def __init__(self, title='Unnamed'): self._title = str(title) self._n_atoms = 0 self._coords = None self._hv = None self._sn2i = None self._timestamps = None self._kdtrees = None self._bmap = None self._bonds = None self._cslabels = [] self._acsi = None self._n_csets = 0 self._data = dict([(field.var, None) for field in ATOMIC_FIELDS.itervalues()])