def test_sample_form(self):
sample_form = 'Polycrystalline'
s_data = SData(sample_form=sample_form,
data=self.sample_data,
frequencies=self.frequencies)
self.assertEqual(sample_form, s_data.get_sample_form())
with self.assertRaises(ValueError):
s_data.check_known_sample_form()
# Check should pass for 'Powder'
powder_data = SData(sample_form='Powder',
data=self.sample_data,
frequencies=self.frequencies)
powder_data.check_known_sample_form()
def _broaden_sdata(self, sdata: SData,
broadening_scheme: str = 'auto') -> SData:
"""
Apply instrumental broadening to scattering data
"""
sdata_dict = sdata.extract()
frequencies = sdata_dict['frequencies']
del sdata_dict['frequencies']
for atom_key in sdata_dict:
for order_key in sdata_dict[atom_key]['s']:
_, sdata_dict[atom_key]['s'][order_key] = (
self._instrument.convolve_with_resolution_function(
frequencies=frequencies, bins=self._bins,
s_dft=sdata_dict[atom_key]['s'][order_key],
scheme=broadening_scheme))
return SData(data=sdata_dict, frequencies=self._bin_centres,
temperature = sdata.get_temperature(),
sample_form = sdata.get_sample_form())
def _broaden_sdata(self,
sdata: SData,
broadening_scheme: str = 'auto') -> SData:
"""
Apply instrumental broadening to scattering data
If the data is 2D, process line-by-line.
(There is room for improvement, by reworking all the broadening
implementations to accept 2-D input.)
"""
sdata_dict = sdata.extract()
frequencies = sdata_dict['frequencies']
del sdata_dict['frequencies']
if 'q_bins' in sdata_dict:
del sdata_dict['q_bins']
for atom_key in sdata_dict:
for order_key, s_dft in sdata_dict[atom_key]['s'].items():
if len(s_dft.shape) == 1:
_, sdata_dict[atom_key]['s'][order_key] = (
self._instrument.convolve_with_resolution_function(
frequencies=frequencies,
bins=self._bins,
s_dft=s_dft,
scheme=broadening_scheme))
else: # 2-D data, broaden one line at a time
for q_i, s_dft_row in enumerate(
sdata_dict[atom_key]['s'][order_key]):
_, sdata_dict[atom_key]['s'][order_key][q_i] = (
self._instrument.convolve_with_resolution_function(
frequencies=frequencies,
bins=self._bins,
s_dft=s_dft_row,
scheme=broadening_scheme))
return SData(data=sdata_dict,
frequencies=self._bin_centres,
temperature=sdata.get_temperature(),
sample_form=sdata.get_sample_form(),
q_bins=sdata.get_q_bins())