes = token.principalAxes() for i, j in [(0, 0), (0, 1), (1, 0), (1, 2), (2, 1), (2, 2)]: self.assertEqual(principal_axes[i][j], "0.000000") for i, j in [(0, 2), (1, 1), (0, 2)]: self.assertEqual(principal_axes[i][j], "1.000000")