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)
def testFileHeaderToken(self): # fold>>
data = FileSnippets.fileHeader()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.FileHeaderToken.match(reader)
self.assertEqual(token.__class__, Tokens.FileHeaderToken)
self.assertEqual(reader.currentPos(), start_pos + 1)
def tokenize(self, filename):
reader = FileReader.FileReader(filename)
token_list = []
while not reader.isAtEOF():
token = self._resolveNextToken(reader)
if token is None:
reader.readline()
else:
token_list.append(token)
return token_list
def testEmptyFileSeeks(self): # fold>>
f = FileReader.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 testSkipLines(self): # fold>>
"Seeking with relative jumps"
f = FileReader.FileReader(os.path.join(moduleDir(), "testfile.txt"))
self.assertEqual(f.currentPos(), -1)
f.skipLines(3)
self.assertEqual(f.currentPos(), 2)
f.skipLines(-1)
self.assertEqual(f.currentPos(), 1)
f.skipLines(10)
self.assertEqual(f.isAtEOF(), True)
f.skipLines(-10)
self.assertEqual(f.isAtBOF(), True)
def testTotalMassToken(self): # fold>>
data = FileSnippets.totalMass()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.TotalMassToken.match(reader)
self.assertEqual(token.__class__, Tokens.TotalMassToken)
self.assertEqual(reader.currentPos(), start_pos + 1)
self.assertEqual(type(token.totalMass()), type(""))
self.assertEqual(token.totalMass(), "30.010565")
def testFileReadlineBackward(self): # fold>>
f = FileReader.FileReader(os.path.join(moduleDir(), "testfile.txt"))
f.toEOF()
l = f.readbackline()
self.assertEqual(l, "3rd line\n")
l = f.readbackline()
self.assertEqual(l, "2nd line\n")
l = f.readbackline()
self.assertEqual(l, "1st line\n")
# now the pointer is at begin of file
self.assertEqual(f.readbackline(), '')
def testFileReadLine(self): # fold>>
f = FileReader.FileReader(os.path.join(moduleDir(), "testfile.txt"))
l = f.readline()
self.assertEqual(l, "1st line\n")
l = f.readline()
self.assertEqual(l, "2nd line\n")
l = f.readline()
self.assertEqual(l, "3rd line\n")
# now the pointer is at end of file
self.assertEqual(f.readline(), '')
f.close()
def testOccurrences(self): # fold>>
"Seeking with relative jumps"
f = FileReader.FileReader(os.path.join(moduleDir(), "testfile.txt"))
f.skipLines(1)
self.assertEqual(f.isAtPos(0), True)
self.assertEqual(f.occurrences('line'), [1, 2])
self.assertEqual(f.isAtPos(0), True)
f.skipLines(2)
self.assertEqual(f.isAtPos(2), True)
self.assertEqual(f.occurrences('line', backward=True), [1, 0])
self.assertEqual(f.isAtPos(2), True)
f.toBOF()
self.assertEqual(f.occurrences('not found'), [])
def testDipoleMomentToken(self): # fold>>
data = FileSnippets.dipoleMoment()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.DipoleMomentToken.match(reader)
self.assertEqual(token.__class__, Tokens.DipoleMomentToken)
self.assertEqual(reader.currentPos(), start_pos + 4)
dipole = token.dipole()
self.assertAlmostEqual(dipole, 3.141592)
def testFinalGeometryEnergyToken(self): # fold>>
data = FileSnippets.finalGeometryEnergy()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.FinalGeometryEnergyToken.match(reader)
self.assertEqual(token.__class__, Tokens.FinalGeometryEnergyToken)
self.assertEqual(reader.currentPos(), start_pos + 1)
energy = token.energy()
self.assertEqual(type(energy), type(""))
self.assertEqual(energy, "-113.984888")
def testEmptyFileGetItemOutOfBounds(self): # fold>>
f = FileReader.FileReader(
os.path.join(moduleDir(), "emptytestfile.txt"))
# move at BOF with big negative num
self.assertEqual(f[-999999], '')
self.assertEqual(f.isAtBOF(), True)
# move at EOF with big positive num
self.assertEqual(f[9999999], '')
self.assertEqual(f.isAtEOF(), True)
# move at BOF with -1
self.assertEqual(f[-1], '')
self.assertEqual(f.isAtBOF(), True)
# move at EOF with len
self.assertEqual(f[len(f)], '')
self.assertEqual(f.isAtEOF(), True)
def testGeometryConvergenceNumIterationsToken(self): # fold>>
data = FileSnippets.geometryConvergenceNumIterations()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.GeometryConvergenceNumIterationsToken.match(reader)
self.assertEqual(token.__class__,
Tokens.GeometryConvergenceNumIterationsToken)
self.assertEqual(reader.currentPos(), start_pos + 1)
iterations = token.iterations()
self.assertEqual(type(iterations), type(1))
self.assertEqual(iterations, 8)
def testDipoleMomentsComponents(self): # fold>>
data = FileSnippets.dipoleMomentComponents()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.DipoleMomentComponentsToken.match(reader)
self.assertEqual(token.__class__, Tokens.DipoleMomentComponentsToken)
self.assertEqual(reader.currentPos(), start_pos + 8)
dipole = token.dipole()
self.assertAlmostEqual(dipole[0], 3.14159270)
self.assertAlmostEqual(dipole[1], -1.23456789)
self.assertAlmostEqual(dipole[2], 9.87654321)
def testCenterOfMassToken(self): # fold>>
data = FileSnippets.centerOfMass()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.CenterOfMassToken.match(reader)
self.assertEqual(token.__class__, Tokens.CenterOfMassToken)
self.assertEqual(reader.currentPos(), start_pos + 1)
self.assertEqual(type(token.centerOfMass()), type(()))
self.assertEqual(len(token.centerOfMass()), 3)
self.assertEqual(token.centerOfMass()[0], "0.000000")
self.assertEqual(token.centerOfMass()[1], "1.000000")
self.assertEqual(token.centerOfMass()[2], "1.223609")
def testNormalModesEigenvaluesToken(self): # fold>>
data = FileSnippets.normalModesEigenvalues()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.NormalModesEigenvaluesToken.match(reader)
self.assertEqual(token.__class__, Tokens.NormalModesEigenvaluesToken)
self.assertEqual(reader.currentPos(), start_pos + 10)
self.assertEqual(len(token.values()), 6)
for index, correct_value in enumerate([
1.279649E-42, 1.279649E-42, 4.094095E-04, 9.790871E-44,
9.790871E-44, -1.212226E-21
]):
self.assertAlmostEqual(token.values()[index], correct_value)
def testIsotopicMassesToken(self): # fold>>
data = FileSnippets.isotopicMasses()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.IsotopicMassesToken.match(reader)
self.assertEqual(token.__class__, Tokens.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], ("O1", "", "15.994915"))
self.assertEqual(atom_list[1], ("H1", "1", "1.007825"))
self.assertEqual(atom_list[2], ("H1", "2", "1.007825"))
self.assertEqual(atom_list[3], ("C1", "", "12.000000"))
def testOptimizationInfoToken2(self): # fold>>
data = FileSnippets.optimizationInfo2()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.OptimizationInfoToken.match(reader)
self.assertEqual(token.__class__, Tokens.OptimizationInfoToken)
self.assertEqual(reader.currentPos(), start_pos + 11)
self.assertEqual(token.iteration(), 1)
self.assertEqual(token.endOfOptimization(), True)
self.assertEqual(token.energy(), "-113.984495")
self.assertEqual(token.energyChange(), "-0.051859")
self.assertEqual(token.gradientNorm(), "0.030306")
self.assertEqual(token.stepNorm(), "0.030552")
self.assertEqual(token.trustRadius(), "0.584403")
self.assertEqual(token.totalHessianIndex(), 0)
def testOptimizationInfoToken(self): # fold>>
data = FileSnippets.optimizationInfo()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.OptimizationInfoToken.match(reader)
self.assertEqual(token.__class__, Tokens.OptimizationInfoToken)
self.assertEqual(reader.currentPos(), start_pos + 10)
self.assertEqual(token.iteration(), 0)
self.assertEqual(token.endOfOptimization(), False)
self.assertEqual(token.energy(), "-113.932636")
self.assertEqual(token.energyChange(), None)
self.assertEqual(token.gradientNorm(), "0.567825")
self.assertEqual(token.stepNorm(), "0.487002")
self.assertEqual(token.trustRadius(), "0.500000")
self.assertEqual(token.totalHessianIndex(), 0)
def testAtomsAndBasisSetsToken(self): # fold>>
data = FileSnippets.atomsAndBasisSetsTable()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.AtomsAndBasisSetsToken.match(reader)
self.assertEqual(token.__class__, Tokens.AtomsAndBasisSetsToken)
self.assertEqual(reader.currentPos(), start_pos + 22)
self.assertEqual(token.totalNumberOfAtoms(), 10)
self.assertEqual(token.numOfAtomTypes(), 2)
self.assertEqual(len(token.atomDataList()), 10)
self.assertEqual(token.atomDataList()[0][0], "H1")
self.assertEqual(token.atomDataList()[0][1], 1)
self.assertEqual(token.atomDataList()[0][2], 1)
self.assertEqual(token.atomDataList()[0][3], 7)
self.assertEqual(token.atomDataList()[0][4], 5)
self.assertEqual(token.atomDataList()[0][5], "[4s1p|2s1p]")
self.assertEqual(token.atomDataList()[5][0], "H6")
self.assertEqual(token.atomDataList()[5][1], 1)
self.assertEqual(token.atomDataList()[5][2], 1)
self.assertEqual(token.atomDataList()[5][3], 7)
self.assertEqual(token.atomDataList()[5][4], 5)
self.assertEqual(token.atomDataList()[5][5], "[4s1p|2s1p]")
self.assertEqual(token.atomDataList()[6][0], "C1")
self.assertEqual(token.atomDataList()[6][1], 1)
self.assertEqual(token.atomDataList()[6][2], 6)
self.assertEqual(token.atomDataList()[6][3], 26)
self.assertEqual(token.atomDataList()[6][4], 14)
self.assertEqual(token.atomDataList()[6][5], "[9s4p1d|3s2p1d]")
self.assertEqual(token.atomDataList()[9][0], "C4")
self.assertEqual(token.atomDataList()[9][1], 1)
self.assertEqual(token.atomDataList()[9][2], 6)
self.assertEqual(token.atomDataList()[9][3], 26)
self.assertEqual(token.atomDataList()[9][4], 14)
self.assertEqual(token.atomDataList()[9][5], "[9s4p1d|3s2p1d]")
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")
def testHOMOLUMOSeparationToken(self): # fold>>
data = FileSnippets.HomoLumoSeparation()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.HOMOLUMOSeparationToken.match(reader)
self.assertEqual(token.__class__, Tokens.HOMOLUMOSeparationToken)
self.assertEqual(reader.currentPos(), start_pos + 4)
lumo_energy = token.LUMOEnergy()
homo_energy = token.HOMOEnergy()
lumo_symmetry = token.LUMOSymmetry()
homo_symmetry = token.HOMOSymmetry()
gap = token.gap()
self.assertAlmostEqual(lumo_energy, 0.01936070)
self.assertEqual(lumo_symmetry, 1)
self.assertEqual(homo_symmetry, 1)
self.assertAlmostEqual(homo_energy, -0.28830940)
self.assertAlmostEqual(gap, 0.30767010)
def testBondLengthsToken(self): # fold>>
data = FileSnippets.bondLengths()
writeToTestFile(data)
reader = FileReader.FileReader(testFilePath())
start_pos = reader.currentPos()
token = Tokens.BondLengthsToken.match(reader)
self.assertEqual(token.__class__, Tokens.BondLengthsToken)
self.assertEqual(reader.currentPos(), start_pos + 15)
self.assertEqual(len(token.atomList()), 9)
self.assertEqual(token.atomList()[0][0][0], "C2")
self.assertEqual(token.atomList()[0][0][1], "1")
self.assertEqual(token.atomList()[0][1][0], "H1")
self.assertEqual(token.atomList()[0][1][1], "1")
self.assertEqual(token.atomList()[0][2], "1.091176")
self.assertEqual(token.atomList()[8][0][0], "C4")
self.assertEqual(token.atomList()[8][0][1], "2")
self.assertEqual(token.atomList()[8][1][0], "C4")
self.assertEqual(token.atomList()[8][1][1], "1")
self.assertEqual(token.atomList()[8][2], "1.460430")
def testParseBasisSection(self): # fold>>
filename = os.path.join(moduleDir(), "HSO2POEtg3.zmat")
f = FileReader.FileReader(filename)
zmat = [('O', '1'), ('C', '2', '1', '1.19576559'),
('C', '3', '2', '1.53312447', '1', '118.33351953'),
('S', '4', '3', '1.80206569', '2', '111.78682756', '1',
'75.67592699'),
('P', '5', '3', '1.8448968', '2', '111.57603219', '4',
'-128.40691686'),
('H', '6', '3', '1.08199628', '2', '111.51694325', '4',
'113.3724925'),
('C', '7', '4', '1.76839634', '3', '108.02130357', '2',
'-62.30804556'),
('H', '8', '7', '1.07858004', '4', '109.3110954', '3',
'62.46718009'),
('H', '9', '7', '1.08259096', '4', '104.79349303', '8',
'118.66525397'),
('H', '10', '7', '1.07869792', '4', '109.13117206', '8',
'-121.94534813'),
('C', '11', '2', '1.48957644', '1', '121.74447654', '3',
'-177.95494878'),
('C', '12', '11', '1.39340179', '2', '117.41320957', '1',
'21.21675983'),
('C', '13', '11', '1.39044518', '2', '122.97326956', '12',
'-178.44654244'),
('C', '14', '12', '1.38054101', '11', '120.26266887', '2',
'-179.79472963'),
('C', '15', '13', '1.38471258', '11', '120.01221455', '2',
'178.86904242'),
('C', '16', '14', '1.38765396', '12', '119.84605838', '11',
'1.05496966'),
('H', '17', '12', '1.07358923', '11', '119.05794639', '14',
'-179.76567536'),
('H', '18', '13', '1.07323301', '11', '120.82810526', '15',
'-177.24354928'),
('H', '19', '14', '1.07512119', '12', '119.9917391', '16',
'179.73244443'),
('H', '20', '15', '1.07486465', '13', '119.72327648', '11',
'-179.11647443'),
('H', '21', '16', '1.07568689', '14', '119.90669975', '12',
'179.68183354'),
('O', '22', '4', '1.43815155', '3', '105.58712546', '7',
'116.05379021'),
('O', '23', '4', '1.43879487', '3', '105.92258212', '7',
'-116.43966678'),
('O', '24', '5', '1.45504444', '3', '115.24875957', '2',
'87.05344984'),
('O', '25', '5', '1.57337162', '3', '101.05663993', '24',
'-126.17156573'),
('O', '26', '5', '1.56849371', '3', '103.4496195', '24',
'127.71831196'),
('C', '27', '25', '1.42894607', '5', '122.33914213', '3',
'124.70856793'),
('C', '28', '26', '1.43261165', '5', '123.98317478', '3',
'-109.45854506'),
('C', '29', '27', '1.54', '25', '109.86517848', '5',
'67.71385394'),
('H', '30', '27', '1.07949168', '25', '110.12220894', '29',
'-121.59454892'),
('H', '31', '27', '1.0787856', '25', '105.9007008', '29',
'119.03753102'),
('C', '32', '28', '1.54', '26', '106.016903', '5',
'-155.75576458'),
('H', '33', '28', '1.07811168', '26', '109.22613503', '32',
'-119.44715865'),
('H', '34', '28', '1.07960213', '26', '110.12358948', '32',
'119.3672904'),
('H', '35', '29', '1.08', '27', '110.02', '25', '179.0'),
('H', '36', '29', '1.08', '27', '110.02', '35', '120.0'),
('H', '37', '29', '1.08', '27', '110.02', '35', '-120.0'),
('H', '38', '32', '1.08', '28', '110.02', '26', '179.0'),
('H', '39', '32', '1.08', '28', '110.02', '38', '120.0'),
('H', '40', '32', '1.08', '28', '110.02', '38', '-120.0')]
basis = zmatmodule._parseBasisSection(f, zmat)
valid_data = {
1: 'ziopeppe',
2: 'ziopeppe',
3: 'ziopeppe',
4: 'ziopeppe',
5: 'ziopeppe',
6: 'ziopeppe',
7: 'ziopeppe',
8: 'ziopeppe',
9: 'ziopeppe',
10: 'ziopeppe',
11: 'ziopeppe',
12: 'ziopeppe',
13: 'ziopeppe',
14: 'ziopeppe',
15: 'ziopeppe',
16: 'ziopeppe',
17: 'ziopeppe',
18: 'ziopeppe',
19: 'ziopeppe',
20: 'ziopeppe',
21: 'ziopeppe',
22: 'ziopeppe',
23: 'ziopeppe',
24: 'ziopeppe',
25: 'ziopeppe',
26: 'ziopeppe',
27: 'ziopeppe',
28: 'ziopeppe',
29: 'ziopeppe',
30: 'ziopeppe',
31: 'ziopeppe',
32: 'ziopeppe',
33: 'ziopeppe',
34: 'ziopeppe',
35: 'ziopeppe',
36: 'ziopeppe',
37: 'ziopeppe',
38: 'ziopeppe',
39: 'ziopeppe',
40: 'ziopeppe'
}
self.assertEqual(len(basis.keys()), len(valid_data.keys()))
for key, value in basis.items():
self.assertEqual(valid_data.has_key(key), True)
self.assertEqual(valid_data[key], value)
f.close()
def testParseParametersSection(self): # fold>>
filename = os.path.join(moduleDir(), "HSO2POEtg3.zmat")
f = FileReader.FileReader(filename)
params = zmatmodule._parseParametersSection(f)
valid_data = {
'R38': '1.08',
'R39': '1.08',
'R34': '1.07960213',
'R35': '1.08',
'R36': '1.08',
'R37': '1.08',
'R30': '1.07949168',
'R31': '1.0787856',
'R32': '1.54',
'R33': '1.07811168',
'R4': '1.80206569',
'R5': '1.8448968',
'R6': '1.08199628',
'R7': '1.76839634',
'R2': '1.19576559',
'R3': '1.53312447',
'R8': '1.07858004',
'R9': '1.08259096',
'R16': '1.38765396',
'R17': '1.07358923',
'R14': '1.38054101',
'R15': '1.38471258',
'R12': '1.39340179',
'R13': '1.39044518',
'R10': '1.07869792',
'R11': '1.48957644',
'R18': '1.07323301',
'R19': '1.07512119',
'A40': '110.02',
'D14': '-179.79472963',
'D15': '178.86904242',
'D16': '1.05496966',
'D17': '-179.76567536',
'D10': '-121.94534813',
'D11': '-177.95494878',
'D12': '21.21675983',
'D13': '-178.44654244',
'D18': '-177.24354928',
'D19': '179.73244443',
'A33': '109.22613503',
'A32': '106.016903',
'A31': '105.9007008',
'A30': '110.12220894',
'A37': '110.02',
'A36': '110.02',
'A35': '110.02',
'A34': '110.12358948',
'A39': '110.02',
'A38': '110.02',
'D29': '67.71385394',
'D28': '-109.45854506',
'D21': '179.68183354',
'D20': '-179.11647443',
'D23': '-116.43966678',
'D22': '116.05379021',
'D25': '-126.17156573',
'D24': '87.05344984',
'D27': '124.70856793',
'D26': '127.71831196',
'A20': '119.72327648',
'A21': '119.90669975',
'A22': '105.58712546',
'A23': '105.92258212',
'A24': '115.24875957',
'A25': '101.05663993',
'A26': '103.4496195',
'A27': '122.33914213',
'A28': '123.98317478',
'A29': '109.86517848',
'R40': '1.08',
'D38': '179.0',
'D39': '120.0',
'D36': '120.0',
'D37': '-120.0',
'D34': '119.3672904',
'D35': '179.0',
'D32': '-155.75576458',
'D33': '-119.44715865',
'D30': '-121.59454892',
'D31': '119.03753102',
'A15': '120.01221455',
'A14': '120.26266887',
'A17': '119.05794639',
'A16': '119.84605838',
'A11': '121.74447654',
'A10': '109.13117206',
'A13': '122.97326956',
'A12': '117.41320957',
'A19': '119.9917391',
'A18': '120.82810526',
'A3': '118.33351953',
'A5': '111.57603219',
'A4': '111.78682756',
'A7': '108.02130357',
'A6': '111.51694325',
'A9': '104.79349303',
'A8': '109.3110954',
'R29': '1.54',
'R28': '1.43261165',
'R27': '1.42894607',
'R26': '1.56849371',
'D40': '-120.0',
'R25': '1.57337162',
'R24': '1.45504444',
'D8': '62.46718009',
'D9': '118.66525397',
'D6': '113.3724925',
'D7': '-62.30804556',
'D4': '75.67592699',
'D5': '-128.40691686',
'R23': '1.43879487',
'R22': '1.43815155',
'R21': '1.07568689',
'R20': '1.07486465'
}
self.assertEqual(len(params.keys()), len(valid_data.keys()))
for key, value in params.items():
self.assertEqual(valid_data.has_key(key), True)
self.assertEqual(valid_data[key], value)
f.close()
def parseFile(self, infile): # fold>>
self.__infile = FileReader.FileReader(infile)
self.__parameters = _parseParametersSection(self.__infile)
self.__zmatrix = _parseZMatrixSection(self.__infile, self.__parameters)
self.__basis = _parseBasisSection(self.__infile, self.__zmatrix)
self.__symmetries = _parseSymmetrySection(self.__infile)
def testCurrentPos(self): # fold>>
f = FileReader.FileReader(os.path.join(moduleDir(), "testfile.txt"))
self.assertEqual(f.currentPos(), -1)
f[1]
self.assertEqual(f.currentPos(), 1)
def testCurrentLine(self): # fold>>
f = FileReader.FileReader(os.path.join(moduleDir(), "testfile.txt"))
self.assertEqual(f.currentLine(), '')
f[1]
# now we're at line 1
self.assertEqual(f.currentLine(), "2nd line\n")
def testGetItemCurrentPos(self): # fold>>
f = FileReader.FileReader(os.path.join(moduleDir(), "testfile.txt"))
l = f[2]
self.assertEqual(f.currentPos(), 2)
def testLen(self): # fold>>
f = FileReader.FileReader(os.path.join(moduleDir(), "testfile.txt"))
self.assertEqual(len(f), 3)
f.close()