def setData(self, label, data):
"""Store atomic *data* under *label*, which must:
* start with a letter
* contain only alphanumeric characters and underscore
* not be a reserved word (see :func:`.listReservedWords`)
*data* must be a :func:`list` or a :class:`~numpy.ndarray` and its
length must be equal to the number of atoms. If the dimension of the
*data* array is 1, i.e. ``data.ndim==1``, *label* may be used to make
atom selections, e.g. ``"label 1 to 10"`` or ``"label C1 C2"``. Note
that, if data with *label* is present, it will be overwritten."""
label = checkLabel(label)
if isscalar(data):
data = [data] * self._n_csets
data = asarray(data)
ndim, dtype, shape = data.ndim, data.dtype, data.shape
if ndim == 1 and dtype == bool:
raise TypeError('1 dimensional boolean arrays are not '
'accepted, use `setFlags` instead')
if len(data) != self._n_csets:
raise ValueError('len(data) must match number of coordinate sets')
self._data[label] = data
def setData(self, label, data):
"""Store atomic *data* under *label*, which must:
* start with a letter
* contain only alphanumeric characters and underscore
* not be a reserved word (see :func:`.listReservedWords`)
*data* must be a :func:`list` or a :class:`~numpy.ndarray` and its
length must be equal to the number of atoms. If the dimension of the
*data* array is 1, i.e. ``data.ndim==1``, *label* may be used to make
atom selections, e.g. ``"label 1 to 10"`` or ``"label C1 C2"``. Note
that, if data with *label* is present, it will be overwritten."""
label = checkLabel(label)
if isscalar(data):
data = [data] * self._n_csets
data = asarray(data)
ndim, dtype, shape = data.ndim, data.dtype, data.shape
if ndim == 1 and dtype == bool:
raise TypeError('1 dimensional boolean arrays are not '
'accepted, use `setFlags` instead')
if len(data) != self._n_csets:
raise ValueError('len(data) must match number of coordinate sets')
self._data[label] = data