def test_remove_atoms(self): # This will remove the first and last molecules mols = self._make_molecules() system = System(mols) system.remove_atoms([0, 1, 11]) assert_eqbonds(system.bonds, [[0, 1], [0, 2], [3, 4], [3, 5]]) assert_npequal(system.type_array, np.array(["O", "H", "H", "O", "H", "H"], dtype="object"))
def test_remove_atoms(self): # This will remove the first and last molecules mols = self._make_molecules() system = System(mols) system.remove_atoms([0, 1, 11]) assert_eqbonds(system.bonds, [[0, 1], [0, 2], [3, 4], [3, 5]]) assert_npequal( system.type_array, np.array(['O', 'H', 'H', 'O', 'H', 'H'], dtype='object'))