def setUp(self): """Set up for every test""" self.g = Gamessifier() self.formaldehyde_xyz = Molecule([['O', [0, 1.394, 0]], ['C', [0, 0, 0]], ['H', [0.994, -0.492, 0]], ['H', [-0.994, -0.492, 0]]])
def test_getsetdeleqinsert(self): """Test getting, setting and deleting atoms""" self.assertEqual(self.water[0][0], 'H') self.assertTrue(all(self.water[0][1] == np.array([0, 0, 0]))) del self.water[1] self.assertEqual(self.water[1][0], 'H') self.assertTrue(all(self.water[1][1] == np.array([0, 1, 1]))) self.water[0] = ['H', [0, 0, 0]] self.water[1] = ['H', [0, -1, 1]] self.assertEqual(self.water[1][0], 'H') self.assertTrue(all(self.water[1][1] == np.array([0, -1, 1]))) self.water.insert(1, 'O', [0, 0, 1]) self.assertEqual(self.water[1][0], 'O') self.assertTrue(all(self.water[1][1] == np.array([0, 0, 1]))) self.assertEqual(self.water[2][0], 'H') self.assertTrue(all(self.water[2][1] == np.array([0, -1, 1]))) new_water = Molecule([['H', [0, 0, 0]], ['O', [0, 0, 1]], ['H', [0, -1, 1]]]) self.assertEqual(self.water, new_water)
def setUp(self): """Set up for every test""" self.water_geom = [['H', [0, 0, 0]], ['O', [0, 0, 1]], ['H', [0, 1, 1]]] self.water = Molecule(self.water_geom)