def callResetSettings(self):
if ConfirmDialog.confirmed(parent=self,
message="Confirm Reset of the Fields?"):
try:
self.resetSettings()
except:
pass
def generate_reflections(self):
if self.widget.populate_parameter_in_widget(self, "a", "").function:
QMessageBox.critical(
self, "Error",
"a0 value is a function, generation is not possibile",
QMessageBox.Ok)
return
if not self.reflections is None and not self.reflections.strip() == "":
if not ConfirmDialog.confirmed(
self, "Confirm overwriting of exisiting reflections?"):
return
if self.limit_type == 0:
list = list_of_s_bragg(self.a,
symmetry=self.cb_symmetry.currentText())
elif self.limit_type == 1:
list = list_of_s_bragg(self.a,
symmetry=self.cb_symmetry.currentText(),
n_peaks=int(self.limit))
elif self.limit_type == 2:
if not self.widget.fit_global_parameters is None \
and not self.widget.fit_global_parameters.fit_initialization is None \
and not self.widget.fit_global_parameters.fit_initialization.diffraction_patterns is None \
and not self.widget.fit_global_parameters.fit_initialization.diffraction_patterns[self.index].wavelength.function:
wavelength = self.widget.fit_global_parameters.fit_initialization.diffraction_patterns[
self.index].wavelength.value
list = list_of_s_bragg(self.a,
symmetry=self.cb_symmetry.currentText(),
s_max=Utilities.s(
numpy.radians(self.limit / 2),
wavelength))
else:
QMessageBox.critical(
self, "Error",
"No wavelenght is available, 2theta limit is not possibile",
QMessageBox.Ok)
return
text = ""
for index in range(0, len(list)):
h = list[index][0][0]
k = list[index][0][1]
l = list[index][0][2]
text += Reflection(
h, k, l,
FitParameter(
parameter_name="I" + str(h) + str(k) + str(l),
value=1000,
boundary=Boundary(min_value=0.0))).to_text() + "\n"
self.text_area.setText(text)
def send_debye_waller(self):
try:
if not self.fit_global_parameters is None:
send_data = True
if self.use_debye_waller_factor == 1 and not self.debye_waller_factor_function == 1:
congruence.checkStrictlyPositiveNumber(
self.debye_waller_factor, "B")
if self.fit_global_parameters.fit_initialization.crystal_structures is None:
raise ValueError(
"Add Crystal Structure(s) before this widget")
if not self.fit_global_parameters.fit_initialization.crystal_structures[
0].use_structure:
send_data = ConfirmDialog.confirmed(
parent=self,
message=
"Debye-Waller factor is better refined when the structural model is activated.\nProceed anyway?"
)
if send_data:
debye_waller_factor = None if self.use_debye_waller_factor == 0 else self.populate_parameter(
"debye_waller_factor",
ThermalPolarizationParameters.get_parameters_prefix())
if not debye_waller_factor is None:
debye_waller_factor.rescale(
0.01) # CONVERSIONE from A-2 to nm-2
if self.fit_global_parameters.fit_initialization.thermal_polarization_parameters is None:
self.fit_global_parameters.fit_initialization.thermal_polarization_parameters = [
ThermalPolarizationParameters(
debye_waller_factor=debye_waller_factor)
]
else:
self.fit_global_parameters.fit_initialization.thermal_polarization_parameters[
0].debye_waller_factor = debye_waller_factor
self.send("Fit Global Parameters",
self.fit_global_parameters)
except Exception as e:
QMessageBox.critical(self, "Error", str(e), QMessageBox.Ok)
if self.IS_DEVELOP: raise e
def set_data(self, data):
try:
if not data is None:
if self.fit_running: raise RuntimeError("Fit is Running: Input data are not accepted!")
if self.is_incremental == 1 and not self.fit_global_parameters is None:
if not ConfirmDialog.confirmed(self, message="Warning: Fitter is in set in incremental mode, but received fit parameters will replace the already fitted ones. Do you accept them?"):
return
self.current_iteration = 0
self.fit_global_parameters = data.duplicate()
# keep existing text!
existing_free_output_parameters = FreeOutputParameters()
existing_free_output_parameters.parse_formulas(self.free_output_parameters_text)
received_free_output_parameters = self.fit_global_parameters.free_output_parameters.duplicate()
received_free_output_parameters.append(existing_free_output_parameters)
self.text_area_free_out.setText(received_free_output_parameters.to_python_code())
parameters = self.fit_global_parameters.free_input_parameters.as_parameters()
parameters.extend(self.fit_global_parameters.get_parameters())
self.populate_table(self.table_fit_in, parameters, is_output=False)
self.tabs.setCurrentIndex(0)
if self.fit_global_parameters.instrumental_parameters is None:
self.show_ipf = 0
self.cb_show_ipf.setEnabled(False)
self.tab_plot_ipf.setEnabled(False)
else:
self.cb_show_ipf.setEnabled(True)
self.tab_plot_ipf.setEnabled(True)
if self.fit_global_parameters.get_shift_parameters(Lab6TanCorrection.__name__) is None:
self.show_shift = 0
self.cb_show_shift.setEnabled(False)
self.tab_plot_lab6.setEnabled(False)
else:
self.cb_show_shift.setEnabled(True)
self.tab_plot_lab6.setEnabled(True)
if self.fit_global_parameters.size_parameters is None:
self.show_size = 0
self.cb_show_size.setEnabled(False)
self.tab_plot_size.setEnabled(False)
else:
self.cb_show_size.setEnabled(True)
self.tab_plot_size.setEnabled(True)
if self.fit_global_parameters.strain_parameters is None:
self.show_warren = 0
self.cb_show_warren.setEnabled(False)
self.tab_plot_strain.setEnabled(False)
else:
self.cb_show_warren.setEnabled(True)
self.tab_plot_strain.setEnabled(True)
if self.is_incremental == 0 or (self.is_incremental == 1 and self.current_iteration == 0):
sys.stdout = EmittingStream(textWritten=self.write_stdout)
self.fitted_fit_global_parameters = self.fit_global_parameters.duplicate()
self.fitted_fit_global_parameters.evaluate_functions()
self.fitter = FitterFactory.create_fitter(fitter_name=self.cb_fitter.currentText())
self.fitter.init_fitter(self.fitted_fit_global_parameters)
self.fitted_patterns = self.fitter.build_fitted_diffraction_pattern(self.fitted_fit_global_parameters)
self.fit_data = None
self.show_data(is_init=True)
self.tabs.setCurrentIndex(1)
self.tabs_plot.setCurrentIndex(0)
if self.is_automatic_run:
self.do_fit()
except Exception as e:
QMessageBox.critical(self, "Error during load",
str(e),
QMessageBox.Ok)
if self.IS_DEVELOP: raise e
def stop_fit(self):
if ConfirmDialog.confirmed(self, "Confirm STOP?"):
self.stop_fit = True
def set_data(self, data):
if not data is None:
try:
self.fit_global_parameters = data.duplicate()
diffraction_patterns = self.fit_global_parameters.fit_initialization.diffraction_patterns
crystal_structures = self.fit_global_parameters.fit_initialization.crystal_structures
if diffraction_patterns is None: raise ValueError("No Diffraction Pattern in input data!")
if len(diffraction_patterns) != len(self.crystal_structure_box_array):
recycle = ConfirmDialog.confirmed(message="Number of Diffraction Patterns changed:\ndo you want to use the existing structures where possible?\n\nIf yes, check for possible incongruences",
title="Warning")
self.crystal_structure_tabs.clear()
self.crystal_structure_box_array = []
for index in range(len(diffraction_patterns)):
crystal_structure_tab = gui.createTabPage(self.crystal_structure_tabs, "Diff. Patt. " + str(index + 1))
if recycle and index < len(self.a): #keep the existing
crystal_structure_box = CrystalStructureBox(widget=self,
parent=crystal_structure_tab,
index = index,
a = self.a[index],
a_fixed = self.a_fixed[index],
a_has_min = self.a_has_min[index],
a_min = self.a_min[index],
a_has_max = self.a_has_max[index],
a_max = self.a_max[index],
a_function = self.a_function[index],
a_function_value = self.a_function_value[index],
symmetry = self.symmetry[index],
use_structure = self.use_structure[index],
formula = self.formula[index],
intensity_scale_factor = self.intensity_scale_factor[index],
intensity_scale_factor_fixed = self.intensity_scale_factor_fixed[index],
intensity_scale_factor_has_min = self.intensity_scale_factor_has_min[index],
intensity_scale_factor_min = self.intensity_scale_factor_min[index],
intensity_scale_factor_has_max = self.intensity_scale_factor_has_max[index],
intensity_scale_factor_max = self.intensity_scale_factor_max[index],
intensity_scale_factor_function = self.intensity_scale_factor_function[index],
intensity_scale_factor_function_value= self.intensity_scale_factor_function_value[index],
reflections = self.reflections[index],
limit = self.limit[index],
limit_type = self.limit_type[index])
else:
crystal_structure_box = CrystalStructureBox(widget=self, parent=crystal_structure_tab, index = index)
self.crystal_structure_box_array.append(crystal_structure_box)
elif not crystal_structures is None:
for index in range(len(crystal_structures)):
self.crystal_structure_box_array[index].set_data(crystal_structures[index])
self.dumpSettings()
if self.is_automatic_run:
self.send_fit_initialization()
except Exception as e:
QMessageBox.critical(self, "Error",
str(e),
QMessageBox.Ok)
if self.IS_DEVELOP: raise e