def test_crystal_structure_handling(self):
sample = self._ws.sample()
self.assertEquals(sample.hasCrystalStructure(), False)
self.assertRaises(RuntimeError, sample.getCrystalStructure)
cs = CrystalStructure('5.43 5.43 5.43',
'F d -3 m',
'Si 0 0 0 1.0 0.01')
sample.setCrystalStructure(cs)
self.assertEquals(sample.hasCrystalStructure(), True)
cs_from_sample = sample.getCrystalStructure()
self.assertEquals(cs.getSpaceGroup().getHMSymbol(), cs_from_sample.getSpaceGroup().getHMSymbol())
self.assertEquals(cs.getUnitCell().a(), cs_from_sample.getUnitCell().a())
self.assertEquals(len(cs.getScatterers()), len(cs_from_sample.getScatterers()))
self.assertEquals(cs.getScatterers()[0], cs_from_sample.getScatterers()[0])
sample.clearCrystalStructure()
self.assertEquals(sample.hasCrystalStructure(), False)
self.assertRaises(RuntimeError, sample.getCrystalStructure)
def test_crystal_structure_handling(self):
sample = self._ws.sample()
self.assertEquals(sample.hasCrystalStructure(), False)
self.assertRaises(RuntimeError, sample.getCrystalStructure)
cs = CrystalStructure('5.43 5.43 5.43',
'F d -3 m',
'Si 0 0 0 1.0 0.01')
sample.setCrystalStructure(cs)
self.assertEquals(sample.hasCrystalStructure(), True)
cs_from_sample = sample.getCrystalStructure()
self.assertEquals(cs.getSpaceGroup().getHMSymbol(), cs_from_sample.getSpaceGroup().getHMSymbol())
self.assertEquals(cs.getUnitCell().a(), cs_from_sample.getUnitCell().a())
self.assertEquals(len(cs.getScatterers()), len(cs_from_sample.getScatterers()))
self.assertEquals(cs.getScatterers()[0], cs_from_sample.getScatterers()[0])
sample.clearCrystalStructure()
self.assertEquals(sample.hasCrystalStructure(), False)
self.assertRaises(RuntimeError, sample.getCrystalStructure)
def test_scatterers(self):
initialString = "Al 1/3 0.454 1/12 1 0.01;Si 0.1 0.2 0.3 0.99 0.1"
structure = CrystalStructure("5.43 5.42 5.41", "F d -3 m", initialString)
scatterers = structure.getScatterers()
self.assertEqual(';'.join(scatterers), initialString)
def test_scatterers(self):
initialString = "Al 1/3 0.454 1/12 1 0.01;Si 0.1 0.2 0.3 0.99 0.1"
structure = CrystalStructure("5.43 5.42 5.41", "F d -3 m",
initialString)
scatterers = structure.getScatterers()
self.assertEqual(';'.join(scatterers), initialString)
