def testDipoleMomentComponentsTokenNotMatching(self): # fold>>
data = filesnippets.optimizationNextGeometry()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
token = tokentypes.DipoleMomentComponentsToken.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 testOptimizationNextGeometryToken(self): # fold>>
data = filesnippets.optimizationNextGeometry()
writeToTestFile(data)
reader = io.FileReader(testFilePath())
start_pos = reader.currentPos()
token = tokentypes.OptimizationNextGeometryToken.match(reader, [])
self.assertEqual(token.__class__, tokentypes.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].__class__, units.Quantity)
self.assertEqual(atom_list[0][2][0], 0.0000000000*units.bohr)
self.assertEqual(atom_list[0][2][1], 0.0000000000*units.bohr)
self.assertEqual(atom_list[0][2][2], 0.0680928675*units.bohr)
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][0], 0.0000000000*units.bohr)
self.assertEqual(atom_list[1][2][1], -1.7554324515*units.bohr)
self.assertEqual(atom_list[1][2][2], 3.4700805319*units.bohr)
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][0], 0.0000000000*units.bohr)
self.assertEqual(atom_list[2][2][1], 1.7554324515*units.bohr)
self.assertEqual(atom_list[2][2][2], 3.4700805319*units.bohr)
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][0], 0.0000000000*units.bohr)
self.assertEqual(atom_list[3][2][1], 0.0000000000*units.bohr)
self.assertEqual(atom_list[3][2][2], 2.3521294415*units.bohr)
