def set_data(self, data):
if not data is None:
try:
if data.measured_dataset is None:
raise ValueError("Measured Dataset is missing")
if data.measured_dataset.phases is None:
raise ValueError("Phases are missing")
self.check_input_global_parameters(data)
self.fit_global_parameters = data.duplicate()
phases = self.fit_global_parameters.measured_dataset.phases
tabs_to_remove = self.get_current_dimension() - len(phases)
if tabs_to_remove > 0:
for index in range(tabs_to_remove):
self.parameter_tabs.removeTab(-1)
self.parameter_box_array.pop()
for phase_index in range(len(phases)):
parameters = self.get_parameter_of_phase_item(phase_index)
if phase_index < self.get_current_dimension():
self.parameter_tabs.setTabText(
phase_index,
OWGenericWidget.phase_name(
self.fit_global_parameters, phase_index))
parameter_box = self.get_parameter_box(phase_index)
if not parameters is None:
parameter_box.set_data(parameters)
else:
parameter_box = self.get_empty_parameter_box_instance(
gui.createTabPage(
self.parameter_tabs,
OWGenericWidget.phase_name(
self.fit_global_parameters, phase_index)),
phase_index)
if not parameters is None:
parameter_box.set_data(parameters)
self.parameter_box_array.append(parameter_box)
self.dumpSettings()
if self.is_automatic_run:
self.send_parameter()
except Exception as e:
QMessageBox.critical(self, "Error", str(e), QMessageBox.Ok)
if self.IS_DEVELOP: raise e
def set_data(self, thermal_parameters):
debye_waller_factor = thermal_parameters.get_debye_waller_factor(
phase_index=self.phase_index)
if not debye_waller_factor is None:
self.use_debye_waller_factor = 1
OWGenericWidget.populate_fields_in_widget(self,
"debye_waller_factor",
debye_waller_factor,
value_only=True)
def set_use_single_parameter_set(self, on_init=False):
self.parameter_tabs.clear()
self.parameter_box_array.clear()
dimension = self.get_current_dimension(
) if self.fit_global_parameters is None else self.fit_global_parameters.measured_dataset.get_diffraction_patterns_number(
)
for index in range(1 if self.use_single_parameter_set ==
1 else dimension):
parameter_tab = gui.createTabPage(
self.parameter_tabs,
OWGenericWidget.diffraction_pattern_name(
self.fit_global_parameters, index,
self.use_single_parameter_set == 1))
if index < self.get_current_dimension(): # keep the existing
try:
parameter_box = self.get_parameter_box_instance(
parameter_tab, index)
except:
parameter_box = self.get_empty_parameter_box_instance(
parameter_tab, index) # prevents crash
else:
parameter_box = self.get_empty_parameter_box_instance(
parameter_tab, index)
self.parameter_box_array.append(parameter_box)
if not on_init: self.dumpSettings()
def set_data(self, thermal_parameters):
for phase_index in range(len(self.debye_waller_of_phases_box_array)):
debye_waller_of_phases_box = self.debye_waller_of_phases_box_array[
phase_index]
debye_waller_of_phases_box.set_data(thermal_parameters)
self.debye_waller_of_phases_tabs.setTabText(
phase_index,
OWGenericWidget.phase_name(self.widget.fit_global_parameters,
phase_index))
def update_debye_waller(self, thermal_parameters):
if self.use_debye_waller_factor == 1 and not self.debye_waller_factor_function == 1:
congruence.checkStrictlyPositiveNumber(self.debye_waller_factor,
"B")
debye_waller_factor = None if self.use_debye_waller_factor == 0 else OWGenericWidget.get_fit_parameter_from_widget(
self, "debye_waller_factor", self.get_parameters_prefix())
thermal_parameters.set_debye_waller_factor(self.phase_index,
debye_waller_factor)
def set_data(self, data):
if not data is None:
try:
self.fit_global_parameters = data.duplicate()
diffraction_patterns = self.fit_global_parameters.measured_dataset.diffraction_patterns
phases = self.fit_global_parameters.measured_dataset.phases
if diffraction_patterns is None:
raise ValueError("No Diffraction Pattern in input data!")
if not phases is None:
if (len(phases) != len(self.phases_box_array)):
self.phases_tabs.clear()
self.phases_box_array = []
for index in range(len(phases)):
phase_tab = gui.createTabPage(
self.phases_tabs,
OWGenericWidget.phase_name(
self.fit_global_parameters, index))
if index < len(self.a): # keep the existing
phase_box = self.get_phase_box_instance(
index, phase_tab)
else:
phase_box = self.get_empty_phase_box_instance(
index, phase_tab)
self.phases_box_array.append(phase_box)
else:
for index in range(len(phases)):
self.phases_box_array[index].set_data(
phases[index])
self.dumpSettings()
if self.is_automatic_run:
self.send_phases()
except Exception as e:
QMessageBox.critical(self, "Error", str(e), QMessageBox.Ok)
if self.IS_DEVELOP: raise e
def set_use_single_parameter_set(self, on_init=False):
self.debye_wallers_tabs.clear()
self.debye_wallers_box_array = []
dimension = len(
self.debye_waller_factors
) if self.fit_global_parameters is None else self.fit_global_parameters.measured_dataset.get_diffraction_patterns_number(
)
phases_number = len(
self.debye_waller_factors[0]
) if self.fit_global_parameters is None else self.fit_global_parameters.measured_dataset.get_phases_number(
)
for diffraction_pattern_index in range(
1 if self.use_single_parameter_set == 1 else dimension):
debye_waller_tab = gui.createTabPage(
self.debye_wallers_tabs,
OWGenericWidget.diffraction_pattern_name(
self.fit_global_parameters, diffraction_pattern_index,
self.use_single_parameter_set == 1))
# qui analisi delle fasi
if diffraction_pattern_index < len(
self.debye_waller_factors): # keep the existing
use_debye_waller_factors = []
debye_waller_factors = []
debye_waller_factors_fixed = []
debye_waller_factors_has_min = []
debye_waller_factors_min = []
debye_waller_factors_has_max = []
debye_waller_factors_max = []
debye_waller_factors_function = []
debye_waller_factors_function_value = []
for phase_index in range(phases_number):
if phase_index < len(
self.
debye_waller_factors[diffraction_pattern_index]):
use_debye_waller_factors.append(
self.use_debye_waller_factors[
diffraction_pattern_index][phase_index])
debye_waller_factors.append(self.debye_waller_factors[
diffraction_pattern_index][phase_index])
debye_waller_factors_fixed.append(
self.debye_waller_factors_fixed[
diffraction_pattern_index][phase_index])
debye_waller_factors_has_min.append(
self.debye_waller_factors_has_min[
diffraction_pattern_index][phase_index])
debye_waller_factors_min.append(
self.debye_waller_factors_min[
diffraction_pattern_index][phase_index])
debye_waller_factors_has_max.append(
self.debye_waller_factors_has_max[
diffraction_pattern_index][phase_index])
debye_waller_factors_max.append(
self.debye_waller_factors_max[
diffraction_pattern_index][phase_index])
debye_waller_factors_function.append(
self.debye_waller_factors_function[
diffraction_pattern_index][phase_index])
debye_waller_factors_function_value.append(
self.debye_waller_factors_function_value[
diffraction_pattern_index][phase_index])
else:
use_debye_waller_factors.append(1)
debye_waller_factors.append(0.1)
debye_waller_factors_fixed.append(0)
debye_waller_factors_has_min.append(0)
debye_waller_factors_min.append(0.0)
debye_waller_factors_has_max.append(0.0)
debye_waller_factors_max.append(0.0)
debye_waller_factors_function.append(0)
debye_waller_factors_function_value.append("")
debye_waller_box = DebyeWallerBox(
widget=self,
parent=debye_waller_tab,
diffraction_pattern_index=diffraction_pattern_index,
use_debye_waller_factors=use_debye_waller_factors,
debye_waller_factors=debye_waller_factors,
debye_waller_factors_fixed=debye_waller_factors_fixed,
debye_waller_factors_has_min=debye_waller_factors_has_min,
debye_waller_factors_min=debye_waller_factors_min,
debye_waller_factors_has_max=debye_waller_factors_has_max,
debye_waller_factors_max=debye_waller_factors_max,
debye_waller_factors_function=debye_waller_factors_function,
debye_waller_factors_function_value=
debye_waller_factors_function_value)
else:
debye_waller_box = DebyeWallerBox(
widget=self,
parent=debye_waller_tab,
diffraction_pattern_index=diffraction_pattern_index,
use_debye_waller_factors=[1] * phases_number,
debye_waller_factors=[0.1] * phases_number,
debye_waller_factors_fixed=[0] * phases_number,
debye_waller_factors_has_min=[0] * phases_number,
debye_waller_factors_min=[0.0] * phases_number,
debye_waller_factors_has_max=[0.0] * phases_number,
debye_waller_factors_max=[0.0] * phases_number,
debye_waller_factors_function=[0] * phases_number,
debye_waller_factors_function_value=[""] * phases_number)
self.debye_wallers_box_array.append(debye_waller_box)
if not on_init: self.dumpSettings()
def __init__(self,
widget=None,
widget_container=None,
parent=None,
diffraction_pattern_index=0,
phase_index=0,
use_debye_waller_factor=1,
debye_waller_factor=0.1,
debye_waller_factor_fixed=0,
debye_waller_factor_has_min=0,
debye_waller_factor_min=0.0,
debye_waller_factor_has_max=0,
debye_waller_factor_max=0.0,
debye_waller_factor_function=0,
debye_waller_factor_function_value=""):
super(DebyeWallerOfPhaseBox, self).__init__()
self.setLayout(QVBoxLayout())
self.layout().setAlignment(Qt.AlignTop)
self.setFixedWidth(widget.CONTROL_AREA_WIDTH - 35)
self.setFixedHeight(200)
self.widget = widget
self.widget_container = widget_container
self.diffraction_pattern_index = diffraction_pattern_index
self.phase_index = phase_index
self.use_debye_waller_factor = use_debye_waller_factor
self.debye_waller_factor = debye_waller_factor
self.debye_waller_factor_fixed = debye_waller_factor_fixed
self.debye_waller_factor_has_min = debye_waller_factor_has_min
self.debye_waller_factor_min = debye_waller_factor_min
self.debye_waller_factor_has_max = debye_waller_factor_has_max
self.debye_waller_factor_max = debye_waller_factor_max
self.debye_waller_factor_function = debye_waller_factor_function
self.debye_waller_factor_function_value = debye_waller_factor_function_value
self.CONTROL_AREA_WIDTH = widget.CONTROL_AREA_WIDTH - 65
parent.layout().addWidget(self)
container = self
orangegui.comboBox(container,
self,
"use_debye_waller_factor",
label="Calculate",
items=["No", "Yes"],
labelWidth=250,
orientation="horizontal",
callback=self.set_dw)
self.box_dw = gui.widgetBox(container,
"",
orientation="vertical",
width=self.CONTROL_AREA_WIDTH - 10,
height=30)
self.box_dw_empty = gui.widgetBox(container,
"",
orientation="vertical",
width=self.CONTROL_AREA_WIDTH - 10,
height=30)
OWGenericWidget.create_box_in_widget(self,
self.box_dw,
"debye_waller_factor",
label="B [Å-2]",
min_value=0.0,
max_value=1.0,
min_accepted=True,
max_accepted=True,
add_callback=True,
trim=25)
self.is_on_init = False
def set_data(self, data):
if not data is None:
try:
self.fit_global_parameters = data.duplicate()
diffraction_patterns = self.fit_global_parameters.measured_dataset.diffraction_patterns
if diffraction_patterns is None:
raise ValueError("No Diffraction Pattern in input data!")
parameters = self.get_parameter_array()
if parameters is None:
self.set_use_single_parameter_set(on_init=True)
else:
if self.use_single_parameter_set == 0: # NO
tabs_to_remove = self.get_current_dimension() - len(
parameters)
if tabs_to_remove > 0:
for index in range(tabs_to_remove):
self.parameter_tabs.removeTab(-1)
self.parameter_box_array.pop()
for diffraction_pattern_index in range(
len(parameters)):
parameters_item = self.get_parameter_item(
diffraction_pattern_index)
if diffraction_pattern_index < self.get_current_dimension(
):
parameter_box = self.parameter_box_array[
diffraction_pattern_index]
self.parameter_tabs.setTabText(
diffraction_pattern_index,
OWGenericWidget.diffraction_pattern_name(
self.fit_global_parameters,
diffraction_pattern_index, False))
else:
parameter_box = self.get_empty_parameter_box_instance(
parameter_tab=gui.createTabPage(
self.parameter_tabs,
OWGenericWidget.
diffraction_pattern_name(
self.fit_global_parameters,
diffraction_pattern_index, False)),
index=diffraction_pattern_index)
self.parameter_box_array.append(parameter_box)
if not parameters_item is None:
parameter_box.set_data(parameters_item)
else:
self.__check_data_congruence(parameters)
parameters_item = self.get_parameter_item(0)
self.parameter_tabs.setTabText(
0,
OWGenericWidget.diffraction_pattern_name(
self.fit_global_parameters, 0, True))
if not parameters_item is None:
self.parameter_box_array[0].set_data(
parameters_item)
self.dumpSettings()
if self.is_automatic_run:
self.send_parameter()
except Exception as e:
QMessageBox.critical(self, "Error", str(e), QMessageBox.Ok)
if self.IS_DEVELOP: raise e
def dump_use_debye_waller_factors(self):
OWGenericWidget.dump_variable_in_widget(
self,
"use_debye_waller_factors",
variable_name_in_box="use_debye_waller_factor")
self.widget.dump_use_debye_waller_factors()
def dump_debye_waller_factors(self):
OWGenericWidget.dump_parameter_in_widget(
self,
"debye_waller_factors",
parameter_name_in_box="debye_waller_factor")
self.widget.dump_debye_waller_factors()
def __init__(self,
widget=None,
parent=None,
diffraction_pattern_index=0,
use_debye_waller_factors=[],
debye_waller_factors=[],
debye_waller_factors_fixed=[],
debye_waller_factors_has_min=[],
debye_waller_factors_min=[],
debye_waller_factors_has_max=[],
debye_waller_factors_max=[],
debye_waller_factors_function=[],
debye_waller_factors_function_value=[]):
super(DebyeWallerBox, self).__init__()
self.setLayout(QVBoxLayout())
self.layout().setAlignment(Qt.AlignTop)
self.setFixedWidth(widget.CONTROL_AREA_WIDTH - 35)
self.setFixedHeight(140)
self.widget = widget
self.diffraction_pattern_index = diffraction_pattern_index
self.use_debye_waller_factors = use_debye_waller_factors
self.debye_waller_factors = debye_waller_factors
self.debye_waller_factors_fixed = debye_waller_factors_fixed
self.debye_waller_factors_has_min = debye_waller_factors_has_min
self.debye_waller_factors_min = debye_waller_factors_min
self.debye_waller_factors_has_max = debye_waller_factors_has_max
self.debye_waller_factors_max = debye_waller_factors_max
self.debye_waller_factors_function = debye_waller_factors_function
self.debye_waller_factors_function_value = debye_waller_factors_function_value
self.CONTROL_AREA_WIDTH = widget.CONTROL_AREA_WIDTH - 45
parent.layout().addWidget(self)
container = self
self.debye_waller_of_phases_tabs = gui.tabWidget(container)
self.debye_waller_of_phases_box_array = []
for phase_index in range(len(self.debye_waller_factors)):
debye_waller_of_phase_tab = gui.createTabPage(
self.debye_waller_of_phases_tabs,
OWGenericWidget.phase_name(self.widget.fit_global_parameters,
phase_index))
debye_waller_of_phase_box = DebyeWallerOfPhaseBox(
widget=widget,
widget_container=self,
parent=debye_waller_of_phase_tab,
diffraction_pattern_index=diffraction_pattern_index,
phase_index=phase_index,
use_debye_waller_factor=self.
use_debye_waller_factors[phase_index],
debye_waller_factor=self.debye_waller_factors[phase_index],
debye_waller_factor_fixed=self.
debye_waller_factors_fixed[phase_index],
debye_waller_factor_has_min=self.
debye_waller_factors_has_min[phase_index],
debye_waller_factor_min=self.
debye_waller_factors_min[phase_index],
debye_waller_factor_has_max=self.
debye_waller_factors_has_max[phase_index],
debye_waller_factor_max=self.
debye_waller_factors_max[phase_index],
debye_waller_factor_function=self.
debye_waller_factors_function[phase_index],
debye_waller_factor_function_value=self.
debye_waller_factors_function_value[phase_index])
self.debye_waller_of_phases_box_array.append(
debye_waller_of_phase_box)
def set_data(self, data):
if not data is None:
try:
self.fit_global_parameters = data.duplicate()
diffraction_patterns = self.fit_global_parameters.measured_dataset.diffraction_patterns
phases = self.fit_global_parameters.measured_dataset.phases
line_profiles = self.fit_global_parameters.measured_dataset.line_profiles
if diffraction_patterns is None: raise ValueError("No Diffraction Pattern in input data!")
if phases is None: raise ValueError("No Phases in input data!")
different_phases = len(phases) != len(self.reflections_of_phases[0])
different_patterns = len(line_profiles) != len(self.reflections_of_phases)
if different_patterns or different_phases:
self.line_profiles_tabs.clear()
self.line_profiles_box_array = []
for diffraction_pattern_index in range(len(diffraction_patterns)):
line_profile_tab = gui.createTabPage(self.line_profiles_tabs, OWGenericWidget.diffraction_pattern_name(self.fit_global_parameters, diffraction_pattern_index))
if diffraction_pattern_index < len(self.reflections_of_phases): #keep the existing
reflections_of_phases = []
limits = []
limit_types = []
for phase_index in range(len(phases)):
if phase_index < len(self.reflections_of_phases[diffraction_pattern_index]):
reflections_of_phases.append(self.reflections_of_phases[diffraction_pattern_index][phase_index])
limits.append(self.limits[diffraction_pattern_index][phase_index])
limit_types.append(self.limit_types[diffraction_pattern_index][phase_index])
else:
reflections_of_phases.append("")
limits.append(0.0)
limit_types.append(0)
line_profile_box = LineProfileBox(widget=self,
parent=line_profile_tab,
diffraction_pattern_index = diffraction_pattern_index,
reflections_of_phases = reflections_of_phases,
limits = limits,
limit_types = limit_types)
else:
line_profile_box = LineProfileBox(widget=self,
parent=line_profile_tab,
diffraction_pattern_index = diffraction_pattern_index,
reflections_of_phases=[""]*len(phases),
limits=[0.0]*len(phases),
limit_types=[0]*len(phases))
self.line_profiles_box_array.append(line_profile_box)
elif not line_profiles is None:
for diffraction_pattern_index in range(len(diffraction_patterns)):
self.line_profiles_tabs.setTabText(diffraction_pattern_index, OWGenericWidget.diffraction_pattern_name(self.fit_global_parameters, diffraction_pattern_index))
self.line_profiles_box_array[diffraction_pattern_index].set_data(line_profiles[diffraction_pattern_index])
self.dumpSettings()
if self.is_automatic_run:
self.send_line_profiles()
except Exception as e:
QMessageBox.critical(self, "Error",
str(e),
QMessageBox.Ok)
if self.IS_DEVELOP: raise e
def set_data(self, data):
if not data is None:
try:
self.fit_global_parameters = data.duplicate()
phases = self.fit_global_parameters.measured_dataset.phases
if phases is None:
raise ValueError("Add Phase(s) before this widget")
diffraction_patterns = self.fit_global_parameters.measured_dataset.diffraction_patterns
if diffraction_patterns is None:
raise ValueError(
"Add Diffraction Pattern(s) before this widget!")
thermal_parameters = self.fit_global_parameters.get_thermal_parameters(
ThermalParameters.__name__)
self.set_use_single_parameter_set(on_init=True)
if self.use_single_parameter_set == 0: # NO
if not thermal_parameters is None:
for diffraction_pattern_index in range(
len(thermal_parameters)):
thermal_parameters_item = self.fit_global_parameters.get_thermal_parameters_item(
ThermalParameters.__name__,
diffraction_pattern_index)
self.debye_wallers_tabs.setTabText(
diffraction_pattern_index,
OWGenericWidget.diffraction_pattern_name(
self.fit_global_parameters,
diffraction_pattern_index, False))
debye_waller_box = self.debye_wallers_box_array[
diffraction_pattern_index]
if not thermal_parameters_item is None:
debye_waller_box.set_data(
thermal_parameters_item)
else:
if thermal_parameters is None:
self.set_use_single_parameter_set(True)
else:
self.__check_data_congruence(thermal_parameters)
thermal_parameters_item = self.fit_global_parameters.get_thermal_parameters_item(
thermal_parameters.__name__, 0)
self.debye_wallers_tabs.setTabText(
0,
OWGenericWidget.diffraction_pattern_name(
self.fit_global_parameters, 0, True))
if not thermal_parameters_item is None:
self.debye_wallers_box_array[0].set_data(
thermal_parameters_item)
self.dumpSettings()
if self.is_automatic_run:
self.send_debye_waller()
except Exception as e:
QMessageBox.critical(self, "Error", str(e), QMessageBox.Ok)
if self.IS_DEVELOP: raise e
def __init__(self,
widget=None,
parent=None,
diffraction_pattern_index=0,
reflections_of_phases=[],
limits=[],
limit_types=[]):
super(LineProfileBox, self).__init__()
self.setLayout(QVBoxLayout())
self.layout().setAlignment(Qt.AlignTop)
self.setFixedWidth(widget.CONTROL_AREA_WIDTH - 35)
self.setFixedHeight(480)
self.widget = widget
self.diffraction_pattern_index = diffraction_pattern_index
self.reflections_of_phases = reflections_of_phases
self.limits = limits
self.limit_types = limit_types
self.CONTROL_AREA_WIDTH = widget.CONTROL_AREA_WIDTH-45
parent.layout().addWidget(self)
container = self
self.reflections_of_phases_tabs = gui.tabWidget(container)
self.reflections_of_phases_box_array = []
for phase_index in range(len(self.reflections_of_phases)):
reflections_of_phase_tab = gui.createTabPage(self.reflections_of_phases_tabs, OWGenericWidget.phase_name(self.widget.fit_global_parameters, phase_index))
reflections_of_phase_box = ReflectionsOfPhaseBox(widget=widget,
widget_container=self,
parent=reflections_of_phase_tab,
diffraction_pattern_index = diffraction_pattern_index,
phase_index=phase_index,
reflections_of_phase = self.reflections_of_phases[phase_index],
limit = self.limits[phase_index],
limit_type = self.limit_types[phase_index])
self.reflections_of_phases_box_array.append(reflections_of_phase_box)
def dump_limit_types(self):
OWGenericWidget.dump_variable_in_widget(self, "limit_types", variable_name_in_box="limit_type")
self.widget.dump_limit_types()
def dump_reflections_of_phases(self):
OWGenericWidget.dump_variable_in_widget(self, "reflections_of_phases", variable_name_in_box="reflections_of_phase")
self.widget.dump_reflections_of_phases()
def set_data(self, line_profile):
for phase_index in range(len(self.reflections_of_phases_box_array)):
reflections_of_phases_box = self.reflections_of_phases_box_array[phase_index]
reflections_of_phases_box.set_data(line_profile)
self.reflections_of_phases_tabs.setTabText(phase_index, OWGenericWidget.phase_name(self.widget.fit_global_parameters, phase_index))
