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)
