def testTokenizer(self): # fold>>
data = FileSnippets.fileHeader()+"\n"+ FileSnippets.centerOfMass()+"\n"+FileSnippets.isotopicMasses()+"\n"+FileSnippets.totalMass()+"\n"+FileSnippets.momentsOfInertia()+"\n"
writeToTestFile(data)
tokens = Dalton.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 testTokenizerDipoleMomentComponents(self): # fold>>
data = FileSnippets.dipoleMomentComponents()+"\n"
writeToTestFile(data)
tokens = Dalton.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__, Tokens.DipoleMomentComponentsToken)
def testTokenizerAtomsAndBasisSetsTable(self): # fold>>
data = FileSnippets.atomsAndBasisSetsTable()+"\n"
writeToTestFile(data)
tokens = Dalton.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__, Tokens.AtomsAndBasisSetsToken)
def testTokenizerNormalModesEigenvalues(self): # fold>>
data = FileSnippets.normalModesEigenvalues()+"\n"
writeToTestFile(data)
tokens = Dalton.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__, Tokens.NormalModesEigenvaluesToken)
def testTokenizerOptimizationInfo(self): # fold>>
data = FileSnippets.optimizationInfo()+"\n"
writeToTestFile(data)
tokens = Dalton.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__, Tokens.OptimizationInfoToken)
def testTokenizerGeometryConvergenceNumIterations(self): # fold>>
data = FileSnippets.geometryConvergenceNumIterations()+"\n"
writeToTestFile(data)
tokens = Dalton.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__, Tokens.GeometryConvergenceNumIterationsToken)
def testZPVEToken(self): # fold>>
data = FileSnippets.zpve()+"\n"
writeToTestFile(data)
tokens = GRRM.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__, Tokens.ZPVEToken)
def testStructureHeaderToken(self): # fold>>
data = FileSnippets.structureHeader()+"\n"
writeToTestFile(data)
tokens = GRRM.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__, Tokens.StructureHeaderToken)
def testHeaderTransitionToken(self): # fold>>
data = FileSnippets.headerTransition()+"\n"
writeToTestFile(data)
tokens = GRRM.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__, Tokens.HeaderTransitionToken)
def testTokenizerIsotopicMasses(self): # fold>>
data = FileSnippets.isotopicMasses() + "\n"
writeToTestFile(data)
tokens = Dalton20.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__, Tokens.IsotopicMassesToken)
def testTokenizerFileHeader(self): # fold>>
data = FileSnippets.fileHeader() + "\n"
writeToTestFile(data)
tokens = Dalton20.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__, Tokens.FileHeaderToken)
def testTokenizerHOMOLUMOSeparation(self): # fold>>
data = FileSnippets.HomoLumoSeparation()+"\n"
writeToTestFile(data)
tokens = Dalton.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__, Tokens.HOMOLUMOSeparationToken)
def testTokenizerTotalMass(self): # fold>>
data = FileSnippets.totalMass()+"\n"
writeToTestFile(data)
tokens = Dalton.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__, Tokens.TotalMassToken)
def testTokenizerSymmetry(self): # fold>>
data = FileSnippets.symmetry() + "\n"
writeToTestFile(data)
tokens = Dalton20.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__, Tokens.SymmetryToken)
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 testTokenizerFinalGeometryEnergy(self): # fold>>
data = FileSnippets.finalGeometryEnergy()+"\n"
writeToTestFile(data)
tokens = Dalton.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__, Tokens.FinalGeometryEnergyToken)
def testCartesianCoordinatesToken(self): # fold>>
data = FileSnippets.cartesianCoordinates()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.CartesianCoordinatesToken.match(reader)
self.assertEqual(token.__class__, Tokens.CartesianCoordinatesToken)
self.assertEqual(reader.currentPos(), start_pos + 22)
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", "0.3000000000"))
self.assertEqual(atom_list[1][0], "H1")
self.assertEqual(atom_list[1][1], "1")
self.assertEqual(atom_list[1][2],
("0.0000000000", "-1.7597098488", "3.3775957364"))
self.assertEqual(atom_list[2][0], "H1")
self.assertEqual(atom_list[2][1], "2")
self.assertEqual(atom_list[2][2],
("0.0000000000", "1.7597098488", "3.3775957364"))
self.assertEqual(atom_list[3][0], "C1")
self.assertEqual(atom_list[3][1], "")
self.assertEqual(atom_list[3][2],
("0.0000000000", "0.0000000000", "2.3051919000"))
def testTokenizerEndOfOptimizationHeader(self): # fold>>
data = FileSnippets.endOfOptimizationHeader()+"\n"
writeToTestFile(data)
tokens = Dalton.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__, Tokens.EndOfOptimizationHeaderToken)
def testTokenizerCartesianCoordinates(self): # fold>>
data = FileSnippets.cartesianCoordinates()+"\n"
writeToTestFile(data)
tokens = Dalton.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__, Tokens.CartesianCoordinatesToken)
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 testTokenizerFirstHyperpolarizabilityComponent(self): # fold>>
data = FileSnippets.firstHyperpolarizability() + "\n"
writeToTestFile(data)
tokens = Dalton20.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__,
Tokens.FirstHyperpolarizabilityComponentToken)
def testTokenizerSecondHyperpolarizability(self): # fold>>
data = FileSnippets.secondHyperpolarizability() + "\n"
writeToTestFile(data)
tokens = Dalton20.tokenizeOutFile(testFilePath())
self.assertEqual(len(tokens), 1)
self.assertEqual(tokens[0].__class__,
Tokens.SecondHyperpolarizabilityToken)
def testHeaderTransitionToken(self): # fold>>
data = FileSnippets.headerTransition()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.HeaderTransitionToken.match(reader)
self.assertEqual(token.__class__, Tokens.HeaderTransitionToken)
self.assertEqual(reader.currentPos(), start_pos + 1)
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)
def testAtomsAndBasisSetsTokenNotMatching(self): # fold>>
data = FileSnippets.fileHeader()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.AtomsAndBasisSetsToken.match(reader)
self.assertEqual(token, None)
self.assertEqual(reader.currentPos(), start_pos)
def testNormalModesEigenvaluesTokenNotMatching(self): # fold>>
data = FileSnippets.fileHeader()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.NormalModesEigenvaluesToken.match(reader)
self.assertEqual(token, None)
self.assertEqual(reader.currentPos(), start_pos)
def testGeometryConvergenceNumIterationsTokenNotMatching(self): # fold>>
data = FileSnippets.fileHeader()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.GeometryConvergenceNumIterationsToken.match(reader)
self.assertEqual(token, None)
self.assertEqual(reader.currentPos(), start_pos)
def testEndOfOptimizationHeaderTokenNotMatching(self): # fold>>
data = FileSnippets.fileHeader()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.EndOfOptimizationHeaderToken.match(reader)
self.assertEqual(token, None)
self.assertEqual(reader.currentPos(), start_pos)
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 testIsotopicMassesTokenNotMatching(self): # fold>>
data = FileSnippets.isotopicMasses()
writeToTestFile("\n" + data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.IsotopicMassesToken.match(reader)
self.assertEqual(token, None)
self.assertEqual(reader.currentPos(), start_pos)