def testSetlat(self):
# "Exception should result if no UBCalculation started")
with pytest.raises(DiffcalcException):
self.ub.setlat('HCl', 2)
self.ub.newub('testing_setlat')
with pytest.raises(TypeError):
self.ub.setlat(1)
with pytest.raises(TypeError):
self.ub.setlat(1, 2)
with pytest.raises(TypeError):
self.ub.setlat('HCl')
self.ub.setlat('NaCl', 1.1)
ubcalc = self.ub.ubcalc
eq_(('NaCl', 1.1, 1.1, 1.1, 90, 90, 90),
ubcalc._state.crystal.getLattice())
self.ub.setlat('NaCl', 1.1, 2.2)
eq_(('NaCl', 1.1, 1.1, 2.2, 90, 90, 90),
ubcalc._state.crystal.getLattice())
self.ub.setlat('NaCl', 1.1, 2.2, 3.3)
eq_(('NaCl', 1.1, 2.2, 3.3, 90, 90, 90),
ubcalc._state.crystal.getLattice())
self.ub.setlat('NaCl', 1.1, 2.2, 3.3, 91)
eq_(('NaCl', 1.1, 2.2, 3.3, 90, 90, 91),
ubcalc._state.crystal.getLattice())
with pytest.raises(TypeError):
self.ub.setlat(('NaCl', 1.1, 2.2, 3.3, 91, 92))
self.ub.setlat('NaCl', 1.1, 2.2, 3.3, 91, 92, 93)
assert_iterable_almost_equal(
('NaCl', 1.1, 2.2, 3.3, 91, 92, 92.99999999999999),
ubcalc._state.crystal.getLattice())
def testSetlat(self):
# "Exception should result if no UBCalculation started")
with pytest.raises(DiffcalcException):
self.ub.setlat('HCl', 2)
self.ub.newub('testing_setlat')
with pytest.raises(TypeError):
self.ub.setlat(1)
with pytest.raises(TypeError):
self.ub.setlat(1, 2)
with pytest.raises(TypeError):
self.ub.setlat('HCl')
self.ub.setlat('NaCl', 1.1)
ubcalc = self.ub.ubcalc
eq_(('NaCl', 1.1, 1.1, 1.1, 90, 90, 90), ubcalc._state.crystal.getLattice())
self.ub.setlat('NaCl', 1.1, 2.2)
eq_(('NaCl', 1.1, 1.1, 2.2, 90, 90, 90), ubcalc._state.crystal.getLattice())
self.ub.setlat('NaCl', 1.1, 2.2, 3.3)
eq_(('NaCl', 1.1, 2.2, 3.3, 90, 90, 90), ubcalc._state.crystal.getLattice())
self.ub.setlat('NaCl', 1.1, 2.2, 3.3, 91)
eq_(('NaCl', 1.1, 2.2, 3.3, 90, 90, 91), ubcalc._state.crystal.getLattice())
with pytest.raises(TypeError):
self.ub.setlat(('NaCl', 1.1, 2.2, 3.3, 91, 92))
self.ub.setlat('NaCl', 1.1, 2.2, 3.3, 91, 92, 93)
assert_iterable_almost_equal(
('NaCl', 1.1, 2.2, 3.3, 91, 92, 92.99999999999999),
ubcalc._state.crystal.getLattice())
def testSetlatInteractive(self):
self.ub.newub('testing_setlatinteractive')
prepareRawInput(['xtal', '1', '2', '3', '91', '92', '93'])
self.ub.setlat()
getLattice = self.ub.ubcalc._state.crystal.getLattice
assert_iterable_almost_equal(
getLattice(), ('xtal', 1., 2., 3., 91, 92, 92.999999999999986))
#Defaults:
prepareRawInput(['xtal', '', '', '', '', '', ''])
self.ub.setlat()
getLattice = self.ub.ubcalc._state.crystal.getLattice
eq_(getLattice(), ('xtal', 1., 1., 1., 90, 90, 90))
def testSetlatInteractive(self):
self.ubcommands.newub('testing_setlatinteractive')
prepareRawInput(['xtal', '1', '2', '3', '91', '92', '93'])
self.ubcommands.setlat()
getLattice = self.ubcommands._ubcalc._state.crystal.getLattice
assert_iterable_almost_equal(getLattice(),
('xtal', 1., 2., 3., 91, 92, 92.999999999999986))
#Defaults:
prepareRawInput(['xtal', '', '', '', '', '', ''])
self.ubcommands.setlat()
getLattice = self.ubcommands._ubcalc._state.crystal.getLattice
eq_(getLattice(), ('xtal', 1., 1., 1., 90, 90, 90))
def testSetlat(self):
# "Exception should result if no UBCalculation started")
self.assertRaises(DiffcalcException, self.ubcommands.setlat, 'HCl', 2)
self.ubcommands.newub('testing_setlat')
self.assertRaises(TypeError, self.ubcommands.setlat, 1)
self.assertRaises(TypeError, self.ubcommands.setlat, 1, 2)
self.assertRaises(TypeError, self.ubcommands.setlat, 'HCl')
self.ubcommands.setlat('NaCl', 1.1)
ubcalc = self.ubcommands._ubcalc
eq_(('NaCl', 1.1, 1.1, 1.1, 90, 90, 90), ubcalc._state.crystal.getLattice())
self.ubcommands.setlat('NaCl', 1.1, 2.2)
eq_(('NaCl', 1.1, 1.1, 2.2, 90, 90, 90), ubcalc._state.crystal.getLattice())
self.ubcommands.setlat('NaCl', 1.1, 2.2, 3.3)
eq_(('NaCl', 1.1, 2.2, 3.3, 90, 90, 90), ubcalc._state.crystal.getLattice())
self.ubcommands.setlat('NaCl', 1.1, 2.2, 3.3, 91)
eq_(('NaCl', 1.1, 2.2, 3.3, 90, 90, 91), ubcalc._state.crystal.getLattice())
self.assertRaises(
TypeError, self.ubcommands.setlat, ('NaCl', 1.1, 2.2, 3.3, 91, 92))
self.ubcommands.setlat('NaCl', 1.1, 2.2, 3.3, 91, 92, 93)
assert_iterable_almost_equal(
('NaCl', 1.1, 2.2, 3.3, 91, 92, 92.99999999999999),
ubcalc._state.crystal.getLattice())
