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")