def do_plot(self, custom_data):
x = custom_data[0, :]
y = custom_data[-1, :]
x.shape = -1
y.shape = -1
title = "top"
xtitle = "X"
ytitle = "Y"
print(x, y)
plot = PlotWindow(roi=True, control=True, position=True)
plot.setDefaultPlotLines(False)
plot.setActiveCurveColor(color='darkblue')
plot.addCurve(x, y, title, symbol='o', color='blue') #'+', '^',
plot.setGraphXLabel(xtitle)
plot.setGraphYLabel(ytitle)
plot.setDrawModeEnabled(True, 'rectangle')
plot.setZoomModeEnabled(True)
if self.figure_canvas is not None:
self.mainArea.layout().removeWidget(self.figure_canvas)
self.figure_canvas = plot
self.mainArea.layout().addWidget(self.figure_canvas)
gui.rubber(self.mainArea)
def build_plot_fit(self):
fit_global_parameter = self.fit_global_parameters if self.fitted_fit_global_parameters is None else self.fitted_fit_global_parameters
self.plot_fit = []
self.tabs_plot_fit_data.clear()
for index in range(1 if fit_global_parameter is None else len(fit_global_parameter.fit_initialization.diffraction_patterns)):
tab_plot_fit_data = gui.createTabPage(self.tabs_plot_fit_data, "Diff. Patt. " + str(index+1))
plot_fit = PlotWindow()
plot_fit.setDefaultPlotLines(True)
plot_fit.setActiveCurveColor(color="#00008B")
plot_fit.setGraphXLabel(r"2$\theta$ (deg)")
plot_fit.setGraphYLabel("Intensity")
self.plot_fit.append(plot_fit)
tab_plot_fit_data.layout().addWidget(plot_fit)
class OWFitter(OWGenericWidget):
name = "Fitter"
description = "Fitter"
icon = "icons/fit.png"
priority = 60
want_main_area = True
standard_output = sys.stdout
fitter_name = Setting(0)
fitting_method = Setting(0)
n_iterations = Setting(5)
is_incremental = Setting(1)
current_iteration = 0
free_output_parameters_text = Setting("")
save_file_name = Setting("fit_output.dat")
is_interactive = Setting(1)
show_wss_gof = Setting(1)
show_ipf = Setting(1)
show_shift = Setting(1)
show_size = Setting(1)
show_warren = Setting(1)
horizontal_headers = ["Name", "Value", "Min", "Max", "Fixed", "Function", "Expression", "e.s.d."]
inputs = [("Fit Global Parameters", FitGlobalParameters, 'set_data')]
outputs = [("Fit Global Parameters", FitGlobalParameters)]
fit_global_parameters = None
fitted_fit_global_parameters = None
current_wss = []
current_gof = []
stop_fit = False
fit_running = False
thread_exception = None
twotheta_ipf = numpy.arange(0.5, 120.0, 0.5)
theta_ipf_deg = 0.5*twotheta_ipf
theta_ipf_radians = numpy.radians(theta_ipf_deg)
fwhm_autoscale = Setting(1)
fwhm_xmin = Setting(0.0)
fwhm_xmax = Setting(150.0)
fwhm_ymin = Setting(0.0)
fwhm_ymax = Setting(1.0)
eta_autoscale = Setting(1)
eta_xmin = Setting(0.0)
eta_xmax = Setting(150.0)
eta_ymin = Setting(0.0)
eta_ymax = Setting(1.0)
lab6_autoscale = Setting(1)
lab6_xmin = Setting(0.0)
lab6_xmax = Setting(150.0)
lab6_ymin = Setting(-1.0)
lab6_ymax = Setting(1.0)
def __init__(self):
super().__init__(show_automatic_box=True)
main_box = gui.widgetBox(self.controlArea, "Fitter Setting", orientation="vertical", width=self.CONTROL_AREA_WIDTH)
button_box = gui.widgetBox(main_box, "", orientation="vertical", width=self.CONTROL_AREA_WIDTH-15, height=70)
button_box_1 = gui.widgetBox(button_box, "", orientation="horizontal")
self.fit_button = gui.button(button_box_1, self, "Fit", height=40, callback=self.do_fit)
self.fit_button.setStyleSheet("color: #252468")
font = QFont(self.fit_button.font())
font.setBold(True)
font.setPixelSize(18)
self.fit_button.setFont(font)
self.stop_fit_button = gui.button(button_box_1, self, "STOP", height=40, callback=self.stop_fit)
self.stop_fit_button.setStyleSheet("color: red")
font = QFont(self.stop_fit_button.font())
font.setBold(True)
font.setItalic(True)
self.stop_fit_button.setFont(font)
button_box_2 = gui.widgetBox(button_box, "", orientation="horizontal")
gui.button(button_box_2, self, "Send Current Fit", height=40, callback=self.send_current_fit)
gui.button(button_box_2, self, "Save Data", height=40, callback=self.save_data)
orangegui.separator(main_box)
self.cb_fitter = orangegui.comboBox(main_box, self, "fitter_name", label="Fit algorithm", items=FitterName.tuple(), orientation="horizontal")
iteration_box = gui.widgetBox(main_box, "", orientation="horizontal", width=250)
gui.lineEdit(iteration_box, self, "n_iterations", "Nr. Iterations", labelWidth=80, valueType=int, validator=QIntValidator())
orangegui.checkBox(iteration_box, self, "is_incremental", "Incremental")
iteration_box = gui.widgetBox(main_box, "", orientation="vertical", width=250)
self.le_current_iteration = gui.lineEdit(iteration_box, self, "current_iteration", "Current Iteration", labelWidth=120, valueType=int, orientation="horizontal")
self.le_current_iteration.setReadOnly(True)
self.le_current_iteration.setStyleSheet("background-color: #FAFAB0; color: #252468")
font = QFont(self.le_current_iteration.font())
font.setBold(True)
self.le_current_iteration.setFont(font)
orangegui.separator(main_box)
self.plot_box = gui.widgetBox(main_box, "Plotting Options", orientation="vertical", width=self.CONTROL_AREA_WIDTH-20)
self.cb_interactive = orangegui.checkBox(self.plot_box, self, "is_interactive", "Refresh Plots while fitting", callback=self.set_interactive)
orangegui.separator(self.plot_box, height=8)
self.cb_show_wss_gof = orangegui.checkBox(self.plot_box, self, "show_wss_gof", "Refresh W.S.S. and G.o.F. plots" )
orangegui.separator(self.plot_box)
self.cb_show_ipf = orangegui.checkBox(self.plot_box, self, "show_ipf", "Refresh Instrumental Profile plots")
orangegui.separator(self.plot_box)
self.cb_show_shift = orangegui.checkBox(self.plot_box, self, "show_shift", "Refresh Calibration Shift plots")
orangegui.separator(self.plot_box)
self.cb_show_size = orangegui.checkBox(self.plot_box, self, "show_size", "Refresh Size Distribution plot")
orangegui.separator(self.plot_box)
self.cb_show_warren = orangegui.checkBox(self.plot_box, self, "show_warren", "Refresh Warren's plot")
self.set_interactive()
tab_free_out = gui.widgetBox(main_box, "Free Output Parameters", orientation="vertical")
self.scrollarea_free_out = QScrollArea(tab_free_out)
self.scrollarea_free_out.setMinimumWidth(self.CONTROL_AREA_WIDTH-55)
self.scrollarea_free_out.setMaximumHeight(170)
def write_text():
self.free_output_parameters_text = self.text_area_free_out.toPlainText()
self.text_area_free_out = gui.textArea(height=1000, width=1000, readOnly=False)
self.text_area_free_out.setText(self.free_output_parameters_text)
self.text_area_free_out.textChanged.connect(write_text)
self.scrollarea_free_out.setWidget(self.text_area_free_out)
self.scrollarea_free_out.setWidgetResizable(1)
tab_free_out.layout().addWidget(self.scrollarea_free_out, alignment=Qt.AlignHCenter)
self.tabs = gui.tabWidget(self.mainArea)
self.tab_fit_in = gui.createTabPage(self.tabs, "Fit Input Parameters")
self.tab_plot = gui.createTabPage(self.tabs, "Plots")
self.tab_fit_out = gui.createTabPage(self.tabs, "Fit Output Parameters")
self.tabs_plot = gui.tabWidget(self.tab_plot)
self.tab_plot_fit_data = gui.createTabPage(self.tabs_plot, "Fit")
self.tab_plot_fit_wss = gui.createTabPage(self.tabs_plot, "W.S.S.")
self.tab_plot_fit_gof = gui.createTabPage(self.tabs_plot, "G.o.F.")
self.tab_plot_ipf = gui.createTabPage(self.tabs_plot, "Instrumental Profile")
self.tab_plot_size = gui.createTabPage(self.tabs_plot, "Size Distribution")
self.tab_plot_strain = gui.createTabPage(self.tabs_plot, "Warren's Plot")
self.std_output = gui.textArea(height=100, width=800)
self.std_output.setStyleSheet("font-family: Courier, monospace;")
out_box = gui.widgetBox(self.mainArea, "System Output", addSpace=False, orientation="horizontal")
out_box.layout().addWidget(self.std_output)
self.tabs_plot_fit_data = gui.tabWidget(self.tab_plot_fit_data)
self.tabs_plot_ipf = gui.tabWidget(self.tab_plot_ipf)
self.tab_plot_fwhm = gui.createTabPage(self.tabs_plot_ipf, "Caglioti's FWHM")
self.tab_plot_eta = gui.createTabPage(self.tabs_plot_ipf, "Caglioti's \u03b7")
self.tab_plot_lab6 = gui.createTabPage(self.tabs_plot_ipf, "LaB6 Tan Correction")
self.build_plot_fit()
self.plot_fit_wss = PlotWindow()
self.plot_fit_wss.setDefaultPlotLines(True)
self.plot_fit_wss.setActiveCurveColor(color="#00008B")
self.plot_fit_wss.setGraphXLabel("Iteration")
self.plot_fit_wss.setGraphYLabel("WSS")
self.tab_plot_fit_wss.layout().addWidget(self.plot_fit_wss)
self.plot_fit_gof = PlotWindow()
self.plot_fit_gof.setDefaultPlotLines(True)
self.plot_fit_gof.setActiveCurveColor(color="#00008B")
self.plot_fit_gof.setGraphXLabel("Iteration")
self.plot_fit_gof.setGraphYLabel("GOF")
self.tab_plot_fit_gof.layout().addWidget(self.plot_fit_gof)
self.plot_size = PlotWindow()
self.plot_size.setDefaultPlotLines(True)
self.plot_size.setActiveCurveColor(color="#00008B")
self.plot_size.setGraphTitle("Crystalline Domains Size Distribution")
self.plot_size.setGraphXLabel(r"D [nm]")
self.plot_size.setGraphYLabel("Frequency")
self.tab_plot_size.layout().addWidget(self.plot_size)
self.plot_strain = PlotWindow(control=True)
legendsDockWidget = LegendsDockWidget(plot=self.plot_strain)
self.plot_strain._legendsDockWidget = legendsDockWidget
self.plot_strain._dockWidgets.append(legendsDockWidget)
self.plot_strain.addDockWidget(qt.Qt.RightDockWidgetArea, legendsDockWidget)
self.plot_strain._legendsDockWidget.setFixedWidth(120)
self.plot_strain.getLegendsDockWidget().show()
self.plot_strain.setDefaultPlotLines(True)
self.plot_strain.setActiveCurveColor(color="#00008B")
self.plot_strain.setGraphTitle("Warren's plot")
self.plot_strain.setGraphXLabel(r"L [nm]")
self.plot_strain.setGraphYLabel("$\sqrt{<{\Delta}L^{2}>}$ [nm]")
self.tab_plot_strain.layout().addWidget(self.plot_strain)
box = gui.widgetBox(self.tab_plot_fwhm, "", orientation="horizontal")
boxl = gui.widgetBox(box, "", orientation="vertical")
boxr = gui.widgetBox(box, "", orientation="vertical", width=150)
def set_fwhm_autoscale():
self.le_fwhm_xmin.setEnabled(self.fwhm_autoscale==0)
self.le_fwhm_xmax.setEnabled(self.fwhm_autoscale==0)
self.le_fwhm_ymin.setEnabled(self.fwhm_autoscale==0)
self.le_fwhm_ymax.setEnabled(self.fwhm_autoscale==0)
orangegui.checkBox(boxr, self, "fwhm_autoscale", "Autoscale", callback=set_fwhm_autoscale)
self.le_fwhm_xmin = gui.lineEdit(boxr, self, "fwhm_xmin", "2\u03b8 min", labelWidth=70, valueType=float)
self.le_fwhm_xmax = gui.lineEdit(boxr, self, "fwhm_xmax", "2\u03b8 max", labelWidth=70, valueType=float)
self.le_fwhm_ymin = gui.lineEdit(boxr, self, "fwhm_ymin", "FWHM min", labelWidth=70, valueType=float)
self.le_fwhm_ymax = gui.lineEdit(boxr, self, "fwhm_ymax", "FWHM max", labelWidth=70, valueType=float)
gui.button(boxr, self, "Refresh", height=40, callback=self.refresh_caglioti_fwhm)
set_fwhm_autoscale()
self.plot_ipf_fwhm = PlotWindow()
self.plot_ipf_fwhm.setDefaultPlotLines(True)
self.plot_ipf_fwhm.setActiveCurveColor(color="#00008B")
self.plot_ipf_fwhm.setGraphXLabel("2\u03b8 (deg)")
self.plot_ipf_fwhm.setGraphYLabel("FWHM (deg)")
boxl.layout().addWidget(self.plot_ipf_fwhm)
box = gui.widgetBox(self.tab_plot_eta, "", orientation="horizontal")
boxl = gui.widgetBox(box, "", orientation="vertical")
boxr = gui.widgetBox(box, "", orientation="vertical", width=150)
def set_eta_autoscale():
self.le_eta_xmin.setEnabled(self.eta_autoscale==0)
self.le_eta_xmax.setEnabled(self.eta_autoscale==0)
self.le_eta_ymin.setEnabled(self.eta_autoscale==0)
self.le_eta_ymax.setEnabled(self.eta_autoscale==0)
orangegui.checkBox(boxr, self, "eta_autoscale", "Autoscale", callback=set_eta_autoscale)
self.le_eta_xmin = gui.lineEdit(boxr, self, "eta_xmin", "2\u03b8 min", labelWidth=70, valueType=float)
self.le_eta_xmax = gui.lineEdit(boxr, self, "eta_xmax", "2\u03b8 max", labelWidth=70, valueType=float)
self.le_eta_ymin = gui.lineEdit(boxr, self, "eta_ymin", "\u03b7 min", labelWidth=70, valueType=float)
self.le_eta_ymax = gui.lineEdit(boxr, self, "eta_ymax", "\u03b7 max", labelWidth=70, valueType=float)
gui.button(boxr, self, "Refresh", height=40, callback=self.refresh_caglioti_eta)
set_eta_autoscale()
self.plot_ipf_eta = PlotWindow()
self.plot_ipf_eta.setDefaultPlotLines(True)
self.plot_ipf_eta.setActiveCurveColor(color="#00008B")
self.plot_ipf_eta.setGraphXLabel("2\u03b8 (deg)")
self.plot_ipf_eta.setGraphYLabel("\u03b7")
boxl.layout().addWidget(self.plot_ipf_eta)
box = gui.widgetBox(self.tab_plot_lab6, "", orientation="horizontal")
boxl = gui.widgetBox(box, "", orientation="vertical")
boxr = gui.widgetBox(box, "", orientation="vertical", width=150)
def set_lab6_autoscale():
self.le_lab6_xmin.setEnabled(self.lab6_autoscale==0)
self.le_lab6_xmax.setEnabled(self.lab6_autoscale==0)
self.le_lab6_ymin.setEnabled(self.lab6_autoscale==0)
self.le_lab6_ymax.setEnabled(self.lab6_autoscale==0)
orangegui.checkBox(boxr, self, "lab6_autoscale", "Autoscale", callback=set_lab6_autoscale)
self.le_lab6_xmin = gui.lineEdit(boxr, self, "lab6_xmin", "2\u03b8 min", labelWidth=70, valueType=float)
self.le_lab6_xmax = gui.lineEdit(boxr, self, "lab6_xmax", "2\u03b8 max", labelWidth=70, valueType=float)
self.le_lab6_ymin = gui.lineEdit(boxr, self, "lab6_ymin", "\u0394(2\u03b8) min", labelWidth=70, valueType=float)
self.le_lab6_ymax = gui.lineEdit(boxr, self, "lab6_ymax", "\u0394(2\u03b8) max", labelWidth=70, valueType=float)
gui.button(boxr, self, "Refresh", height=40, callback=self.refresh_lab6)
set_lab6_autoscale()
self.plot_ipf_lab6 = PlotWindow()
self.plot_ipf_lab6.setDefaultPlotLines(True)
self.plot_ipf_lab6.setActiveCurveColor(color="#00008B")
self.plot_ipf_lab6.setGraphXLabel("2\u03b8 (deg)")
self.plot_ipf_lab6.setGraphYLabel("\u0394(2\u03b8) (deg)")
boxl.layout().addWidget(self.plot_ipf_lab6)
# -------------------
self.table_fit_in = self.create_table_widget(is_output=False)
self.tab_fit_in.layout().addWidget(self.table_fit_in, alignment=Qt.AlignHCenter)
# -------------------
self.table_fit_out = self.create_table_widget()
self.tab_fit_out.layout().addWidget(self.table_fit_out, alignment=Qt.AlignHCenter)
def set_interactive(self):
self.cb_show_wss_gof.setEnabled(self.is_interactive==1)
if not self.fit_global_parameters is None:
self.cb_show_ipf.setEnabled(not self.fit_global_parameters.instrumental_parameters is None and self.is_interactive==1)
self.cb_show_shift.setEnabled(not self.fit_global_parameters.get_shift_parameters(Lab6TanCorrection.__name__) is None and self.is_interactive==1)
self.cb_show_size.setEnabled(not self.fit_global_parameters.size_parameters is None and self.is_interactive==1)
self.cb_show_warren.setEnabled(not self.fit_global_parameters.strain_parameters is None and self.is_interactive==1)
else:
self.cb_show_ipf.setEnabled(self.is_interactive==1)
self.cb_show_shift.setEnabled(self.is_interactive==1)
self.cb_show_size.setEnabled(self.is_interactive==1)
self.cb_show_warren.setEnabled(self.is_interactive==1)
def build_plot_fit(self):
fit_global_parameter = self.fit_global_parameters if self.fitted_fit_global_parameters is None else self.fitted_fit_global_parameters
self.plot_fit = []
self.tabs_plot_fit_data.clear()
for index in range(1 if fit_global_parameter is None else len(fit_global_parameter.fit_initialization.diffraction_patterns)):
tab_plot_fit_data = gui.createTabPage(self.tabs_plot_fit_data, "Diff. Patt. " + str(index+1))
plot_fit = PlotWindow()
plot_fit.setDefaultPlotLines(True)
plot_fit.setActiveCurveColor(color="#00008B")
plot_fit.setGraphXLabel(r"2$\theta$ (deg)")
plot_fit.setGraphYLabel("Intensity")
self.plot_fit.append(plot_fit)
tab_plot_fit_data.layout().addWidget(plot_fit)
def write_stdout(self, text):
cursor = self.std_output.textCursor()
cursor.movePosition(QTextCursor.End)
cursor.insertText(text)
self.std_output.setTextCursor(cursor)
self.std_output.ensureCursorVisible()
def set_fitter(self):
self.fitter_box_1.setVisible(self.fitter_name <= 1)
self.fitter_box_2.setVisible(self.fitter_name == 2)
def stop_fit(self):
if ConfirmDialog.confirmed(self, "Confirm STOP?"):
self.stop_fit = True
def set_plot_options_enabled(self, enabled):
self.fit_button.setEnabled(enabled)
self.plot_box.setEnabled(enabled)
self.plot_box.repaint()
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()
def send_current_fit(self):
if not self.fit_global_parameters is None:
self.send("Fit Global Parameters", self.fit_global_parameters.duplicate())
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 create_table_widget(self, is_output=True):
from PyQt5.QtWidgets import QAbstractItemView
table_fit = QTableWidget(1, 8 if is_output else 7)
table_fit.setMinimumWidth(780)
table_fit.setVerticalScrollBarPolicy(Qt.ScrollBarAlwaysOn)
table_fit.setAlternatingRowColors(True)
table_fit.horizontalHeader().setSectionResizeMode(QHeaderView.ResizeToContents)
table_fit.verticalHeader().setVisible(False)
table_fit.setHorizontalHeaderLabels(self.horizontal_headers if is_output else self.horizontal_headers[:-1])
table_fit.setSelectionBehavior(QAbstractItemView.SelectRows)
return table_fit
def add_table_item(self,
table_widget,
row_index,
column_index,
text="",
alignement=Qt.AlignLeft,
change_color=False,
color=QColor(255, 255, 255)):
table_item = QTableWidgetItem(text)
table_item.setTextAlignment(alignement)
if change_color: table_item.setBackground(color)
table_widget.setItem(row_index, column_index, table_item)
def analyze_parameter(self, parameter):
if parameter.parameter_name == ThermalPolarizationParameters.get_parameters_prefix() + "debye_waller_factor":
parameter = parameter.duplicate()
parameter.rescale(100) # from nm-2 to A-2
elif parameter.parameter_name == SpecimenDisplacement.get_parameters_prefix() + "displacement":
parameter = parameter.duplicate()
parameter.rescale(1e6) # from m to um
return parameter
def populate_table(self, table_widget, parameters, is_output=True):
table_widget.clear()
row_count = table_widget.rowCount()
for n in range(0, row_count):
table_widget.removeRow(0)
for index in range(0, len(parameters)):
table_widget.insertRow(0)
for index in range(0, len(parameters)):
parameter = parameters[index]
parameter = self.analyze_parameter(parameter)
change_color = not parameter.is_variable()
if change_color:
if parameter.input_parameter: color = QColor(213, 245, 227)
elif parameter.fixed: color = QColor(190, 190, 190)
elif parameter.output_parameter: color = QColor(242, 245, 169)
else: color = QColor(169, 208, 245)
else:
color = None
self.add_table_item(table_widget, index, 0,
parameter.parameter_name,
Qt.AlignLeft, change_color, color)
self.add_table_item(table_widget, index, 1,
str(round(0.0 if parameter.value is None else parameter.value, 6)),
Qt.AlignRight, change_color, color)
if (not parameter.is_variable()) or parameter.boundary is None: text_2 = text_3 = ""
else:
if parameter.boundary.min_value == PARAM_HWMIN: text_2 = ""
else: text_2 = str(round(0.0 if parameter.boundary.min_value is None else parameter.boundary.min_value, 6))
if parameter.boundary.max_value == PARAM_HWMAX: text_3 = ""
else: text_3 = str(round(0.0 if parameter.boundary.max_value is None else parameter.boundary.max_value, 6))
self.add_table_item(table_widget, index, 2,
text_2,
Qt.AlignRight, change_color, color)
self.add_table_item(table_widget, index, 3,
text_3,
Qt.AlignRight, change_color, color)
self.add_table_item(table_widget, index, 4,
"" if not parameter.fixed else "\u2713",
Qt.AlignCenter, change_color, color)
self.add_table_item(table_widget, index, 5,
"" if not parameter.function else "\u2713",
Qt.AlignCenter, change_color, color)
if parameter.function: text_6 = str(parameter.function_value)
else: text_6 = ""
self.add_table_item(table_widget, index, 6,
text_6,
Qt.AlignLeft, change_color, color)
if is_output: self.add_table_item(table_widget, index, 7,
str(round(0.0 if parameter.error is None else parameter.error, 6)),
Qt.AlignRight, change_color, color)
table_widget.setHorizontalHeaderLabels(self.horizontal_headers)
table_widget.resizeRowsToContents()
table_widget.setSelectionBehavior(QAbstractItemView.SelectRows)
table_widget.setVerticalScrollBarPolicy(Qt.ScrollBarAlwaysOn)
table_widget.setEditTriggers(QAbstractItemView.NoEditTriggers)
def save_data(self):
try:
if hasattr(self, "fitted_patterns") and not self.fitted_patterns is None:
file_path = QFileDialog.getSaveFileName(self, "Select File", os.path.dirname(self.save_file_name))[0]
if not file_path is None and not file_path.strip() == "":
self.save_file_name=file_path
text = ""
for diffraction_pattern_index in range(len(self.fitted_patterns)):
fitted_pattern = self.fitted_patterns[diffraction_pattern_index]
diffraction_pattern = self.fit_global_parameters.fit_initialization.diffraction_patterns[diffraction_pattern_index]
text += "" if diffraction_pattern_index==0 else "\n"
text += "------------------------------------------------------------------------\n"
text +="DIFFRACTION PATTERN Nr. " + str(diffraction_pattern_index+1) + "\n\n"
text += "2Theta [deg], s [Å-1], Intensity, Fit, Residual\n"
text += "------------------------------------------------------------------------"
for index in range(0, fitted_pattern.diffraction_points_count()):
text += "\n" + str(fitted_pattern.get_diffraction_point(index).twotheta) + " " + \
str(fitted_pattern.get_diffraction_point(index).s) + " " + \
str(diffraction_pattern.get_diffraction_point(index).intensity) + " " + \
str(fitted_pattern.get_diffraction_point(index).intensity) + " " + \
str(fitted_pattern.get_diffraction_point(index).error) + " "
file = open(self.save_file_name, "w")
file.write(text)
file.flush()
file.close()
QMessageBox.information(self,
"Save Data",
"Fitted data saved on file:\n" + self.save_file_name,
QMessageBox.Ok)
except Exception as e:
QMessageBox.critical(self, "Error",
str(e),
QMessageBox.Ok)
if self.IS_DEVELOP: raise e
def refresh_caglioti_fwhm(self):
if not self.fitted_fit_global_parameters.instrumental_parameters is None and self.show_ipf==1:
if self.fwhm_autoscale == 1:
twotheta_fwhm = numpy.arange(0.0, 150.0, 0.5)
else:
twotheta_fwhm = numpy.arange(self.fwhm_xmin, self.fwhm_xmax, 0.5)
theta_fwhm_radians = numpy.radians(0.5*twotheta_fwhm)
y = caglioti_fwhm(self.fitted_fit_global_parameters.instrumental_parameters[0].U.value,
self.fitted_fit_global_parameters.instrumental_parameters[0].V.value,
self.fitted_fit_global_parameters.instrumental_parameters[0].W.value,
theta_fwhm_radians)
self.plot_ipf_fwhm.addCurve(twotheta_fwhm, y, legend="fwhm", color="blue")
if self.fwhm_autoscale == 0 and self.fwhm_ymin < self.fwhm_xmax: self.plot_ipf_fwhm.setGraphYLimits(ymin=self.fwhm_ymin, ymax=self.fwhm_ymax)
def refresh_caglioti_eta(self):
if not self.fitted_fit_global_parameters.instrumental_parameters is None and self.show_ipf==1:
if self.eta_autoscale == 1:
twotheta_eta = numpy.arange(0.0, 150.0, 0.5)
else:
twotheta_eta = numpy.arange(self.eta_xmin, self.eta_xmax, 0.5)
theta_eta_radians = numpy.radians(0.5*twotheta_eta)
y = caglioti_eta(self.fitted_fit_global_parameters.instrumental_parameters[0].a.value,
self.fitted_fit_global_parameters.instrumental_parameters[0].b.value,
self.fitted_fit_global_parameters.instrumental_parameters[0].c.value,
theta_eta_radians)
self.plot_ipf_eta.addCurve(twotheta_eta, y, legend="eta", color="blue")
if self.eta_autoscale == 0 and self.eta_ymin < self.eta_xmax: self.plot_ipf_eta.setGraphYLimits(ymin=self.eta_ymin, ymax=self.eta_ymax)
def refresh_lab6(self):
shift_parameters = self.fitted_fit_global_parameters.get_shift_parameters(Lab6TanCorrection.__name__)
if not shift_parameters is None and self.show_shift==1:
if self.lab6_autoscale == 1:
twotheta_lab6 = numpy.arange(0.0, 150.0, 0.5)
else:
twotheta_lab6 = numpy.arange(self.lab6_xmin, self.lab6_xmax, 0.5)
theta_lab6_radians = numpy.radians(0.5*twotheta_lab6)
y = delta_two_theta_lab6(shift_parameters[0].ax.value,
shift_parameters[0].bx.value,
shift_parameters[0].cx.value,
shift_parameters[0].dx.value,
shift_parameters[0].ex.value,
theta_lab6_radians)
self.plot_ipf_lab6.addCurve(twotheta_lab6, y, legend="lab6", color="blue")
if self.lab6_autoscale == 0 and self.lab6_ymin < self.lab6_xmax: self.plot_ipf_lab6.setGraphYLimits(ymin=self.lab6_ymin, ymax=self.lab6_ymax)
def show_data(self, is_init=False):
diffraction_pattern_number = len(self.fitted_fit_global_parameters.fit_initialization.diffraction_patterns)
if is_init:
self.build_plot_fit()
self.x = [None]*diffraction_pattern_number
self.y = [None]*diffraction_pattern_number
for diffraction_pattern_index in range(diffraction_pattern_number):
diffraction_pattern = self.fitted_fit_global_parameters.fit_initialization.diffraction_patterns[diffraction_pattern_index]
fitted_pattern = self.fitted_patterns[diffraction_pattern_index]
if is_init:
x = []
y = []
yf = []
res = []
for index in range(0, fitted_pattern.diffraction_points_count()):
x.append(diffraction_pattern.get_diffraction_point(index).twotheta)
y.append(diffraction_pattern.get_diffraction_point(index).intensity)
yf.append(fitted_pattern.get_diffraction_point(index).intensity)
res.append(fitted_pattern.get_diffraction_point(index).error)
self.x[diffraction_pattern_index] = numpy.array(x)
self.y[diffraction_pattern_index] = numpy.array(y)
else:
yf = []
res = []
for index in range(0, fitted_pattern.diffraction_points_count()):
yf.append(fitted_pattern.get_diffraction_point(index).intensity)
res.append(fitted_pattern.get_diffraction_point(index).error)
res = -10 + (res-numpy.max(res))
if is_init: self.plot_fit[diffraction_pattern_index].addCurve(self.x[diffraction_pattern_index], self.y[diffraction_pattern_index], legend="data", linewidth=4, color="blue")
self.plot_fit[diffraction_pattern_index].addCurve(self.x[diffraction_pattern_index], yf, legend="fit", color="red")
self.plot_fit[diffraction_pattern_index].addCurve(self.x[diffraction_pattern_index], res, legend="residual", color="#2D811B")
if not self.fit_data is None and self.is_interactive==1 and self.show_wss_gof==1:
x = numpy.arange(1, self.current_iteration + 1)
self.current_wss.append(self.fit_data.wss)
self.current_gof.append(self.fit_data.gof())
self.plot_fit_wss.addCurve(x, self.current_wss, legend="wss", symbol='o', color="blue")
self.plot_fit_gof.addCurve(x, self.current_gof, legend="gof", symbol='o', color="red")
self.refresh_caglioti_fwhm()
self.refresh_caglioti_eta()
self.refresh_lab6()
if not hasattr(self, "D_max"): self.D_max = None
if not hasattr(self, "D_min"): self.D_min = None
if not self.fitted_fit_global_parameters.size_parameters is None and self.show_size==1:
if self.current_iteration <= 1: #TO BE SURE...
x, y, self.D_min, self.D_max = self.fitted_fit_global_parameters.size_parameters[0].get_distribution()
else:
x, y, self.D_min, self.D_max = self.fitted_fit_global_parameters.size_parameters[0].get_distribution(D_min=self.D_min, D_max=self.D_max)
self.plot_size.addCurve(x, y, legend="distribution", color="blue")
if not self.fitted_fit_global_parameters.strain_parameters is None and self.show_warren==1:
x, y = self.fitted_fit_global_parameters.strain_parameters[0].get_warren_plot(1, 0, 0, L_max=self.D_max)
self.plot_strain.addCurve(x, y, legend="h00", color='blue')
x, y = self.fitted_fit_global_parameters.strain_parameters[0].get_warren_plot(1, 1, 1, L_max=self.D_max)
self.plot_strain.addCurve(x, y, legend="hhh", color='red')
x, y = self.fitted_fit_global_parameters.strain_parameters[0].get_warren_plot(1, 1, 0, L_max=self.D_max)
self.plot_strain.addCurve(x, y, legend="hh0", color='green')
##########################################
# THREADING
##########################################
def fit_begin(self):
self.fit_thread.mutex.tryLock()
self.progressBarInit()
self.setStatusMessage("Fitting procedure started")
print("Fitting procedure started")
self.fit_running = True
self.fit_thread.mutex.unlock()
def fit_update(self):
self.fit_thread.mutex.tryLock()
try:
self.current_iteration += 1
self.current_running_iteration += 1
self.progressBarSet(int(self.current_running_iteration*100/self.n_iterations))
self.setStatusMessage("Fit iteration nr. " + str(self.current_iteration) + "/" + str(self.n_iterations) + " completed")
print("Fit iteration nr. " + str(self.current_iteration) + "/" + str(self.n_iterations) + " completed")
if self.is_interactive == 1:
self.show_data()
parameters = self.fitted_fit_global_parameters.free_input_parameters.as_parameters()
parameters.extend(self.fitted_fit_global_parameters.get_parameters())
parameters.extend(self.fitted_fit_global_parameters.free_output_parameters.as_parameters())
self.populate_table(self.table_fit_out, parameters)
if self.current_iteration == 1:
self.tabs.setCurrentIndex(1)
self.tabs_plot.setCurrentIndex(0)
except Exception as e:
QMessageBox.critical(self, "Error",
str(e),
QMessageBox.Ok)
if self.IS_DEVELOP: raise e
self.fit_thread.mutex.unlock()
def fit_completed(self):
sys.stdout = self.standard_output
self.setStatusMessage("Fitting procedure completed")
print("Fitting procedure completed")
if self.is_incremental == 1:
self.fit_global_parameters = self.fitted_fit_global_parameters.duplicate()
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)
if self.is_interactive == 0:
self.show_data()
parameters = self.fitted_fit_global_parameters.free_input_parameters.as_parameters()
parameters.extend(self.fitted_fit_global_parameters.get_parameters())
parameters.extend(self.fitted_fit_global_parameters.free_output_parameters.as_parameters())
self.populate_table(self.table_fit_out, parameters)
if self.current_iteration == 1:
self.tabs.setCurrentIndex(1)
self.tabs_plot.setCurrentIndex(0)
self.send("Fit Global Parameters", self.fitted_fit_global_parameters)
self.fit_button.setEnabled(True)
self.set_plot_options_enabled(True)
self.fit_running = False
self.stop_fit = False
self.progressBarFinished()
def fit_error(self):
QMessageBox.critical(self, "Error",
"Fit Failed: " + str(self.thread_exception),
QMessageBox.Ok)
self.fit_completed()
if self.IS_DEVELOP: raise self.thread_exception
