def test_s_data(self):
abins.parameters.sampling['min_wavenumber'] = 100
abins.parameters.sampling['max_wavenumber'] = 150
s_data = abins.SData(temperature=10, sample_form='Powder')
s_data.set_bin_width(10)
s_data.set({
'frequencies': np.linspace(105, 145, 5),
'atom_1': {
's': {
'order_1': np.array([
0.,
0.001,
1.,
1.,
0.,
0.,
])
}
}
})
with self.assertRaises(AssertionError):
with self.assertLogs(logger=self.logger, level='WARNING'):
s_data.check_thresholds(logger=self.logger)
abins.parameters.sampling['s_absolute_threshold'] = 0.5
with self.assertLogs(logger=self.logger, level='WARNING'):
s_data.check_thresholds(logger=self.logger)
def _calculate_s_powder_1d(self):
"""
Calculates 1D S for the powder case.
:returns: object of type SData with 1D dynamical structure factors for the powder case
"""
data = self._calculate_s_powder_over_k()
s_data = abins.SData(temperature=self._temperature,
sample_form=self._sample_form,
frequencies=self._frequencies,
data=data)
return s_data
def load_formatted_data(self):
"""
Loads S from an hdf file.
:returns: object of type SData.
"""
data = self._clerk.load(
list_of_datasets=["data"],
list_of_attributes=["filename", "order_of_quantum_events"])
if self._quantum_order_num > data["attributes"][
"order_of_quantum_events"]:
raise ValueError(
"User requested a larger number of quantum events to be included in the simulation "
"then in the previous calculations. S cannot be loaded from the hdf file."
)
if self._quantum_order_num < data["attributes"][
"order_of_quantum_events"]:
self._report_progress("""
User requested a smaller number of quantum events than in the previous calculations.
S Data from hdf file which corresponds only to requested quantum order events will be
loaded.""")
temp_data = {
"frequencies": data["datasets"]["data"]["frequencies"]
}
# load atoms_data
n_atom = len([
key for key in data["datasets"]["data"].keys() if "atom" in key
])
for i in range(n_atom):
temp_data["atom_%s" % i] = {"s": dict()}
for j in range(FUNDAMENTALS,
self._quantum_order_num + S_LAST_INDEX):
temp_val = data["datasets"]["data"]["atom_%s" %
i]["s"]["order_%s" % j]
temp_data["atom_%s" % i]["s"].update(
{"order_%s" % j: temp_val})
# reduce the data which is loaded to only this data which is required by the user
data["datasets"]["data"] = temp_data
s_data = abins.SData(temperature=self._temperature,
sample_form=self._sample_form)
s_data.set_bin_width(width=self._bin_width)
s_data.set(items=data["datasets"]["data"])
return s_data
def _calculate_s_powder_1d(self):
"""
Calculates 1D S for the powder case.
:returns: object of type SData with 1D dynamical structure factors for the powder case
"""
# calculate data
data = self._calculate_s_powder_over_k()
data.update({"frequencies": self._frequencies})
# put data to SData object
s_data = abins.SData(temperature=self._temperature,
sample_form=self._sample_form)
s_data.set_bin_width(width=self._bin_width)
s_data.set(items=data)
return s_data