def __init__(self, s_max=9.0, n_step=4096, fft_type=FFTTypes.REAL_ONLY):
congruence.checkStrictlyPositiveNumber(s_max, "S_max")
congruence.checkStrictlyPositiveNumber(n_step, "N_step")
n_step = int(n_step)
if not ((n_step & (n_step - 1)) == 0):
raise ValueError("N_step should be a power of 2")
if not (fft_type == FFTTypes.REAL_ONLY or fft_type == FFTTypes.FULL):
raise ValueError("FFT type not recognized")
self.s_max = s_max
self.n_step = n_step
self.fft_type = fft_type
def send_fit_initialization(self):
try:
if not self.fit_global_parameters is None:
congruence.checkStrictlyPositiveNumber(self.s_max, "S Max")
self.fit_global_parameters.fit_initialization.fft_parameters = FFTInitParameters(
s_max=self.s_max,
n_step=int(self.cb_n_step.currentText()),
fft_type=self.fft_type)
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 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 send_peak_displacement(self):
try:
if not self.fit_global_parameters is None:
congruence.checkStrictlyPositiveNumber(self.goniometer_radius, "Goniometer Radius")
displacement = self.populate_parameter("displacement", SpecimenDisplacement.get_parameters_prefix())
displacement.rescale(1e-6) # to m
self.fit_global_parameters.set_shift_parameters([SpecimenDisplacement(goniometer_radius=self.goniometer_radius, displacement=displacement)])
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 send_strain(self):
try:
if not self.fit_global_parameters is None:
if not self.rho_function==1: congruence.checkStrictlyPositiveNumber(self.rho, "\u03c1")
if not self.Re_function==1: congruence.checkStrictlyPositiveNumber(self.Re, "Re")
if not self.mix_function==1: congruence.checkPositiveNumber(self.mix, "mix")
if not self.b_function==1: congruence.checkStrictlyPositiveNumber(self.b, "b")
self.fit_global_parameters.strain_parameters = [KrivoglazWilkensModel(rho=self.populate_parameter("rho", KrivoglazWilkensModel.get_parameters_prefix()),
Re=self.populate_parameter("Re", KrivoglazWilkensModel.get_parameters_prefix()),
Ae=self.populate_parameter("Ae", KrivoglazWilkensModel.get_parameters_prefix()),
Be=self.populate_parameter("Be", KrivoglazWilkensModel.get_parameters_prefix()),
As=self.populate_parameter("As", KrivoglazWilkensModel.get_parameters_prefix()),
Bs=self.populate_parameter("Bs", KrivoglazWilkensModel.get_parameters_prefix()),
mix=self.populate_parameter("mix", KrivoglazWilkensModel.get_parameters_prefix()),
b=self.populate_parameter("b", KrivoglazWilkensModel.get_parameters_prefix()))]
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 send_size(self):
try:
if not self.fit_global_parameters is None:
if not self.mu_function == 1:
congruence.checkStrictlyPositiveNumber(
self.mu, "\u03bc or D")
if self.cb_distribution.currentText(
) == Distribution.LOGNORMAL and not self.sigma_function == 1:
congruence.checkStrictlyPositiveNumber(
self.sigma, "\u03c3")
if self.cb_distribution.currentText(
) == Distribution.DELTA and not self.fit_global_parameters.fit_initialization.crystal_structures[
0].use_structure:
raise Exception(
"Delta Distribution cannot be used when the structural model is not activated"
)
self.fit_global_parameters.size_parameters = [
SizeParameters(
shape=self.cb_shape.currentText(),
distribution=self.cb_distribution.currentText(),
mu=self.populate_parameter(
"mu", SizeParameters.get_parameters_prefix()),
sigma=None if self.cb_distribution.currentText()
== Distribution.DELTA else self.populate_parameter(
"sigma", SizeParameters.get_parameters_prefix()),
add_saxs=self.add_saxs
if self.cb_distribution.currentText()
== Distribution.DELTA else False)
]
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 send_contrast_factor_a_b(self):
try:
if not self.fit_global_parameters is None:
if self.fit_global_parameters.fit_initialization is None:
raise ValueError(
"Calculation is not possibile, Crystal Structure is missing"
)
if self.fit_global_parameters.fit_initialization.crystal_structures is None:
raise ValueError(
"Calculation is not possibile, Crystal Structure is missing"
)
congruence.checkStrictlyPositiveNumber(self.c11, "c11")
congruence.checkStrictlyPositiveNumber(self.c12, "c12")
congruence.checkStrictlyPositiveNumber(self.c44, "c44")
symmetry = self.fit_global_parameters.fit_initialization.crystal_structures[
0].symmetry
Ae, Be, As, Bs = calculate_A_B_coefficients(
self.c11, self.c12, self.c44, symmetry)
text = "Ae = " + str(Ae) + "\n"
text += "Be = " + str(Be) + "\n"
text += "As = " + str(As) + "\n"
text += "Bs = " + str(Bs) + "\n"
self.text_area.setText(text)
self.fit_global_parameters.strain_parameters = [
KrivoglazWilkensModel(
Ae=FitParameter(parameter_name=KrivoglazWilkensModel.
get_parameters_prefix() + "Ae",
value=Ae,
fixed=True),
Be=FitParameter(parameter_name=KrivoglazWilkensModel.
get_parameters_prefix() + "Be",
value=Be,
fixed=True),
As=FitParameter(parameter_name=KrivoglazWilkensModel.
get_parameters_prefix() + "As",
value=As,
fixed=True),
Bs=FitParameter(parameter_name=KrivoglazWilkensModel.
get_parameters_prefix() + "Bs",
value=Bs,
fixed=True))
]
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 do_fit(self):
try:
if not self.fit_global_parameters is None:
self.set_plot_options_enabled(False)
self.stop_fit = False
congruence.checkStrictlyPositiveNumber(self.n_iterations, "Nr. Iterations")
if self.fit_global_parameters.fit_initialization is None:
raise ValueError("Mandatory widgets (Load Data/Fit Initialization/Crystal Structure) are totally missing.")
if self.fit_global_parameters.fit_initialization.fft_parameters is None:
raise ValueError("FFT parameters is missing: add the proper widget before the Fitter")
if self.fit_global_parameters.fit_initialization.diffraction_patterns is None:
raise ValueError("Diffraction Pattern is missing: add the proper widget before the Fitter")
if self.fit_global_parameters.fit_initialization.crystal_structures is None:
raise ValueError("Crystal Structure is missing: add the proper widget before the Fitter")
self.fit_global_parameters.set_n_max_iterations(self.n_iterations)
self.fit_global_parameters.set_convergence_reached(False)
self.fit_global_parameters.free_output_parameters.parse_formulas(self.free_output_parameters_text)
initial_fit_global_parameters = self.fit_global_parameters.duplicate()
if self.is_incremental == 1 and self.current_iteration > 0:
if len(initial_fit_global_parameters.get_parameters()) != len(self.fitter.fit_global_parameters.get_parameters()):
raise Exception("Incremental Fit is not possibile!\n\nParameters in the last fitting procedure are incompatible with the received ones")
sys.stdout = EmittingStream(textWritten=self.write_stdout)
if self.is_incremental == 0 or (self.is_incremental == 1 and self.current_iteration == 0):
self.fitter = FitterFactory.create_fitter(fitter_name=self.cb_fitter.currentText())
self.fitter.init_fitter(initial_fit_global_parameters)
self.current_wss = []
self.current_gof = []
self.current_iteration = 0 if self.is_incremental == 0 else self.current_iteration
self.fitted_fit_global_parameters = initial_fit_global_parameters
self.current_running_iteration = 0
try:
self.fit_thread = FitThread(self)
self.fit_thread.begin.connect(self.fit_begin)
self.fit_thread.update.connect(self.fit_update)
self.fit_thread.finished.connect(self.fit_completed)
self.fit_thread.error.connect(self.fit_error)
self.fit_thread.start()
except Exception as e:
raise FitNotStartedException(str(e))
except Exception as e:
QMessageBox.critical(self, "Error",
str(e),
QMessageBox.Ok)
self.set_plot_options_enabled(True)
if self.IS_DEVELOP: raise e
self.setStatusMessage("")
self.progressBarFinished()