def test_simple_constructor(self): u1 = UnitCell() self.assertEquals(u1.a1(), 1) self.assertEquals(u1.alpha(), 90) u2 = UnitCell(3,4,5) self.assertAlmostEquals(u2.b1(),1./3., 10) self.assertAlmostEquals(u2.alphastar(), 90, 10) u4 = u2 self.assertAlmostEquals(u4.volume(),1./u2.recVolume(),10) u2.seta(3); self.assertAlmostEquals(u2.a(),3,10)
def test_simple_constructor(self): u1 = UnitCell() self.assertEquals(u1.a1(), 1) self.assertEquals(u1.alpha(), 90) u2 = UnitCell(3, 4, 5) self.assertAlmostEquals(u2.b1(), 1. / 3., 10) self.assertAlmostEquals(u2.alphastar(), 90, 10) u4 = u2 self.assertAlmostEquals(u4.volume(), 1. / u2.recVolume(), 10) u2.seta(3) self.assertAlmostEquals(u2.a(), 3, 10)
def test_to_string(self): unit = UnitCell(3, 3, 3) expected_str = "UnitCell with lattice parameters: a = 3 b = 3 c = 3 "\ "alpha = 90 beta = 90 gamma = 90" expected_repr = "UnitCell(3, 3, 3, 90, 90, 90)" self.assertEqual(expected_str, str(unit)) self.assertEqual(expected_repr, unit.__repr__()) newUnit = eval(unit.__repr__()) self.assertEqual(unit.a(), newUnit.a()) self.assertEqual(unit.b(), newUnit.b()) self.assertEqual(unit.c(), newUnit.c()) self.assertEqual(unit.alpha(), newUnit.alpha()) self.assertEqual(unit.beta(), newUnit.beta()) self.assertEqual(unit.gamma(), newUnit.gamma())
def test_to_string(self): unit = UnitCell(3,3,3) expected_str = "UnitCell with lattice parameters: a = 3 b = 3 c = 3 "\ "alpha = 90 beta = 90 gamma = 90" expected_repr = "UnitCell(3, 3, 3, 90, 90, 90)" self.assertEqual(expected_str, str(unit)) self.assertEqual(expected_repr, unit.__repr__()) newUnit = eval(unit.__repr__()) self.assertEqual(unit.a(), newUnit.a()) self.assertEqual(unit.b(), newUnit.b()) self.assertEqual(unit.c(), newUnit.c()) self.assertEqual(unit.alpha(), newUnit.alpha()) self.assertEqual(unit.beta(), newUnit.beta()) self.assertEqual(unit.gamma(), newUnit.gamma())