def test_get_string(self): header = Header.from_string(header_string) struc = header.struct central_atom = 'O' a = Atoms(struc, central_atom, radius=10.) atoms = a.get_string() self.assertEqual(atoms.splitlines()[3].split()[4], central_atom, "failed to create ATOMS string")
def test_get_string(self): header = Header.from_string(header_string) struc = header.struct central_atom = 'O' a = Atoms(struc, central_atom) atoms = a.get_string() self.assertEqual(atoms.splitlines()[3].split()[4], central_atom, "failed to create ATOMS string")