Beispiel #1
0
    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)
Beispiel #2
0
    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)