def test_getLatticeSystem(self):
pg_rhombohedral = PointGroupFactory.createPointGroup("3m r")
pg_hexagonal = PointGroupFactory.createPointGroup("3m")
self.assertEqual(pg_rhombohedral.getLatticeSystem(),
PointGroup.LatticeSystem.Rhombohedral)
self.assertEqual(pg_hexagonal.getLatticeSystem(),
PointGroup.LatticeSystem.Hexagonal)
def test_isInvariant_tolerance(self):
pg3barHex = PointGroupFactory.createPointGroup('-3')
pg3barRh = PointGroupFactory.createPointGroup('-3 r')
cellHex = UnitCell(3, 3, 6, 90, 90, 120)
cellRh = UnitCell(3, 3, 3, 75, 75, 75)
self.assertTrue(pg3barHex.isInvariant(cellHex.getG()))
self.assertFalse(pg3barHex.isInvariant(cellRh.getG()))
self.assertTrue(pg3barRh.isInvariant(cellRh.getG()))
self.assertFalse(pg3barRh.isInvariant(cellHex.getG()))
def test_isInvariant_tolerance(self):
pg3barHex = PointGroupFactory.createPointGroup('-3')
pg3barRh = PointGroupFactory.createPointGroup('-3 r')
cellHex = UnitCell(3, 3, 6, 90, 90, 120)
cellRh = UnitCell(3, 3, 3, 75, 75, 75)
self.assertTrue(pg3barHex.isInvariant(cellHex.getG()))
self.assertFalse(pg3barHex.isInvariant(cellRh.getG()))
self.assertTrue(pg3barRh.isInvariant(cellRh.getG()))
self.assertFalse(pg3barRh.isInvariant(cellHex.getG()))
def test_getReflectionFamily(self):
hkl1 = V3D(0, 0, 1)
hkl2 = V3D(-1, 0, 0)
pg = PointGroupFactory.createPointGroup("m-3m")
self.assertEqual(pg.getReflectionFamily(hkl1),
pg.getReflectionFamily(hkl2))
def test_isEquivalent(self):
hkl1 = V3D(1, 1, 1)
hkl2 = V3D(-1, -1, -1)
hkl3 = V3D(-1, -1, 2)
pg = PointGroupFactory.createPointGroup("m-3m")
self.assertTrue(pg.isEquivalent(hkl1, hkl2))
self.assertFalse(pg.isEquivalent(hkl1, hkl3))
def test_isEquivalent(self):
hkl1 = V3D(1, 1, 1)
hkl2 = V3D(-1, -1, -1)
hkl3 = V3D(-1, -1, 2)
pg = PointGroupFactory.createPointGroup("m-3m")
self.assertTrue(pg.isEquivalent(hkl1, hkl2))
self.assertFalse(pg.isEquivalent(hkl1, hkl3))
def test_getEquivalents(self):
hkl1 = V3D(1, 0, 0)
hkl2 = V3D(-1, 0, 0)
pg = PointGroupFactory.createPointGroup("-1")
equivalents = pg.getEquivalents(hkl1)
self.assertTrue(hkl1 in equivalents)
self.assertTrue(hkl2 in equivalents)
self.assertEqual(len(equivalents), 2)
def test_getEquivalents(self):
hkl1 = V3D(1, 0, 0)
hkl2 = V3D(-1, 0, 0)
pg = PointGroupFactory.createPointGroup("-1")
equivalents = pg.getEquivalents(hkl1)
self.assertTrue(hkl1 in equivalents)
self.assertTrue(hkl2 in equivalents)
self.assertEquals(len(equivalents), 2)
def test_to_string(self):
pg = PointGroupFactory.createPointGroup("m-3m")
expected_str = "Point group with:\nLattice system: Cubic"\
"\nCrystal system: Cubic\nSymbol: m-3m"
expected_repr = "PointGroupFactory.createPointGroup(\"m-3m\")"
self.assertEqual(expected_str, str(pg))
self.assertEqual(expected_repr, pg.__repr__())
newPg = eval(pg.__repr__())
self.assertEqual(pg.getHMSymbol(), newPg.getHMSymbol())
def test_to_string(self):
pg = PointGroupFactory.createPointGroup("m-3m")
expected_str = "Point group with:\nLattice system: Cubic"\
"\nCrystal system: Cubic\nSymbol: m-3m"
expected_repr = "PointGroupFactory.createPointGroup(\"m-3m\")"
self.assertEqual(expected_str, str(pg))
self.assertEqual(expected_repr, pg.__repr__())
newPg = eval(pg.__repr__())
self.assertEqual(pg.getHMSymbol(), newPg.getHMSymbol())
def test_getInfo(self):
pg = PointGroupFactory.createPointGroup("m-3m")
self.assertEqual(pg.getName(), "m-3m (Cubic)")
self.assertEqual(pg.getHMSymbol(), "m-3m")
self.assertEqual(pg.getCrystalSystem(), PointGroup.CrystalSystem.Cubic)
def _get_point_group(self, space_group):
return PointGroupFactory.createPointGroup(space_group[1:].replace('_', '/'))
def _get_point_group(self, space_group):
return PointGroupFactory.createPointGroup(space_group[1:].replace(
'_', '/'))
def test_getInfo(self):
pg = PointGroupFactory.createPointGroup("m-3m")
self.assertEquals(pg.getName(), "m-3m (Cubic)")
self.assertEquals(pg.getHMSymbol(), "m-3m")
self.assertEquals(pg.getCrystalSystem(), PointGroup.CrystalSystem.Cubic)
def test_creation(self):
self.assertRaises(ValueError, PointGroupFactory.createPointGroup,
"none")
PointGroupFactory.createPointGroup("m-3m")
def test_creation(self):
self.assertRaises(ValueError, PointGroupFactory.createPointGroup, "none")
PointGroupFactory.createPointGroup("m-3m")
def test_getLatticeSystem(self):
pg_rhombohedral = PointGroupFactory.createPointGroup("3m r")
pg_hexagonal = PointGroupFactory.createPointGroup("3m")
self.assertEquals(pg_rhombohedral.getLatticeSystem(), PointGroup.LatticeSystem.Rhombohedral)
self.assertEquals(pg_hexagonal.getLatticeSystem(), PointGroup.LatticeSystem.Hexagonal)
def test_getReflectionFamily(self):
hkl1 = V3D(0, 0, 1)
hkl2 = V3D(-1, 0, 0)
pg = PointGroupFactory.createPointGroup("m-3m")
self.assertEquals(pg.getReflectionFamily(hkl1), pg.getReflectionFamily(hkl2))