def testEmptyFileSkipLines(self): # fold>>
f = io.FileReader(os.path.join(moduleDir(), "emptytestfile.txt"))
self.assertEqual(f.currentPos(), -1)
f.skipLines(10)
self.assertEqual(f.isAtEOF(), True)
f.skipLines(-10)
self.assertEqual(f.isAtBOF(), True)
def testFindStringNotFound(self): # fold>>
"Findstring functionality/not found case"
f = io.FileReader(os.path.join(moduleDir(), "testfile.txt"))
self.assertEqual(f.findString('notfound'), '')
self.assertEqual(f.isAtEOF(), True)
self.assertEqual(f.findString('notfound', backward=True), '')
self.assertEqual(f.isAtBOF(), True)
def testIsotopicMassesToken(self): # fold>>
data = filesnippets.isotopicMasses()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
start_pos = reader.currentPos()
token = tokentypes.IsotopicMassesToken.match(reader, [])
self.assertEqual(token.__class__, tokentypes.IsotopicMassesToken)
self.assertEqual(reader.currentPos(), start_pos+8)
atom_list = token.atomList()
self.assertEqual(type(atom_list), type([]))
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].__class__, units.Quantity)
self.assertEqual(atom_list[0][2], 15.994915 * units.dalton)
self.assertEqual(atom_list[1][0], "H1")
self.assertEqual(atom_list[1][1], "1")
self.assertEqual(atom_list[1][2].__class__, units.Quantity )
self.assertEqual(atom_list[1][2], 1.007825 * units.dalton)
self.assertEqual(atom_list[2][0], "H1")
self.assertEqual(atom_list[2][1], "2")
self.assertEqual(atom_list[2][2].__class__, units.Quantity )
self.assertEqual(atom_list[2][2], 1.007825 * units.dalton)
self.assertEqual(atom_list[3][0], "C1")
self.assertEqual(atom_list[3][1], "")
self.assertEqual(atom_list[3][2].__class__, units.Quantity )
self.assertEqual(atom_list[3][2], 12.0000 * units.dalton)
def testGetItem(self): # fold>>
f = io.FileReader(os.path.join(moduleDir(), "testfile.txt"))
self.assertEqual(f[0], "1st line\n")
self.assertEqual(f[1], "2nd line\n")
self.assertEqual(f[2], "3rd line\n")
f.close()
def testNormalModesEigenvaluesTokenNotMatching(self): # fold>>
data = filesnippets.fileHeader()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
token = tokentypes.NormalModesEigenvaluesToken.match(reader, [])
self.assertEqual(token, None)
def testMomentsOfInertiaTokenNotMatching(self): # fold>>
data = filesnippets.momentsOfInertia()
writeToTestFile("\n"+data)
reader = io.FileReader(testFilePath())
token = tokentypes.MomentsOfInertiaToken.match(reader, [])
self.assertEqual(token, None)
def testDipoleMomentComponentsTokenNotMatching(self): # fold>>
data = filesnippets.optimizationNextGeometry()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
token = tokentypes.DipoleMomentComponentsToken.match(reader, [])
self.assertEqual(token, None)
def testFindStringCounted(self): # fold>>
"Findstring functionality/counted search"
f = io.FileReader(os.path.join(moduleDir(), "testfile.txt"))
self.assertEqual(f.findString("line", 2), "2nd line\n")
self.assertEqual(f.currentLine(), "2nd line\n")
f.toEOF()
self.assertEqual(f.findString("line", 2, backward=True), "2nd line\n")
self.assertEqual(f.currentLine(), "2nd line\n")
def testCartesianCoordinatesTokenNotMatching(self): # fold>>
data = filesnippets.fileHeader()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
token = tokentypes.CartesianCoordinatesToken.match(reader, [])
self.assertEqual(token, None)
def testSecondHyperpolarizabilityTokenNotMatching(self): # fold>>
data = filesnippets.optimizationNextGeometry()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
token = tokentypes.SecondHyperpolarizabilityToken.match(reader, [])
self.assertEqual(token, None)
def testOptimizationInfoTokenNotMatching(self): # fold>>
data = filesnippets.fileHeader()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
token = tokentypes.OptimizationInfoToken.match(reader, [])
self.assertEqual(token, None)
def testRegexpCurlineNeverEvaluated(self): # fold>>
f = io.FileReader(os.path.join(moduleDir(), "testfile.txt"))
f.toPos(0)
self.assertEqual(f.findRegexp('line'), ("2nd line\n", ))
self.assertEqual(f.currentLine(), "2nd line\n")
f.toPos(2)
self.assertEqual(f.findRegexp('line', backward=True), ("2nd line\n", ))
self.assertEqual(f.currentLine(), "2nd line\n")
def testAtomsAndBasisSetsTokenNotMatching(self): # fold>>
data = filesnippets.fileHeader()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
token = tokentypes.AtomsAndBasisSetsToken.match(reader, [])
self.assertEqual(token, None)
def testFinalGeometryEnergyTokenNotMatching(self): # fold>>
data = filesnippets.fileHeader()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
token = tokentypes.FinalGeometryEnergyToken.match(reader, [])
self.assertEqual(token, None)
def testRegexpBasic(self): # fold>>
"Findregexp functionality/basic search"
f = io.FileReader(os.path.join(moduleDir(), "testfile.txt"))
self.assertEqual(f.findRegexp("3rd"), ("3rd line\n", ))
self.assertEqual(f.currentLine(), "3rd line\n")
f.toEOF()
self.assertEqual(f.findRegexp("1st", backward=True), ("1st line\n", ))
self.assertEqual(f.currentLine(), "1st line\n")
def testTotalMassTokenNotMatching(self): # fold>>
data = filesnippets.totalMass()
writeToTestFile("\n"+data)
reader = io.FileReader(testFilePath())
token = tokentypes.TotalMassToken.match(reader, [])
self.assertEqual(token, None)
def testGeometryConvergenceNumIterationsTokenNotMatching(self): # fold>>
data = filesnippets.fileHeader()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
token = tokentypes.GeometryConvergenceNumIterationsToken.match(reader, [])
self.assertEqual(token, None)
def testBackwardIRCHeaderToken(self):
data = filesnippets.backwardIRCHeader()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
start_pos = reader.currentPos()
token = tokentypes.BackwardIRCHeaderToken.match(reader, [])
self.assertEqual(token.__class__, tokentypes.BackwardIRCHeaderToken)
self.assertEqual(reader.currentPos(), start_pos + 1)
def testFindStringCurlineNeverEvaluated(self): # fold>>
"Findstring functionality/curline never evaluated"
f = io.FileReader(os.path.join(moduleDir(), "testfile.txt"))
f.toPos(0)
self.assertEqual(f.findString('line'), "2nd line\n")
self.assertEqual(f.currentLine(), "2nd line\n")
f.toPos(2)
self.assertEqual(f.findString('line', backward=True), "2nd line\n")
self.assertEqual(f.currentLine(), "2nd line\n")
def testDCReachedToken(self):
data = filesnippets.DCReached()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
start_pos = reader.currentPos()
token = tokentypes.DCReachedToken.match(reader, [])
self.assertEqual(token.__class__, tokentypes.DCReachedToken)
self.assertEqual(reader.currentPos(), start_pos + 8)
def testAtomsAndBasisSetsToken3(self): # fold>>
data = filesnippets.atomsAndBasisSetsTable3()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
start_pos = reader.currentPos()
token = tokentypes.AtomsAndBasisSetsToken.match(reader, [])
self.assertEqual(token.__class__, tokentypes.AtomsAndBasisSetsToken)
def testNormalModesTSToken(self):
data = filesnippets.normalModesTS()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
start_pos = reader.currentPos()
token = tokentypes.NormalModesTSToken.match(reader, [])
self.assertEqual(token.__class__, tokentypes.NormalModesTSToken)
self.assertEqual(reader.currentPos(), start_pos + 3)
self.assertEqual(len(token.eigenvalues()), 6)
def testMinimumPointFoundHeaderToken(self):
data = filesnippets.minimumPointFoundHeader()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
start_pos = reader.currentPos()
token = tokentypes.MinimumPointFoundHeaderToken.match(reader, [])
self.assertEqual(token.__class__,
tokentypes.MinimumPointFoundHeaderToken)
self.assertEqual(reader.currentPos(), start_pos + 1)
def testEmptyFileSeeks(self): # fold>>
f = io.FileReader(os.path.join(moduleDir(), "emptytestfile.txt"))
self.assertEqual(f.currentPos(), -1)
self.assertEqual(f.isAtBOF(), True)
f.toEOF()
self.assertEqual(f.currentPos(), 0)
self.assertEqual(f.isAtEOF(), True)
f.toBOF()
self.assertEqual(f.currentPos(), -1)
self.assertEqual(f.isAtBOF(), True)
def testResponseHeaderToken(self): # fold>>
data = filesnippets.responseHeader()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
start_pos = reader.currentPos()
token = tokentypes.ResponseHeaderToken.match(reader, [])
self.assertEqual(token.__class__, tokentypes.ResponseHeaderToken)
self.assertEqual(reader.currentPos(), start_pos+2)
def testEndOfOptimizationHeaderToken(self): # fold>>
data = filesnippets.endOfOptimizationHeader()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
start_pos = reader.currentPos()
token = tokentypes.EndOfOptimizationHeaderToken.match(reader, [])
self.assertEqual(token.__class__, tokentypes.EndOfOptimizationHeaderToken)
self.assertEqual(reader.currentPos(), start_pos+1)
def testHeaderEquilibriumToken(self):
data = filesnippets.headerEquilibrium()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
start_pos = reader.currentPos()
token = tokentypes.HeaderEquilibriumToken.match(reader, [])
self.assertEqual(token.__class__, tokentypes.HeaderEquilibriumToken)
self.assertEqual(reader.currentPos(), start_pos + 1)
def testOptimizationFinalStructureToken(self):
data = filesnippets.optimizationFinalStructure()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
start_pos = reader.currentPos()
token = tokentypes.OptimizationFinalStructureToken.match(reader, [])
self.assertEqual(token.__class__,
tokentypes.OptimizationFinalStructureToken)
self.assertEqual(reader.currentPos(), start_pos + 8)
def tokenize(self, filename):
reader = io.FileReader(filename)
token_list = []
while not reader.isAtEOF():
token = self._tryResolveToken(reader, token_list)
if token is None:
reader.readline()
else:
token_list.append(token)
yield token
raise StopIteration
def testSevereErrorToken(self): # fold>>
data = filesnippets.severeError()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
start_pos = reader.currentPos()
token = tokentypes.SevereErrorToken.match(reader, [])
self.assertEqual(token.__class__, tokentypes.SevereErrorToken)
self.assertEqual(reader.currentPos(), start_pos+5)
self.assertEqual(token.reason(), "*** FNDGEO *** No acceptable step found.")