def load_formatted_data(self):
"""
Loads S from an hdf file.
@return: 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(AbinsModules.AbinsConstants.FUNDAMENTALS,
self._quantum_order_num + AbinsModules.AbinsConstants.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 = AbinsModules.SData(temperature=self._temperature, sample_form=self._sample_form)
s_data.set(items=data["datasets"]["data"])
return s_data
def _calculate_s_powder_1d(self, powder_data=None):
"""
Calculates 1D S for the powder case.
@param powder_data: object of type PowderData with mean square displacements and Debye-Waller factors for
the case of powder
@return: object of type SData with 1D dynamical structure factors for the powder case
"""
s_data = AbinsModules.SData(temperature=self._temperature, sample_form=self._sample_form)
self._powder_atoms_data = powder_data.extract()
data = self._calculate_s_powder_over_atoms()
data.update({"frequencies": self._frequencies})
s_data.set(items=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 = AbinsModules.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
