def _calculate_crystal(self):
_dw_crystal = AbinsModules.CalculateDWSingleCrystal(temperature=self._temperature, abins_data=self._abins_data)
_dw_crystal_data = _dw_crystal.calculate_data()
_crystal_data = AbinsModules.SingleCrystalData()
_crystal_data.set(abins_data=self._abins_data, dw_crystal_data=_dw_crystal_data)
return _crystal_data
def load_data(self):
_data = self.load(list_of_datasets=["dw"])
_num_atoms = _data["datasets"]["dw"].shape[0]
_dw_crystal_data = AbinsModules.DWSingleCrystalData(temperature=self._temperature, num_atoms=_num_atoms)
_dw_crystal_data.set(items=_data["datasets"]["dw"])
_crystal_data = AbinsModules.SingleCrystalData()
_crystal_data.set(abins_data=self._abins_data, dw_crystal_data=_dw_crystal_data)
return _crystal_data
