def setUp(self): """Create a mol-res-spin structure for testing all the object methods.""" # The initial empty structure. self.mol = MoleculeList() # Add a test object to the first molecule, first residue, first spin. self.mol[0].res[0].spin[0].x = 1
def __init__(self): """Set up all the PipeContainer data structures.""" # The molecule-residue-spin object. self.mol = MoleculeList() # The interatomic data object. self.interatomic = InteratomList() # The data pipe type. self.pipe_type = None # Hybrid models. self.hybrid_pipes = []