import json import os from collections import defaultdict import logging import traceback from twisted.internet import threads import numpy as np import webbrowser from PyQt5 import QtCore from PyQt5 import QtGui from PyQt5 import QtWidgets from sasmodels import product from sasmodels import generate from sasmodels import modelinfo from sasmodels.sasview_model import load_standard_models from sasmodels.weights import MODELS as POLYDISPERSITY_MODELS from sas.sascalc.fit.BumpsFitting import BumpsFit as Fit import sas.qtgui.Utilities.GuiUtils as GuiUtils import sas.qtgui.Utilities.LocalConfig as LocalConfig from sas.qtgui.Utilities.GridPanel import BatchOutputPanel from sas.qtgui.Utilities.CategoryInstaller import CategoryInstaller from sas.qtgui.Plotting.PlotterData import Data1D from sas.qtgui.Plotting.PlotterData import Data2D from sas.qtgui.Perspectives.Fitting.UI.FittingWidgetUI import Ui_FittingWidgetUI from sas.qtgui.Perspectives.Fitting.FitThread import FitThread from sas.qtgui.Perspectives.Fitting.ConsoleUpdate import ConsoleUpdate from sas.qtgui.Perspectives.Fitting.ModelThread import Calc1D from sas.qtgui.Perspectives.Fitting.ModelThread import Calc2D from sas.qtgui.Perspectives.Fitting.FittingLogic import FittingLogic from sas.qtgui.Perspectives.Fitting import FittingUtilities from sas.qtgui.Perspectives.Fitting import ModelUtilities from sas.qtgui.Perspectives.Fitting.SmearingWidget import SmearingWidget from sas.qtgui.Perspectives.Fitting.OptionsWidget import OptionsWidget from sas.qtgui.Perspectives.Fitting.FitPage import FitPage from sas.qtgui.Perspectives.Fitting.ViewDelegate import ModelViewDelegate from sas.qtgui.Perspectives.Fitting.ViewDelegate import PolyViewDelegate from sas.qtgui.Perspectives.Fitting.ViewDelegate import MagnetismViewDelegate from sas.qtgui.Perspectives.Fitting.Constraint import Constraint from sas.qtgui.Perspectives.Fitting.MultiConstraint import MultiConstraint TAB_MAGNETISM = 4 TAB_POLY = 3 CATEGORY_DEFAULT = "Choose category..." CATEGORY_STRUCTURE = "Structure Factor" CATEGORY_CUSTOM = "Plugin Models" STRUCTURE_DEFAULT = "None" DEFAULT_POLYDISP_FUNCTION = 'gaussian' class ToolTippedItemModel(QtGui.QStandardItemModel): """ Subclass from QStandardItemModel to allow displaying tooltips in QTableView model. """ def __init__(self, parent=None): QtGui.QStandardItemModel.__init__(self,parent) def headerData(self, section, orientation, role=QtCore.Qt.DisplayRole): """ Displays tooltip for each column's header :param section: :param orientation: :param role: :return: """ if role == QtCore.Qt.ToolTipRole: if orientation == QtCore.Qt.Horizontal: return str(self.header_tooltips[section]) return QtGui.QStandardItemModel.headerData(self, section, orientation, role) class FittingWidget(QtWidgets.QWidget, Ui_FittingWidgetUI): """ Main widget for selecting form and structure factor models """ constraintAddedSignal = QtCore.pyqtSignal(list) newModelSignal = QtCore.pyqtSignal() fittingFinishedSignal = QtCore.pyqtSignal(tuple) batchFittingFinishedSignal = QtCore.pyqtSignal(tuple) def __init__(self, parent=None, data=None, tab_id=1): super(FittingWidget, self).__init__() # Necessary globals self.parent = parent # Which tab is this widget displayed in? self.tab_id = tab_id # Main Data[12]D holder self.logic = FittingLogic() # Globals self.initializeGlobals() # Set up desired logging level logging.disable(LocalConfig.DISABLE_LOGGING) # Main GUI setup up self.setupUi(self) self.setWindowTitle("Fitting") # Set up tabs widgets self.initializeWidgets() # Set up models and views self.initializeModels() # Defaults for the structure factors self.setDefaultStructureCombo() # Make structure factor and model CBs disabled self.disableModelCombo() self.disableStructureCombo() # Generate the category list for display self.initializeCategoryCombo() # Connect signals to controls self.initializeSignals() # Initial control state self.initializeControls() # Display HTML content #self.setupHelp() # New font to display angstrom symbol new_font = 'font-family: -apple-system, "Helvetica Neue", "Ubuntu";' self.label_17.setStyleSheet(new_font) self.label_19.setStyleSheet(new_font) self._index = None if data is not None: self.data = data @property def data(self): return self.logic.data @data.setter def data(self, value): """ data setter """ # Value is either a list of indices for batch fitting or a simple index # for standard fitting. Assure we have a list, regardless. if isinstance(value, list): self.is_batch_fitting = True else: value = [value] assert isinstance(value[0], QtGui.QStandardItem) # _index contains the QIndex with data self._index = value[0] # Keep reference to all datasets for batch self.all_data = value # Update logics with data items # Logics.data contains only a single Data1D/Data2D object self.logic.data = GuiUtils.dataFromItem(value[0]) # Overwrite data type descriptor self.is2D = True if isinstance(self.logic.data, Data2D) else False # Let others know we're full of data now self.data_is_loaded = True # Enable/disable UI components self.setEnablementOnDataLoad() def initializeGlobals(self): """ Initialize global variables used in this class """ # SasModel is loaded self.model_is_loaded = False # Data[12]D passed and set self.data_is_loaded = False # Batch/single fitting self.is_batch_fitting = False self.is_chain_fitting = False # Is the fit job running? self.fit_started=False # The current fit thread self.calc_fit = None # Current SasModel in view self.kernel_module = None # Current SasModel view dimension self.is2D = False # Current SasModel is multishell self.model_has_shells = False # Utility variable to enable unselectable option in category combobox self._previous_category_index = 0 # Utility variable for multishell display self._last_model_row = 0 # Dictionary of {model name: model class} for the current category self.models = {} # Parameters to fit self.parameters_to_fit = None # Fit options self.q_range_min = 0.005 self.q_range_max = 0.1 self.npts = 25 self.log_points = False self.weighting = 0 self.chi2 = None # Does the control support UNDO/REDO # temporarily off self.undo_supported = False self.page_stack = [] self.all_data = [] # custom plugin models # {model.name:model} self.custom_models = self.customModels() # Polydisp widget table default index for function combobox self.orig_poly_index = 3 # Page id for fitting # To keep with previous SasView values, use 200 as the start offset self.page_id = 200 + self.tab_id # Data for chosen model self.model_data = None # Which shell is being currently displayed? self.current_shell_displayed = 0 # List of all shell-unique parameters self.shell_names = [] # Error column presence in parameter display self.has_error_column = False self.has_poly_error_column = False self.has_magnet_error_column = False # signal communicator self.communicate = self.parent.communicate def initializeWidgets(self): """ Initialize widgets for tabs """ # Options widget layout = QtWidgets.QGridLayout() self.options_widget = OptionsWidget(self, self.logic) layout.addWidget(self.options_widget) self.tabOptions.setLayout(layout) # Smearing widget layout = QtWidgets.QGridLayout() self.smearing_widget = SmearingWidget(self) layout.addWidget(self.smearing_widget) self.tabResolution.setLayout(layout) # Define bold font for use in various controls self.boldFont = QtGui.QFont() self.boldFont.setBold(True) # Set data label self.label.setFont(self.boldFont) self.label.setText("No data loaded") self.lblFilename.setText("") # Magnetic angles explained in one picture self.magneticAnglesWidget = QtWidgets.QWidget() labl = QtWidgets.QLabel(self.magneticAnglesWidget) pixmap = QtGui.QPixmap(GuiUtils.IMAGES_DIRECTORY_LOCATION + '/M_angles_pic.bmp') labl.setPixmap(pixmap) self.magneticAnglesWidget.setFixedSize(pixmap.width(), pixmap.height()) def initializeModels(self): """ Set up models and views """ # Set the main models # We can't use a single model here, due to restrictions on flattening # the model tree with subclassed QAbstractProxyModel... self._model_model = ToolTippedItemModel() self._poly_model = ToolTippedItemModel() self._magnet_model = ToolTippedItemModel() # Param model displayed in param list self.lstParams.setModel(self._model_model) self.readCategoryInfo() self.model_parameters = None # Delegates for custom editing and display self.lstParams.setItemDelegate(ModelViewDelegate(self)) self.lstParams.setAlternatingRowColors(True) stylesheet = """ QTreeView { paint-alternating-row-colors-for-empty-area:0; } QTreeView::item:hover { background: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 #e7effd, stop: 1 #cbdaf1); border: 1px solid #bfcde4; } QTreeView::item:selected { border: 1px solid #567dbc; } QTreeView::item:selected:active{ background: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 #6ea1f1, stop: 1 #567dbc); } QTreeView::item:selected:!active { background: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 #6b9be8, stop: 1 #577fbf); } """ self.lstParams.setStyleSheet(stylesheet) self.lstParams.setContextMenuPolicy(QtCore.Qt.CustomContextMenu) self.lstParams.customContextMenuRequested.connect(self.showModelContextMenu) self.lstParams.setAttribute(QtCore.Qt.WA_MacShowFocusRect, False) # Poly model displayed in poly list self.lstPoly.setModel(self._poly_model) self.setPolyModel() self.setTableProperties(self.lstPoly) # Delegates for custom editing and display self.lstPoly.setItemDelegate(PolyViewDelegate(self)) # Polydispersity function combo response self.lstPoly.itemDelegate().combo_updated.connect(self.onPolyComboIndexChange) self.lstPoly.itemDelegate().filename_updated.connect(self.onPolyFilenameChange) # Magnetism model displayed in magnetism list self.lstMagnetic.setModel(self._magnet_model) self.setMagneticModel() self.setTableProperties(self.lstMagnetic) # Delegates for custom editing and display self.lstMagnetic.setItemDelegate(MagnetismViewDelegate(self)) def initializeCategoryCombo(self): """ Model category combo setup """ category_list = sorted(self.master_category_dict.keys()) self.cbCategory.addItem(CATEGORY_DEFAULT) self.cbCategory.addItems(category_list) self.cbCategory.addItem(CATEGORY_STRUCTURE) self.cbCategory.setCurrentIndex(0) def setEnablementOnDataLoad(self): """ Enable/disable various UI elements based on data loaded """ # Tag along functionality self.label.setText("Data loaded from: ") self.lblFilename.setText(self.logic.data.filename) self.updateQRange() # Switch off Data2D control self.chk2DView.setEnabled(False) self.chk2DView.setVisible(False) self.chkMagnetism.setEnabled(self.is2D) self.tabFitting.setTabEnabled(TAB_MAGNETISM, self.is2D) # Combo box or label for file name" if self.is_batch_fitting: self.lblFilename.setVisible(False) for dataitem in self.all_data: filename = GuiUtils.dataFromItem(dataitem).filename self.cbFileNames.addItem(filename) self.cbFileNames.setVisible(True) self.chkChainFit.setEnabled(True) self.chkChainFit.setVisible(True) # This panel is not designed to view individual fits, so disable plotting self.cmdPlot.setVisible(False) # Similarly on other tabs self.options_widget.setEnablementOnDataLoad() self.onSelectModel() # Smearing tab self.smearing_widget.updateSmearing(self.data) def acceptsData(self): """ Tells the caller this widget can accept new dataset """ return not self.data_is_loaded def disableModelCombo(self): """ Disable the combobox """ self.cbModel.setEnabled(False) self.lblModel.setEnabled(False) def enableModelCombo(self): """ Enable the combobox """ self.cbModel.setEnabled(True) self.lblModel.setEnabled(True) def disableStructureCombo(self): """ Disable the combobox """ self.cbStructureFactor.setEnabled(False) self.lblStructure.setEnabled(False) def enableStructureCombo(self): """ Enable the combobox """ self.cbStructureFactor.setEnabled(True) self.lblStructure.setEnabled(True) def togglePoly(self, isChecked): """ Enable/disable the polydispersity tab """ self.tabFitting.setTabEnabled(TAB_POLY, isChecked) def toggleMagnetism(self, isChecked): """ Enable/disable the magnetism tab """ self.tabFitting.setTabEnabled(TAB_MAGNETISM, isChecked) def toggleChainFit(self, isChecked): """ Enable/disable chain fitting """ self.is_chain_fitting = isChecked def toggle2D(self, isChecked): """ Enable/disable the controls dependent on 1D/2D data instance """ self.chkMagnetism.setEnabled(isChecked) self.is2D = isChecked # Reload the current model if self.kernel_module: self.onSelectModel() @classmethod def customModels(cls): """ Reads in file names in the custom plugin directory """ return ModelUtilities._find_models() def initializeControls(self): """ Set initial control enablement """ self.cbFileNames.setVisible(False) self.cmdFit.setEnabled(False) self.cmdPlot.setEnabled(False) self.options_widget.cmdComputePoints.setVisible(False) # probably redundant self.chkPolydispersity.setEnabled(True) self.chkPolydispersity.setCheckState(False) self.chk2DView.setEnabled(True) self.chk2DView.setCheckState(False) self.chkMagnetism.setEnabled(False) self.chkMagnetism.setCheckState(False) self.chkChainFit.setEnabled(False) self.chkChainFit.setVisible(False) # Tabs self.tabFitting.setTabEnabled(TAB_POLY, False) self.tabFitting.setTabEnabled(TAB_MAGNETISM, False) self.lblChi2Value.setText("---") # Smearing tab self.smearing_widget.updateSmearing(self.data) # Line edits in the option tab self.updateQRange() def initializeSignals(self): """ Connect GUI element signals """ # Comboboxes self.cbStructureFactor.currentIndexChanged.connect(self.onSelectStructureFactor) self.cbCategory.currentIndexChanged.connect(self.onSelectCategory) self.cbModel.currentIndexChanged.connect(self.onSelectModel) self.cbFileNames.currentIndexChanged.connect(self.onSelectBatchFilename) # Checkboxes self.chk2DView.toggled.connect(self.toggle2D) self.chkPolydispersity.toggled.connect(self.togglePoly) self.chkMagnetism.toggled.connect(self.toggleMagnetism) self.chkChainFit.toggled.connect(self.toggleChainFit) # Buttons self.cmdFit.clicked.connect(self.onFit) self.cmdPlot.clicked.connect(self.onPlot) self.cmdHelp.clicked.connect(self.onHelp) self.cmdMagneticDisplay.clicked.connect(self.onDisplayMagneticAngles) # Respond to change in parameters from the UI self._model_model.itemChanged.connect(self.onMainParamsChange) #self.constraintAddedSignal.connect(self.modifyViewOnConstraint) self._poly_model.itemChanged.connect(self.onPolyModelChange) self._magnet_model.itemChanged.connect(self.onMagnetModelChange) self.lstParams.selectionModel().selectionChanged.connect(self.onSelectionChanged) # Local signals self.batchFittingFinishedSignal.connect(self.batchFitComplete) self.fittingFinishedSignal.connect(self.fitComplete) # Signals from separate tabs asking for replot self.options_widget.plot_signal.connect(self.onOptionsUpdate) # Signals from other widgets self.communicate.customModelDirectoryChanged.connect(self.onCustomModelChange) def modelName(self): """ Returns model name, by default M, e.g. M1, M2 """ return "M%i" % self.tab_id def nameForFittedData(self, name): """ Generate name for the current fit """ if self.is2D: name += "2d" name = "%s [%s]" % (self.modelName(), name) return name def showModelContextMenu(self, position): """ Show context specific menu in the parameter table. When clicked on parameter(s): fitting/constraints options When clicked on white space: model description """ rows = [s.row() for s in self.lstParams.selectionModel().selectedRows()] menu = self.showModelDescription() if not rows else self.modelContextMenu(rows) try: menu.exec_(self.lstParams.viewport().mapToGlobal(position)) except AttributeError as ex: logging.error("Error generating context menu: %s" % ex) return def modelContextMenu(self, rows): """ Create context menu for the parameter selection """ menu = QtWidgets.QMenu() num_rows = len(rows) if num_rows < 1: return menu # Select for fitting param_string = "parameter " if num_rows==1 else "parameters " to_string = "to its current value" if num_rows==1 else "to their current values" has_constraints = any([self.rowHasConstraint(i) for i in rows]) self.actionSelect = QtWidgets.QAction(self) self.actionSelect.setObjectName("actionSelect") self.actionSelect.setText(QtCore.QCoreApplication.translate("self", "Select "+param_string+" for fitting")) # Unselect from fitting self.actionDeselect = QtWidgets.QAction(self) self.actionDeselect.setObjectName("actionDeselect") self.actionDeselect.setText(QtCore.QCoreApplication.translate("self", "De-select "+param_string+" from fitting")) self.actionConstrain = QtWidgets.QAction(self) self.actionConstrain.setObjectName("actionConstrain") self.actionConstrain.setText(QtCore.QCoreApplication.translate("self", "Constrain "+param_string + to_string)) self.actionRemoveConstraint = QtWidgets.QAction(self) self.actionRemoveConstraint.setObjectName("actionRemoveConstrain") self.actionRemoveConstraint.setText(QtCore.QCoreApplication.translate("self", "Remove constraint")) self.actionMultiConstrain = QtWidgets.QAction(self) self.actionMultiConstrain.setObjectName("actionMultiConstrain") self.actionMultiConstrain.setText(QtCore.QCoreApplication.translate("self", "Constrain selected parameters to their current values")) self.actionMutualMultiConstrain = QtWidgets.QAction(self) self.actionMutualMultiConstrain.setObjectName("actionMutualMultiConstrain") self.actionMutualMultiConstrain.setText(QtCore.QCoreApplication.translate("self", "Mutual constrain of selected parameters...")) menu.addAction(self.actionSelect) menu.addAction(self.actionDeselect) menu.addSeparator() if has_constraints: menu.addAction(self.actionRemoveConstraint) #if num_rows == 1: # menu.addAction(self.actionEditConstraint) else: menu.addAction(self.actionConstrain) if num_rows == 2: menu.addAction(self.actionMutualMultiConstrain) # Define the callbacks self.actionConstrain.triggered.connect(self.addSimpleConstraint) self.actionRemoveConstraint.triggered.connect(self.deleteConstraint) self.actionMutualMultiConstrain.triggered.connect(self.showMultiConstraint) self.actionSelect.triggered.connect(self.selectParameters) self.actionDeselect.triggered.connect(self.deselectParameters) return menu def showMultiConstraint(self): """ Show the constraint widget and receive the expression """ selected_rows = self.lstParams.selectionModel().selectedRows() # There have to be only two rows selected. The caller takes care of that # but let's check the correctness. assert(len(selected_rows)==2) params_list = [s.data() for s in selected_rows] # Create and display the widget for param1 and param2 mc_widget = MultiConstraint(self, params=params_list) if mc_widget.exec_() != QtWidgets.QDialog.Accepted: return constraint = Constraint() c_text = mc_widget.txtConstraint.text() # widget.params[0] is the parameter we're constraining constraint.param = mc_widget.params[0] # parameter should have the model name preamble model_name = self.kernel_module.name # param_used is the parameter we're using in constraining function param_used = mc_widget.params[1] # Replace param_used with model_name.param_used updated_param_used = model_name + "." + param_used new_func = c_text.replace(param_used, updated_param_used) constraint.func = new_func # Which row is the constrained parameter in? row = self.getRowFromName(constraint.param) # Create a new item and add the Constraint object as a child self.addConstraintToRow(constraint=constraint, row=row) def getRowFromName(self, name): """ Given parameter name get the row number in self._model_model """ for row in range(self._model_model.rowCount()): row_name = self._model_model.item(row).text() if row_name == name: return row return None def getParamNames(self): """ Return list of all parameters for the current model """ return [self._model_model.item(row).text() for row in range(self._model_model.rowCount())] def modifyViewOnRow(self, row, font=None, brush=None): """ Chage how the given row of the main model is shown """ fields_enabled = False if font is None: font = QtGui.QFont() fields_enabled = True if brush is None: brush = QtGui.QBrush() fields_enabled = True self._model_model.blockSignals(True) # Modify font and foreground of affected rows for column in range(0, self._model_model.columnCount()): self._model_model.item(row, column).setForeground(brush) self._model_model.item(row, column).setFont(font) self._model_model.item(row, column).setEditable(fields_enabled) self._model_model.blockSignals(False) def addConstraintToRow(self, constraint=None, row=0): """ Adds the constraint object to requested row """ # Create a new item and add the Constraint object as a child assert(isinstance(constraint, Constraint)) assert(0<=row<=self._model_model.rowCount()) item = QtGui.QStandardItem() item.setData(constraint) self._model_model.item(row, 1).setChild(0, item) # Set min/max to the value constrained self.constraintAddedSignal.emit([row]) # Show visual hints for the constraint font = QtGui.QFont() font.setItalic(True) brush = QtGui.QBrush(QtGui.QColor('blue')) self.modifyViewOnRow(row, font=font, brush=brush) self.communicate.statusBarUpdateSignal.emit('Constraint added') def addSimpleConstraint(self): """ Adds a constraint on a single parameter. """ min_col = self.lstParams.itemDelegate().param_min max_col = self.lstParams.itemDelegate().param_max for row in self.selectedParameters(): param = self._model_model.item(row, 0).text() value = self._model_model.item(row, 1).text() min_t = self._model_model.item(row, min_col).text() max_t = self._model_model.item(row, max_col).text() # Create a Constraint object constraint = Constraint(param=param, value=value, min=min_t, max=max_t) # Create a new item and add the Constraint object as a child item = QtGui.QStandardItem() item.setData(constraint) self._model_model.item(row, 1).setChild(0, item) # Assumed correctness from the validator value = float(value) # BUMPS calculates log(max-min) without any checks, so let's assign minor range min_v = value - (value/10000.0) max_v = value + (value/10000.0) # Set min/max to the value constrained self._model_model.item(row, min_col).setText(str(min_v)) self._model_model.item(row, max_col).setText(str(max_v)) self.constraintAddedSignal.emit([row]) # Show visual hints for the constraint font = QtGui.QFont() font.setItalic(True) brush = QtGui.QBrush(QtGui.QColor('blue')) self.modifyViewOnRow(row, font=font, brush=brush) self.communicate.statusBarUpdateSignal.emit('Constraint added') def deleteConstraint(self): """ Delete constraints from selected parameters. """ params = [s.data() for s in self.lstParams.selectionModel().selectedRows() if self.isCheckable(s.row())] for param in params: self.deleteConstraintOnParameter(param=param) def deleteConstraintOnParameter(self, param=None): """ Delete the constraint on model parameter 'param' """ min_col = self.lstParams.itemDelegate().param_min max_col = self.lstParams.itemDelegate().param_max for row in range(self._model_model.rowCount()): if not self.rowHasConstraint(row): continue # Get the Constraint object from of the model item item = self._model_model.item(row, 1) constraint = self.getConstraintForRow(row) if constraint is None: continue if not isinstance(constraint, Constraint): continue if param and constraint.param != param: continue # Now we got the right row. Delete the constraint and clean up # Retrieve old values and put them on the model if constraint.min is not None: self._model_model.item(row, min_col).setText(constraint.min) if constraint.max is not None: self._model_model.item(row, max_col).setText(constraint.max) # Remove constraint item item.removeRow(0) self.constraintAddedSignal.emit([row]) self.modifyViewOnRow(row) self.communicate.statusBarUpdateSignal.emit('Constraint removed') def getConstraintForRow(self, row): """ For the given row, return its constraint, if any """ try: item = self._model_model.item(row, 1) return item.child(0).data() except AttributeError: # return none when no constraints return None def rowHasConstraint(self, row): """ Finds out if row of the main model has a constraint child """ item = self._model_model.item(row,1) if item.hasChildren(): c = item.child(0).data() if isinstance(c, Constraint): return True return False def rowHasActiveConstraint(self, row): """ Finds out if row of the main model has an active constraint child """ item = self._model_model.item(row,1) if item.hasChildren(): c = item.child(0).data() if isinstance(c, Constraint) and c.active: return True return False def rowHasActiveComplexConstraint(self, row): """ Finds out if row of the main model has an active, nontrivial constraint child """ item = self._model_model.item(row,1) if item.hasChildren(): c = item.child(0).data() if isinstance(c, Constraint) and c.func and c.active: return True return False def selectParameters(self): """ Selected parameter is chosen for fitting """ status = QtCore.Qt.Checked self.setParameterSelection(status) def deselectParameters(self): """ Selected parameters are removed for fitting """ status = QtCore.Qt.Unchecked self.setParameterSelection(status) def selectedParameters(self): """ Returns list of selected (highlighted) parameters """ return [s.row() for s in self.lstParams.selectionModel().selectedRows() if self.isCheckable(s.row())] def setParameterSelection(self, status=QtCore.Qt.Unchecked): """ Selected parameters are chosen for fitting """ # Convert to proper indices and set requested enablement for row in self.selectedParameters(): self._model_model.item(row, 0).setCheckState(status) def getConstraintsForModel(self): """ Return a list of tuples. Each tuple contains constraints mapped as ('constrained parameter', 'function to constrain') e.g. [('sld','5*sld_solvent')] """ param_number = self._model_model.rowCount() params = [(self._model_model.item(s, 0).text(), self._model_model.item(s, 1).child(0).data().func) for s in range(param_number) if self.rowHasActiveConstraint(s)] return params def getComplexConstraintsForModel(self): """ Return a list of tuples. Each tuple contains constraints mapped as ('constrained parameter', 'function to constrain') e.g. [('sld','5*M2.sld_solvent')]. Only for constraints with defined VALUE """ param_number = self._model_model.rowCount() params = [(self._model_model.item(s, 0).text(), self._model_model.item(s, 1).child(0).data().func) for s in range(param_number) if self.rowHasActiveComplexConstraint(s)] return params def getConstraintObjectsForModel(self): """ Returns Constraint objects present on the whole model """ param_number = self._model_model.rowCount() constraints = [self._model_model.item(s, 1).child(0).data() for s in range(param_number) if self.rowHasConstraint(s)] return constraints def getConstraintsForFitting(self): """ Return a list of constraints in format ready for use in fiting """ # Get constraints constraints = self.getComplexConstraintsForModel() # See if there are any constraints across models multi_constraints = [cons for cons in constraints if self.isConstraintMultimodel(cons[1])] if multi_constraints: # Let users choose what to do msg = "The current fit contains constraints relying on other fit pages.\n" msg += "Parameters with those constraints are:\n" +\ '\n'.join([cons[0] for cons in multi_constraints]) msg += "\n\nWould you like to remove these constraints or cancel fitting?" msgbox = QtWidgets.QMessageBox(self) msgbox.setIcon(QtWidgets.QMessageBox.Warning) msgbox.setText(msg) msgbox.setWindowTitle("Existing Constraints") # custom buttons button_remove = QtWidgets.QPushButton("Remove") msgbox.addButton(button_remove, QtWidgets.QMessageBox.YesRole) button_cancel = QtWidgets.QPushButton("Cancel") msgbox.addButton(button_cancel, QtWidgets.QMessageBox.RejectRole) retval = msgbox.exec_() if retval == QtWidgets.QMessageBox.RejectRole: # cancel fit raise ValueError("Fitting cancelled") else: # remove constraint for cons in multi_constraints: self.deleteConstraintOnParameter(param=cons[0]) # re-read the constraints constraints = self.getComplexConstraintsForModel() return constraints def showModelDescription(self): """ Creates a window with model description, when right clicked in the treeview """ msg = 'Model description:\n' if self.kernel_module is not None: if str(self.kernel_module.description).rstrip().lstrip() == '': msg += "Sorry, no information is available for this model." else: msg += self.kernel_module.description + '\n' else: msg += "You must select a model to get information on this" menu = QtWidgets.QMenu() label = QtWidgets.QLabel(msg) action = QtWidgets.QWidgetAction(self) action.setDefaultWidget(label) menu.addAction(action) return menu def onSelectModel(self): """ Respond to select Model from list event """ model = self.cbModel.currentText() # empty combobox forced to be read if not model: return # Reset structure factor self.cbStructureFactor.setCurrentIndex(0) # Reset parameters to fit self.parameters_to_fit = None self.has_error_column = False self.has_poly_error_column = False self.respondToModelStructure(model=model, structure_factor=None) def onSelectBatchFilename(self, data_index): """ Update the logic based on the selected file in batch fitting """ self._index = self.all_data[data_index] self.logic.data = GuiUtils.dataFromItem(self.all_data[data_index]) self.updateQRange() def onSelectStructureFactor(self): """ Select Structure Factor from list """ model = str(self.cbModel.currentText()) category = str(self.cbCategory.currentText()) structure = str(self.cbStructureFactor.currentText()) if category == CATEGORY_STRUCTURE: model = None self.respondToModelStructure(model=model, structure_factor=structure) def onCustomModelChange(self): """ Reload the custom model combobox """ self.custom_models = self.customModels() self.readCustomCategoryInfo() # See if we need to update the combo in-place if self.cbCategory.currentText() != CATEGORY_CUSTOM: return current_text = self.cbModel.currentText() self.cbModel.blockSignals(True) self.cbModel.clear() self.cbModel.blockSignals(False) self.enableModelCombo() self.disableStructureCombo() # Retrieve the list of models model_list = self.master_category_dict[CATEGORY_CUSTOM] # Populate the models combobox self.cbModel.addItems(sorted([model for (model, _) in model_list])) new_index = self.cbModel.findText(current_text) if new_index != -1: self.cbModel.setCurrentIndex(self.cbModel.findText(current_text)) def onSelectionChanged(self): """ React to parameter selection """ rows = self.lstParams.selectionModel().selectedRows() # Clean previous messages self.communicate.statusBarUpdateSignal.emit("") if len(rows) == 1: # Show constraint, if present row = rows[0].row() if self.rowHasConstraint(row): func = self.getConstraintForRow(row).func if func is not None: self.communicate.statusBarUpdateSignal.emit("Active constrain: "+func) def replaceConstraintName(self, old_name, new_name=""): """ Replace names of models in defined constraints """ param_number = self._model_model.rowCount() # loop over parameters for row in range(param_number): if self.rowHasConstraint(row): func = self._model_model.item(row, 1).child(0).data().func if old_name in func: new_func = func.replace(old_name, new_name) self._model_model.item(row, 1).child(0).data().func = new_func def isConstraintMultimodel(self, constraint): """ Check if the constraint function text contains current model name """ current_model_name = self.kernel_module.name if current_model_name in constraint: return False else: return True def updateData(self): """ Helper function for recalculation of data used in plotting """ # Update the chart if self.data_is_loaded: self.cmdPlot.setText("Show Plot") self.calculateQGridForModel() else: self.cmdPlot.setText("Calculate") # Create default datasets if no data passed self.createDefaultDataset() def respondToModelStructure(self, model=None, structure_factor=None): # Set enablement on calculate/plot self.cmdPlot.setEnabled(True) # kernel parameters -> model_model self.SASModelToQModel(model, structure_factor) # Update plot self.updateData() # Update state stack self.updateUndo() # Let others know self.newModelSignal.emit() def onSelectCategory(self): """ Select Category from list """ category = self.cbCategory.currentText() # Check if the user chose "Choose category entry" if category == CATEGORY_DEFAULT: # if the previous category was not the default, keep it. # Otherwise, just return if self._previous_category_index != 0: # We need to block signals, or else state changes on perceived unchanged conditions self.cbCategory.blockSignals(True) self.cbCategory.setCurrentIndex(self._previous_category_index) self.cbCategory.blockSignals(False) return if category == CATEGORY_STRUCTURE: self.disableModelCombo() self.enableStructureCombo() self._model_model.clear() return # Safely clear and enable the model combo self.cbModel.blockSignals(True) self.cbModel.clear() self.cbModel.blockSignals(False) self.enableModelCombo() self.disableStructureCombo() self._previous_category_index = self.cbCategory.currentIndex() # Retrieve the list of models model_list = self.master_category_dict[category] # Populate the models combobox self.cbModel.addItems(sorted([model for (model, _) in model_list])) def onPolyModelChange(self, item): """ Callback method for updating the main model and sasmodel parameters with the GUI values in the polydispersity view """ model_column = item.column() model_row = item.row() name_index = self._poly_model.index(model_row, 0) parameter_name = str(name_index.data()).lower() # "distribution of sld" etc. if "distribution of" in parameter_name: # just the last word parameter_name = parameter_name.rsplit()[-1] # Extract changed value. if model_column == self.lstPoly.itemDelegate().poly_parameter: # Is the parameter checked for fitting? value = item.checkState() parameter_name = parameter_name + '.width' if value == QtCore.Qt.Checked: self.parameters_to_fit.append(parameter_name) else: if parameter_name in self.parameters_to_fit: self.parameters_to_fit.remove(parameter_name) self.cmdFit.setEnabled(self.parameters_to_fit != [] and self.logic.data_is_loaded) return elif model_column in [self.lstPoly.itemDelegate().poly_min, self.lstPoly.itemDelegate().poly_max]: try: value = GuiUtils.toDouble(item.text()) except TypeError: # Can't be converted properly, bring back the old value and exit return current_details = self.kernel_module.details[parameter_name] current_details[model_column-1] = value elif model_column == self.lstPoly.itemDelegate().poly_function: # name of the function - just pass return else: try: value = GuiUtils.toDouble(item.text()) except TypeError: # Can't be converted properly, bring back the old value and exit return # Update the sasmodel # PD[ratio] -> width, npts -> npts, nsigs -> nsigmas self.kernel_module.setParam(parameter_name + '.' + \ self.lstPoly.itemDelegate().columnDict()[model_column], value) # Update plot self.updateData() def onMagnetModelChange(self, item): """ Callback method for updating the sasmodel magnetic parameters with the GUI values """ model_column = item.column() model_row = item.row() name_index = self._magnet_model.index(model_row, 0) parameter_name = str(self._magnet_model.data(name_index)) if model_column == 0: value = item.checkState() if value == QtCore.Qt.Checked: self.parameters_to_fit.append(parameter_name) else: if parameter_name in self.parameters_to_fit: self.parameters_to_fit.remove(parameter_name) self.cmdFit.setEnabled(self.parameters_to_fit != [] and self.logic.data_is_loaded) # Update state stack self.updateUndo() return # Extract changed value. try: value = GuiUtils.toDouble(item.text()) except TypeError: # Unparsable field return property_index = self._magnet_model.headerData(1, model_column)-1 # Value, min, max, etc. # Update the parameter value - note: this supports +/-inf as well self.kernel_module.params[parameter_name] = value # min/max to be changed in self.kernel_module.details[parameter_name] = ['Ang', 0.0, inf] self.kernel_module.details[parameter_name][property_index] = value # Force the chart update when actual parameters changed if model_column == 1: self.recalculatePlotData() # Update state stack self.updateUndo() def onHelp(self): """ Show the "Fitting" section of help """ tree_location = "/user/sasgui/perspectives/fitting/" # Actual file will depend on the current tab tab_id = self.tabFitting.currentIndex() helpfile = "fitting.html" if tab_id == 0: helpfile = "fitting_help.html" elif tab_id == 1: helpfile = "residuals_help.html" elif tab_id == 2: helpfile = "resolution.html" elif tab_id == 3: helpfile = "pd/polydispersity.html" elif tab_id == 4: helpfile = "magnetism/magnetism.html" help_location = tree_location + helpfile self.showHelp(help_location) def showHelp(self, url): """ Calls parent's method for opening an HTML page """ self.parent.showHelp(url) def onDisplayMagneticAngles(self): """ Display a simple image showing direction of magnetic angles """ self.magneticAnglesWidget.show() def onFit(self): """ Perform fitting on the current data """ if self.fit_started: self.stopFit() return # initialize fitter constants fit_id = 0 handler = None batch_inputs = {} batch_outputs = {} #--------------------------------- if LocalConfig.USING_TWISTED: handler = None updater = None else: handler = ConsoleUpdate(parent=self.parent, manager=self, improvement_delta=0.1) updater = handler.update_fit # Prepare the fitter object try: fitters, _ = self.prepareFitters() except ValueError as ex: # This should not happen! GUI explicitly forbids this situation self.communicate.statusBarUpdateSignal.emit(str(ex)) return # Create the fitting thread, based on the fitter completefn = self.batchFittingCompleted if self.is_batch_fitting else self.fittingCompleted self.calc_fit = FitThread(handler=handler, fn=fitters, batch_inputs=batch_inputs, batch_outputs=batch_outputs, page_id=[[self.page_id]], updatefn=updater, completefn=completefn, reset_flag=self.is_chain_fitting) if LocalConfig.USING_TWISTED: # start the trhrhread with twisted calc_thread = threads.deferToThread(self.calc_fit.compute) calc_thread.addCallback(completefn) calc_thread.addErrback(self.fitFailed) else: # Use the old python threads + Queue self.calc_fit.queue() self.calc_fit.ready(2.5) self.communicate.statusBarUpdateSignal.emit('Fitting started...') self.fit_started = True # Disable some elements self.setFittingStarted() def stopFit(self): """ Attempt to stop the fitting thread """ if self.calc_fit is None or not self.calc_fit.isrunning(): return self.calc_fit.stop() #self.fit_started=False #re-enable the Fit button self.setFittingStopped() msg = "Fitting cancelled." self.communicate.statusBarUpdateSignal.emit(msg) def updateFit(self): """ """ print("UPDATE FIT") pass def fitFailed(self, reason): """ """ self.setFittingStopped() msg = "Fitting failed with: "+ str(reason) self.communicate.statusBarUpdateSignal.emit(msg) def batchFittingCompleted(self, result): """ Send the finish message from calculate threads to main thread """ self.batchFittingFinishedSignal.emit(result) def batchFitComplete(self, result): """ Receive and display batch fitting results """ #re-enable the Fit button self.setFittingStopped() # Show the grid panel self.grid_window = BatchOutputPanel(parent=self, output_data=result[0]) self.grid_window.show() def fittingCompleted(self, result): """ Send the finish message from calculate threads to main thread """ self.fittingFinishedSignal.emit(result) def fitComplete(self, result): """ Receive and display fitting results "result" is a tuple of actual result list and the fit time in seconds """ #re-enable the Fit button self.setFittingStopped() if result is None: msg = "Fitting failed." self.communicate.statusBarUpdateSignal.emit(msg) return res_list = result[0][0] res = res_list[0] if res.fitness is None or \ not np.isfinite(res.fitness) or \ np.any(res.pvec is None) or \ not np.all(np.isfinite(res.pvec)): msg = "Fitting did not converge!" self.communicate.statusBarUpdateSignal.emit(msg) msg += res.mesg logging.error(msg) return elapsed = result[1] if self.calc_fit._interrupting: msg = "Fitting cancelled by user after: %s s." % GuiUtils.formatNumber(elapsed) logging.warning("\n"+msg+"\n") else: msg = "Fitting completed successfully in: %s s." % GuiUtils.formatNumber(elapsed) self.communicate.statusBarUpdateSignal.emit(msg) self.chi2 = res.fitness param_list = res.param_list # ['radius', 'radius.width'] param_values = res.pvec # array([ 0.36221662, 0.0146783 ]) param_stderr = res.stderr # array([ 1.71293015, 1.71294233]) params_and_errors = list(zip(param_values, param_stderr)) param_dict = dict(zip(param_list, params_and_errors)) # Dictionary of fitted parameter: value, error # e.g. param_dic = {"sld":(1.703, 0.0034), "length":(33.455, -0.0983)} self.updateModelFromList(param_dict) self.updatePolyModelFromList(param_dict) self.updateMagnetModelFromList(param_dict) # update charts self.onPlot() # Read only value - we can get away by just printing it here chi2_repr = GuiUtils.formatNumber(self.chi2, high=True) self.lblChi2Value.setText(chi2_repr) def prepareFitters(self, fitter=None, fit_id=0): """ Prepare the Fitter object for use in fitting """ # fitter = None -> single/batch fitting # fitter = Fit() -> simultaneous fitting # Data going in data = self.logic.data model = self.kernel_module qmin = self.q_range_min qmax = self.q_range_max params_to_fit = self.parameters_to_fit if (not params_to_fit): raise ValueError('Fitting requires at least one parameter to optimize.') # Potential weights added directly to data self.addWeightingToData(data) # Potential smearing added # Remember that smearing_min/max can be None -> # deal with it until Python gets discriminated unions smearing, accuracy, smearing_min, smearing_max = self.smearing_widget.state() # Get the constraints. constraints = self.getComplexConstraintsForModel() if fitter is None: # For single fits - check for inter-model constraints constraints = self.getConstraintsForFitting() smearer = None handler = None batch_inputs = {} batch_outputs = {} fitters = [] for fit_index in self.all_data: fitter_single = Fit() if fitter is None else fitter data = GuiUtils.dataFromItem(fit_index) try: fitter_single.set_model(model, fit_id, params_to_fit, data=data, constraints=constraints) except ValueError as ex: raise ValueError("Setting model parameters failed with: %s" % ex) qmin, qmax, _ = self.logic.computeRangeFromData(data) fitter_single.set_data(data=data, id=fit_id, smearer=smearer, qmin=qmin, qmax=qmax) fitter_single.select_problem_for_fit(id=fit_id, value=1) if fitter is None: # Assign id to the new fitter only fitter_single.fitter_id = [self.page_id] fit_id += 1 fitters.append(fitter_single) return fitters, fit_id def iterateOverModel(self, func): """ Take func and throw it inside the model row loop """ for row_i in range(self._model_model.rowCount()): func(row_i) def updateModelFromList(self, param_dict): """ Update the model with new parameters, create the errors column """ assert isinstance(param_dict, dict) if not dict: return def updateFittedValues(row): # Utility function for main model update # internal so can use closure for param_dict param_name = str(self._model_model.item(row, 0).text()) if param_name not in list(param_dict.keys()): return # modify the param value param_repr = GuiUtils.formatNumber(param_dict[param_name][0], high=True) self._model_model.item(row, 1).setText(param_repr) if self.has_error_column: error_repr = GuiUtils.formatNumber(param_dict[param_name][1], high=True) self._model_model.item(row, 2).setText(error_repr) def updatePolyValues(row): # Utility function for updateof polydispersity part of the main model param_name = str(self._model_model.item(row, 0).text())+'.width' if param_name not in list(param_dict.keys()): return # modify the param value param_repr = GuiUtils.formatNumber(param_dict[param_name][0], high=True) self._model_model.item(row, 0).child(0).child(0,1).setText(param_repr) def createErrorColumn(row): # Utility function for error column update item = QtGui.QStandardItem() def createItem(param_name): error_repr = GuiUtils.formatNumber(param_dict[param_name][1], high=True) item.setText(error_repr) def curr_param(): return str(self._model_model.item(row, 0).text()) [createItem(param_name) for param_name in list(param_dict.keys()) if curr_param() == param_name] error_column.append(item) # block signals temporarily, so we don't end up # updating charts with every single model change on the end of fitting self._model_model.blockSignals(True) self.iterateOverModel(updateFittedValues) self.iterateOverModel(updatePolyValues) self._model_model.blockSignals(False) if self.has_error_column: return error_column = [] self.lstParams.itemDelegate().addErrorColumn() self.iterateOverModel(createErrorColumn) # switch off reponse to model change self._model_model.insertColumn(2, error_column) FittingUtilities.addErrorHeadersToModel(self._model_model) # Adjust the table cells width. # TODO: find a way to dynamically adjust column width while resized expanding self.lstParams.resizeColumnToContents(0) self.lstParams.resizeColumnToContents(4) self.lstParams.resizeColumnToContents(5) self.lstParams.setSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Expanding) self.has_error_column = True def updatePolyModelFromList(self, param_dict): """ Update the polydispersity model with new parameters, create the errors column """ assert isinstance(param_dict, dict) if not dict: return def iterateOverPolyModel(func): """ Take func and throw it inside the poly model row loop """ for row_i in range(self._poly_model.rowCount()): func(row_i) def updateFittedValues(row_i): # Utility function for main model update # internal so can use closure for param_dict if row_i >= self._poly_model.rowCount(): return param_name = str(self._poly_model.item(row_i, 0).text()).rsplit()[-1] + '.width' if param_name not in list(param_dict.keys()): return # modify the param value param_repr = GuiUtils.formatNumber(param_dict[param_name][0], high=True) self._poly_model.item(row_i, 1).setText(param_repr) if self.has_poly_error_column: error_repr = GuiUtils.formatNumber(param_dict[param_name][1], high=True) self._poly_model.item(row_i, 2).setText(error_repr) def createErrorColumn(row_i): # Utility function for error column update if row_i >= self._poly_model.rowCount(): return item = QtGui.QStandardItem() def createItem(param_name): error_repr = GuiUtils.formatNumber(param_dict[param_name][1], high=True) item.setText(error_repr) def poly_param(): return str(self._poly_model.item(row_i, 0).text()).rsplit()[-1] + '.width' [createItem(param_name) for param_name in list(param_dict.keys()) if poly_param() == param_name] error_column.append(item) # block signals temporarily, so we don't end up # updating charts with every single model change on the end of fitting self._poly_model.blockSignals(True) iterateOverPolyModel(updateFittedValues) self._poly_model.blockSignals(False) if self.has_poly_error_column: return self.lstPoly.itemDelegate().addErrorColumn() error_column = [] iterateOverPolyModel(createErrorColumn) # switch off reponse to model change self._poly_model.blockSignals(True) self._poly_model.insertColumn(2, error_column) self._poly_model.blockSignals(False) FittingUtilities.addErrorPolyHeadersToModel(self._poly_model) self.has_poly_error_column = True def updateMagnetModelFromList(self, param_dict): """ Update the magnetic model with new parameters, create the errors column """ assert isinstance(param_dict, dict) if not dict: return if self._magnet_model.rowCount() == 0: return def iterateOverMagnetModel(func): """ Take func and throw it inside the magnet model row loop """ for row_i in range(self._model_model.rowCount()): func(row_i) def updateFittedValues(row): # Utility function for main model update # internal so can use closure for param_dict if self._magnet_model.item(row, 0) is None: return param_name = str(self._magnet_model.item(row, 0).text()) if param_name not in list(param_dict.keys()): return # modify the param value param_repr = GuiUtils.formatNumber(param_dict[param_name][0], high=True) self._magnet_model.item(row, 1).setText(param_repr) if self.has_magnet_error_column: error_repr = GuiUtils.formatNumber(param_dict[param_name][1], high=True) self._magnet_model.item(row, 2).setText(error_repr) def createErrorColumn(row): # Utility function for error column update item = QtGui.QStandardItem() def createItem(param_name): error_repr = GuiUtils.formatNumber(param_dict[param_name][1], high=True) item.setText(error_repr) def curr_param(): return str(self._magnet_model.item(row, 0).text()) [createItem(param_name) for param_name in list(param_dict.keys()) if curr_param() == param_name] error_column.append(item) # block signals temporarily, so we don't end up # updating charts with every single model change on the end of fitting self._magnet_model.blockSignals(True) iterateOverMagnetModel(updateFittedValues) self._magnet_model.blockSignals(False) if self.has_magnet_error_column: return self.lstMagnetic.itemDelegate().addErrorColumn() error_column = [] iterateOverMagnetModel(createErrorColumn) # switch off reponse to model change self._magnet_model.blockSignals(True) self._magnet_model.insertColumn(2, error_column) self._magnet_model.blockSignals(False) FittingUtilities.addErrorHeadersToModel(self._magnet_model) self.has_magnet_error_column = True def onPlot(self): """ Plot the current set of data """ # Regardless of previous state, this should now be `plot show` functionality only self.cmdPlot.setText("Show Plot") # Force data recalculation so existing charts are updated self.recalculatePlotData() self.showPlot() def recalculatePlotData(self): """ Generate a new dataset for model """ if not self.data_is_loaded: self.createDefaultDataset() self.calculateQGridForModel() def showPlot(self): """ Show the current plot in MPL """ # Show the chart if ready data_to_show = self.data if self.data_is_loaded else self.model_data if data_to_show is not None: self.communicate.plotRequestedSignal.emit([data_to_show]) def onOptionsUpdate(self): """ Update local option values and replot """ self.q_range_min, self.q_range_max, self.npts, self.log_points, self.weighting = \ self.options_widget.state() # set Q range labels on the main tab self.lblMinRangeDef.setText(str(self.q_range_min)) self.lblMaxRangeDef.setText(str(self.q_range_max)) self.recalculatePlotData() def setDefaultStructureCombo(self): """ Fill in the structure factors combo box with defaults """ structure_factor_list = self.master_category_dict.pop(CATEGORY_STRUCTURE) factors = [factor[0] for factor in structure_factor_list] factors.insert(0, STRUCTURE_DEFAULT) self.cbStructureFactor.clear() self.cbStructureFactor.addItems(sorted(factors)) def createDefaultDataset(self): """ Generate default Dataset 1D/2D for the given model """ # Create default datasets if no data passed if self.is2D: qmax = self.q_range_max/np.sqrt(2) qstep = self.npts self.logic.createDefault2dData(qmax, qstep, self.tab_id) return elif self.log_points: qmin = -10.0 if self.q_range_min < 1.e-10 else np.log10(self.q_range_min) qmax = 10.0 if self.q_range_max > 1.e10 else np.log10(self.q_range_max) interval = np.logspace(start=qmin, stop=qmax, num=self.npts, endpoint=True, base=10.0) else: interval = np.linspace(start=self.q_range_min, stop=self.q_range_max, num=self.npts, endpoint=True) self.logic.createDefault1dData(interval, self.tab_id) def readCategoryInfo(self): """ Reads the categories in from file """ self.master_category_dict = defaultdict(list) self.by_model_dict = defaultdict(list) self.model_enabled_dict = defaultdict(bool) categorization_file = CategoryInstaller.get_user_file() if not os.path.isfile(categorization_file): categorization_file = CategoryInstaller.get_default_file() with open(categorization_file, 'rb') as cat_file: self.master_category_dict = json.load(cat_file) self.regenerateModelDict() # Load the model dict models = load_standard_models() for model in models: self.models[model.name] = model self.readCustomCategoryInfo() def readCustomCategoryInfo(self): """ Reads the custom model category """ #Looking for plugins self.plugins = list(self.custom_models.values()) plugin_list = [] for name, plug in self.custom_models.items(): self.models[name] = plug plugin_list.append([name, True]) self.master_category_dict[CATEGORY_CUSTOM] = plugin_list def regenerateModelDict(self): """ Regenerates self.by_model_dict which has each model name as the key and the list of categories belonging to that model along with the enabled mapping """ self.by_model_dict = defaultdict(list) for category in self.master_category_dict: for (model, enabled) in self.master_category_dict[category]: self.by_model_dict[model].append(category) self.model_enabled_dict[model] = enabled def addBackgroundToModel(self, model): """ Adds background parameter with default values to the model """ assert isinstance(model, QtGui.QStandardItemModel) checked_list = ['background', '0.001', '-inf', 'inf', '1/cm'] FittingUtilities.addCheckedListToModel(model, checked_list) last_row = model.rowCount()-1 model.item(last_row, 0).setEditable(False) model.item(last_row, 4).setEditable(False) def addScaleToModel(self, model): """ Adds scale parameter with default values to the model """ assert isinstance(model, QtGui.QStandardItemModel) checked_list = ['scale', '1.0', '0.0', 'inf', ''] FittingUtilities.addCheckedListToModel(model, checked_list) last_row = model.rowCount()-1 model.item(last_row, 0).setEditable(False) model.item(last_row, 4).setEditable(False) def addWeightingToData(self, data): """ Adds weighting contribution to fitting data """ # Send original data for weighting weight = FittingUtilities.getWeight(data=data, is2d=self.is2D, flag=self.weighting) update_module = data.err_data if self.is2D else data.dy # Overwrite relevant values in data update_module = weight def updateQRange(self): """ Updates Q Range display """ if self.data_is_loaded: self.q_range_min, self.q_range_max, self.npts = self.logic.computeDataRange() # set Q range labels on the main tab self.lblMinRangeDef.setText(str(self.q_range_min)) self.lblMaxRangeDef.setText(str(self.q_range_max)) # set Q range labels on the options tab self.options_widget.updateQRange(self.q_range_min, self.q_range_max, self.npts) def SASModelToQModel(self, model_name, structure_factor=None): """ Setting model parameters into table based on selected category """ # Crete/overwrite model items self._model_model.clear() # First, add parameters from the main model if model_name is not None: self.fromModelToQModel(model_name) # Then, add structure factor derived parameters if structure_factor is not None and structure_factor != "None": if model_name is None: # Instantiate the current sasmodel for SF-only models self.kernel_module = self.models[structure_factor]() self.fromStructureFactorToQModel(structure_factor) else: # Allow the SF combobox visibility for the given sasmodel self.enableStructureFactorControl(structure_factor) # Then, add multishells if model_name is not None: # Multishell models need additional treatment self.addExtraShells() # Add polydispersity to the model self.setPolyModel() # Add magnetic parameters to the model self.setMagneticModel() # Adjust the table cells width self.lstParams.resizeColumnToContents(0) self.lstParams.setSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Expanding) # Now we claim the model has been loaded self.model_is_loaded = True # Change the model name to a monicker self.kernel_module.name = self.modelName() # (Re)-create headers FittingUtilities.addHeadersToModel(self._model_model) self.lstParams.header().setFont(self.boldFont) # Update Q Ranges self.updateQRange() def fromModelToQModel(self, model_name): """ Setting model parameters into QStandardItemModel based on selected _model_ """ name = model_name if self.cbCategory.currentText() == CATEGORY_CUSTOM: # custom kernel load requires full path name = os.path.join(ModelUtilities.find_plugins_dir(), model_name+".py") kernel_module = generate.load_kernel_module(name) self.model_parameters = modelinfo.make_parameter_table(getattr(kernel_module, 'parameters', [])) # Instantiate the current sasmodel self.kernel_module = self.models[model_name]() # Explicitly add scale and background with default values temp_undo_state = self.undo_supported self.undo_supported = False self.addScaleToModel(self._model_model) self.addBackgroundToModel(self._model_model) self.undo_supported = temp_undo_state self.shell_names = self.shellNamesList() # Update the QModel new_rows = FittingUtilities.addParametersToModel(self.model_parameters, self.kernel_module, self.is2D) for row in new_rows: self._model_model.appendRow(row) # Update the counter used for multishell display self._last_model_row = self._model_model.rowCount() def fromStructureFactorToQModel(self, structure_factor): """ Setting model parameters into QStandardItemModel based on selected _structure factor_ """ structure_module = generate.load_kernel_module(structure_factor) structure_parameters = modelinfo.make_parameter_table(getattr(structure_module, 'parameters', [])) structure_kernel = self.models[structure_factor]() self.kernel_module._model_info = product.make_product_info(self.kernel_module._model_info, structure_kernel._model_info) new_rows = FittingUtilities.addSimpleParametersToModel(structure_parameters, self.is2D) for row in new_rows: self._model_model.appendRow(row) # Update the counter used for multishell display self._last_model_row = self._model_model.rowCount() def onMainParamsChange(self, item): """ Callback method for updating the sasmodel parameters with the GUI values """ model_column = item.column() if model_column == 0: self.checkboxSelected(item) self.cmdFit.setEnabled(self.parameters_to_fit != [] and self.logic.data_is_loaded) # Update state stack self.updateUndo() return model_row = item.row() name_index = self._model_model.index(model_row, 0) # Extract changed value. try: value = GuiUtils.toDouble(item.text()) except TypeError: # Unparsable field return parameter_name = str(self._model_model.data(name_index)) # sld, background etc. # Update the parameter value - note: this supports +/-inf as well self.kernel_module.params[parameter_name] = value # Update the parameter value - note: this supports +/-inf as well param_column = self.lstParams.itemDelegate().param_value min_column = self.lstParams.itemDelegate().param_min max_column = self.lstParams.itemDelegate().param_max if model_column == param_column: self.kernel_module.setParam(parameter_name, value) elif model_column == min_column: # min/max to be changed in self.kernel_module.details[parameter_name] = ['Ang', 0.0, inf] self.kernel_module.details[parameter_name][1] = value elif model_column == max_column: self.kernel_module.details[parameter_name][2] = value else: # don't update the chart return # TODO: magnetic params in self.kernel_module.details['M0:parameter_name'] = value # TODO: multishell params in self.kernel_module.details[??] = value # Force the chart update when actual parameters changed if model_column == 1: self.recalculatePlotData() # Update state stack self.updateUndo() def isCheckable(self, row): return self._model_model.item(row, 0).isCheckable() def checkboxSelected(self, item): # Assure we're dealing with checkboxes if not item.isCheckable(): return status = item.checkState() # If multiple rows selected - toggle all of them, filtering uncheckable # Switch off signaling from the model to avoid recursion self._model_model.blockSignals(True) # Convert to proper indices and set requested enablement self.setParameterSelection(status) #[self._model_model.item(row, 0).setCheckState(status) for row in self.selectedParameters()] self._model_model.blockSignals(False) # update the list of parameters to fit main_params = self.checkedListFromModel(self._model_model) poly_params = self.checkedListFromModel(self._poly_model) magnet_params = self.checkedListFromModel(self._magnet_model) # Retrieve poly params names poly_params = [param.rsplit()[-1] + '.width' for param in poly_params] self.parameters_to_fit = main_params + poly_params + magnet_params def checkedListFromModel(self, model): """ Returns list of checked parameters for given model """ def isChecked(row): return model.item(row, 0).checkState() == QtCore.Qt.Checked return [str(model.item(row_index, 0).text()) for row_index in range(model.rowCount()) if isChecked(row_index)] def createNewIndex(self, fitted_data): """ Create a model or theory index with passed Data1D/Data2D """ if self.data_is_loaded: if not fitted_data.name: name = self.nameForFittedData(self.data.filename) fitted_data.title = name fitted_data.name = name fitted_data.filename = name fitted_data.symbol = "Line" self.updateModelIndex(fitted_data) else: name = self.nameForFittedData(self.kernel_module.id) fitted_data.title = name fitted_data.name = name fitted_data.filename = name fitted_data.symbol = "Line" self.createTheoryIndex(fitted_data) def updateModelIndex(self, fitted_data): """ Update a QStandardModelIndex containing model data """ name = self.nameFromData(fitted_data) # Make this a line if no other defined if hasattr(fitted_data, 'symbol') and fitted_data.symbol is None: fitted_data.symbol = 'Line' # Notify the GUI manager so it can update the main model in DataExplorer GuiUtils.updateModelItemWithPlot(self._index, fitted_data, name) def createTheoryIndex(self, fitted_data): """ Create a QStandardModelIndex containing model data """ name = self.nameFromData(fitted_data) # Notify the GUI manager so it can create the theory model in DataExplorer new_item = GuiUtils.createModelItemWithPlot(fitted_data, name=name) self.communicate.updateTheoryFromPerspectiveSignal.emit(new_item) def nameFromData(self, fitted_data): """ Return name for the dataset. Terribly impure function. """ if fitted_data.name is None: name = self.nameForFittedData(self.logic.data.filename) fitted_data.title = name fitted_data.name = name fitted_data.filename = name else: name = fitted_data.name return name def methodCalculateForData(self): '''return the method for data calculation''' return Calc1D if isinstance(self.data, Data1D) else Calc2D def methodCompleteForData(self): '''return the method for result parsin on calc complete ''' return self.complete1D if isinstance(self.data, Data1D) else self.complete2D def calculateQGridForModel(self): """ Prepare the fitting data object, based on current ModelModel """ if self.kernel_module is None: return # Awful API to a backend method. method = self.methodCalculateForData()(data=self.data, model=self.kernel_module, page_id=0, qmin=self.q_range_min, qmax=self.q_range_max, smearer=None, state=None, weight=None, fid=None, toggle_mode_on=False, completefn=None, update_chisqr=True, exception_handler=self.calcException, source=None) calc_thread = threads.deferToThread(method.compute) calc_thread.addCallback(self.methodCompleteForData()) calc_thread.addErrback(self.calculateDataFailed) def calculateDataFailed(self, reason): """ Thread returned error """ print("Calculate Data failed with ", reason) def complete1D(self, return_data): """ Plot the current 1D data """ fitted_data = self.logic.new1DPlot(return_data, self.tab_id) self.calculateResiduals(fitted_data) self.model_data = fitted_data def complete2D(self, return_data): """ Plot the current 2D data """ fitted_data = self.logic.new2DPlot(return_data) self.calculateResiduals(fitted_data) self.model_data = fitted_data def calculateResiduals(self, fitted_data): """ Calculate and print Chi2 and display chart of residuals """ # Create a new index for holding data fitted_data.symbol = "Line" # Modify fitted_data with weighting self.addWeightingToData(fitted_data) self.createNewIndex(fitted_data) # Calculate difference between return_data and logic.data self.chi2 = FittingUtilities.calculateChi2(fitted_data, self.logic.data) # Update the control chi2_repr = "---" if self.chi2 is None else GuiUtils.formatNumber(self.chi2, high=True) self.lblChi2Value.setText(chi2_repr) self.communicate.plotUpdateSignal.emit([fitted_data]) # Plot residuals if actual data if not self.data_is_loaded: return residuals_plot = FittingUtilities.plotResiduals(self.data, fitted_data) residuals_plot.id = "Residual " + residuals_plot.id self.createNewIndex(residuals_plot) #self.communicate.plotUpdateSignal.emit([residuals_plot]) def calcException(self, etype, value, tb): """ Thread threw an exception. """ # TODO: remimplement thread cancellation logging.error("".join(traceback.format_exception(etype, value, tb))) def setTableProperties(self, table): """ Setting table properties """ # Table properties table.verticalHeader().setVisible(False) table.setAlternatingRowColors(True) table.setSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Expanding) table.setSelectionBehavior(QtWidgets.QAbstractItemView.SelectRows) table.resizeColumnsToContents() # Header header = table.horizontalHeader() header.setSectionResizeMode(QtWidgets.QHeaderView.ResizeToContents) header.ResizeMode(QtWidgets.QHeaderView.Interactive) # Qt5: the following 2 lines crash - figure out why! # Resize column 0 and 7 to content #header.setSectionResizeMode(0, QtWidgets.QHeaderView.ResizeToContents) #header.setSectionResizeMode(7, QtWidgets.QHeaderView.ResizeToContents) def setPolyModel(self): """ Set polydispersity values """ if not self.model_parameters: return self._poly_model.clear() [self.setPolyModelParameters(i, param) for i, param in \ enumerate(self.model_parameters.form_volume_parameters) if param.polydisperse] FittingUtilities.addPolyHeadersToModel(self._poly_model) def setPolyModelParameters(self, i, param): """ Standard of multishell poly parameter driver """ param_name = param.name # see it the parameter is multishell if '[' in param.name: # Skip empty shells if self.current_shell_displayed == 0: return else: # Create as many entries as current shells for ishell in range(1, self.current_shell_displayed+1): # Remove [n] and add the shell numeral name = param_name[0:param_name.index('[')] + str(ishell) self.addNameToPolyModel(i, name) else: # Just create a simple param entry self.addNameToPolyModel(i, param_name) def addNameToPolyModel(self, i, param_name): """ Creates a checked row in the poly model with param_name """ # Polydisp. values from the sasmodel width = self.kernel_module.getParam(param_name + '.width') npts = self.kernel_module.getParam(param_name + '.npts') nsigs = self.kernel_module.getParam(param_name + '.nsigmas') _, min, max = self.kernel_module.details[param_name] # Construct a row with polydisp. related variable. # This will get added to the polydisp. model # Note: last argument needs extra space padding for decent display of the control checked_list = ["Distribution of " + param_name, str(width), str(min), str(max), str(npts), str(nsigs), "gaussian ",''] FittingUtilities.addCheckedListToModel(self._poly_model, checked_list) # All possible polydisp. functions as strings in combobox func = QtWidgets.QComboBox() func.addItems([str(name_disp) for name_disp in POLYDISPERSITY_MODELS.keys()]) # Set the default index func.setCurrentIndex(func.findText(DEFAULT_POLYDISP_FUNCTION)) ind = self._poly_model.index(i,self.lstPoly.itemDelegate().poly_function) self.lstPoly.setIndexWidget(ind, func) func.currentIndexChanged.connect(lambda: self.onPolyComboIndexChange(str(func.currentText()), i)) def onPolyFilenameChange(self, row_index): """ Respond to filename_updated signal from the delegate """ # For the given row, invoke the "array" combo handler array_caption = 'array' # Get the combo box reference ind = self._poly_model.index(row_index, self.lstPoly.itemDelegate().poly_function) widget = self.lstPoly.indexWidget(ind) # Update the combo box so it displays "array" widget.blockSignals(True) widget.setCurrentIndex(self.lstPoly.itemDelegate().POLYDISPERSE_FUNCTIONS.index(array_caption)) widget.blockSignals(False) # Invoke the file reader self.onPolyComboIndexChange(array_caption, row_index) def onPolyComboIndexChange(self, combo_string, row_index): """ Modify polydisp. defaults on function choice """ # Get npts/nsigs for current selection param = self.model_parameters.form_volume_parameters[row_index] file_index = self._poly_model.index(row_index, self.lstPoly.itemDelegate().poly_function) combo_box = self.lstPoly.indexWidget(file_index) def updateFunctionCaption(row): # Utility function for update of polydispersity function name in the main model param_name = str(self._model_model.item(row, 0).text()) if param_name != param.name: return # Modify the param value self._model_model.item(row, 0).child(0).child(0,4).setText(combo_string) if combo_string == 'array': try: self.loadPolydispArray(row_index) # Update main model for display self.iterateOverModel(updateFunctionCaption) # disable the row lo = self.lstPoly.itemDelegate().poly_pd hi = self.lstPoly.itemDelegate().poly_function [self._poly_model.item(row_index, i).setEnabled(False) for i in range(lo, hi)] return except IOError: combo_box.setCurrentIndex(self.orig_poly_index) # Pass for cancel/bad read pass # Enable the row in case it was disabled by Array self._poly_model.blockSignals(True) max_range = self.lstPoly.itemDelegate().poly_filename [self._poly_model.item(row_index, i).setEnabled(True) for i in range(7)] file_index = self._poly_model.index(row_index, self.lstPoly.itemDelegate().poly_filename) self._poly_model.setData(file_index, "") self._poly_model.blockSignals(False) npts_index = self._poly_model.index(row_index, self.lstPoly.itemDelegate().poly_npts) nsigs_index = self._poly_model.index(row_index, self.lstPoly.itemDelegate().poly_nsigs) npts = POLYDISPERSITY_MODELS[str(combo_string)].default['npts'] nsigs = POLYDISPERSITY_MODELS[str(combo_string)].default['nsigmas'] self._poly_model.setData(npts_index, npts) self._poly_model.setData(nsigs_index, nsigs) self.iterateOverModel(updateFunctionCaption) self.orig_poly_index = combo_box.currentIndex() def loadPolydispArray(self, row_index): """ Show the load file dialog and loads requested data into state """ datafile = QtWidgets.QFileDialog.getOpenFileName( self, "Choose a weight file", "", "All files (*.*)", None, QtWidgets.QFileDialog.DontUseNativeDialog)[0] if not datafile: logging.info("No weight data chosen.") raise IOError values = [] weights = [] def appendData(data_tuple): """ Fish out floats from a tuple of strings """ try: values.append(float(data_tuple[0])) weights.append(float(data_tuple[1])) except (ValueError, IndexError): # just pass through if line with bad data return with open(datafile, 'r') as column_file: column_data = [line.rstrip().split() for line in column_file.readlines()] [appendData(line) for line in column_data] # If everything went well - update the sasmodel values self.disp_model = POLYDISPERSITY_MODELS['array']() self.disp_model.set_weights(np.array(values), np.array(weights)) # + update the cell with filename fname = os.path.basename(str(datafile)) fname_index = self._poly_model.index(row_index, self.lstPoly.itemDelegate().poly_filename) self._poly_model.setData(fname_index, fname) def setMagneticModel(self): """ Set magnetism values on model """ if not self.model_parameters: return self._magnet_model.clear() [self.addCheckedMagneticListToModel(param, self._magnet_model) for param in \ self.model_parameters.call_parameters if param.type == 'magnetic'] FittingUtilities.addHeadersToModel(self._magnet_model) def shellNamesList(self): """ Returns list of names of all multi-shell parameters E.g. for sld[n], radius[n], n=1..3 it will return [sld1, sld2, sld3, radius1, radius2, radius3] """ multi_names = [p.name[:p.name.index('[')] for p in self.model_parameters.iq_parameters if '[' in p.name] top_index = self.kernel_module.multiplicity_info.number shell_names = [] for i in range(1, top_index+1): for name in multi_names: shell_names.append(name+str(i)) return shell_names def addCheckedMagneticListToModel(self, param, model): """ Wrapper for model update with a subset of magnetic parameters """ if param.name[param.name.index(':')+1:] in self.shell_names: # check if two-digit shell number try: shell_index = int(param.name[-2:]) except ValueError: shell_index = int(param.name[-1:]) if shell_index > self.current_shell_displayed: return checked_list = [param.name, str(param.default), str(param.limits[0]), str(param.limits[1]), param.units] FittingUtilities.addCheckedListToModel(model, checked_list) def enableStructureFactorControl(self, structure_factor): """ Add structure factors to the list of parameters """ if self.kernel_module.is_form_factor or structure_factor == 'None': self.enableStructureCombo() else: self.disableStructureCombo() def addExtraShells(self): """ Add a combobox for multiple shell display """ param_name, param_length = FittingUtilities.getMultiplicity(self.model_parameters) if param_length == 0: return # cell 1: variable name item1 = QtGui.QStandardItem(param_name) func = QtWidgets.QComboBox() # Available range of shells displayed in the combobox func.addItems([str(i) for i in range(param_length+1)]) # Respond to index change func.currentIndexChanged.connect(self.modifyShellsInList) # cell 2: combobox item2 = QtGui.QStandardItem() self._model_model.appendRow([item1, item2]) # Beautify the row: span columns 2-4 shell_row = self._model_model.rowCount() shell_index = self._model_model.index(shell_row-1, 1) self.lstParams.setIndexWidget(shell_index, func) self._last_model_row = self._model_model.rowCount() # Set the index to the state-kept value func.setCurrentIndex(self.current_shell_displayed if self.current_shell_displayed < func.count() else 0) def modifyShellsInList(self, index): """ Add/remove additional multishell parameters """ # Find row location of the combobox last_row = self._last_model_row remove_rows = self._model_model.rowCount() - last_row if remove_rows > 1: self._model_model.removeRows(last_row, remove_rows) FittingUtilities.addShellsToModel(self.model_parameters, self._model_model, index) self.current_shell_displayed = index # Update relevant models self.setPolyModel() self.setMagneticModel() def setFittingStarted(self): """ Set buttion caption on fitting start """ # Notify the user that fitting is being run # Allow for stopping the job self.cmdFit.setStyleSheet('QPushButton {color: red;}') self.cmdFit.setText('Stop fit') def setFittingStopped(self): """ Set button caption on fitting stop """ # Notify the user that fitting is available self.cmdFit.setStyleSheet('QPushButton {color: black;}') self.cmdFit.setText("Fit") self.fit_started = False def readFitPage(self, fp): """ Read in state from a fitpage object and update GUI """ assert isinstance(fp, FitPage) # Main tab info self.logic.data.filename = fp.filename self.data_is_loaded = fp.data_is_loaded self.chkPolydispersity.setCheckState(fp.is_polydisperse) self.chkMagnetism.setCheckState(fp.is_magnetic) self.chk2DView.setCheckState(fp.is2D) # Update the comboboxes self.cbCategory.setCurrentIndex(self.cbCategory.findText(fp.current_category)) self.cbModel.setCurrentIndex(self.cbModel.findText(fp.current_model)) if fp.current_factor: self.cbStructureFactor.setCurrentIndex(self.cbStructureFactor.findText(fp.current_factor)) self.chi2 = fp.chi2 # Options tab self.q_range_min = fp.fit_options[fp.MIN_RANGE] self.q_range_max = fp.fit_options[fp.MAX_RANGE] self.npts = fp.fit_options[fp.NPTS] self.log_points = fp.fit_options[fp.LOG_POINTS] self.weighting = fp.fit_options[fp.WEIGHTING] # Models self._model_model = fp.model_model self._poly_model = fp.poly_model self._magnet_model = fp.magnetism_model # Resolution tab smearing = fp.smearing_options[fp.SMEARING_OPTION] accuracy = fp.smearing_options[fp.SMEARING_ACCURACY] smearing_min = fp.smearing_options[fp.SMEARING_MIN] smearing_max = fp.smearing_options[fp.SMEARING_MAX] self.smearing_widget.setState(smearing, accuracy, smearing_min, smearing_max) # TODO: add polidyspersity and magnetism def saveToFitPage(self, fp): """ Write current state to the given fitpage """ assert isinstance(fp, FitPage) # Main tab info fp.filename = self.logic.data.filename fp.data_is_loaded = self.data_is_loaded fp.is_polydisperse = self.chkPolydispersity.isChecked() fp.is_magnetic = self.chkMagnetism.isChecked() fp.is2D = self.chk2DView.isChecked() fp.data = self.data # Use current models - they contain all the required parameters fp.model_model = self._model_model fp.poly_model = self._poly_model fp.magnetism_model = self._magnet_model if self.cbCategory.currentIndex() != 0: fp.current_category = str(self.cbCategory.currentText()) fp.current_model = str(self.cbModel.currentText()) if self.cbStructureFactor.isEnabled() and self.cbStructureFactor.currentIndex() != 0: fp.current_factor = str(self.cbStructureFactor.currentText()) else: fp.current_factor = '' fp.chi2 = self.chi2 fp.parameters_to_fit = self.parameters_to_fit fp.kernel_module = self.kernel_module # Algorithm options # fp.algorithm = self.parent.fit_options.selected_id # Options tab fp.fit_options[fp.MIN_RANGE] = self.q_range_min fp.fit_options[fp.MAX_RANGE] = self.q_range_max fp.fit_options[fp.NPTS] = self.npts #fp.fit_options[fp.NPTS_FIT] = self.npts_fit fp.fit_options[fp.LOG_POINTS] = self.log_points fp.fit_options[fp.WEIGHTING] = self.weighting # Resolution tab smearing, accuracy, smearing_min, smearing_max = self.smearing_widget.state() fp.smearing_options[fp.SMEARING_OPTION] = smearing fp.smearing_options[fp.SMEARING_ACCURACY] = accuracy fp.smearing_options[fp.SMEARING_MIN] = smearing_min fp.smearing_options[fp.SMEARING_MAX] = smearing_max # TODO: add polidyspersity and magnetism def updateUndo(self): """ Create a new state page and add it to the stack """ if self.undo_supported: self.pushFitPage(self.currentState()) def currentState(self): """ Return fit page with current state """ new_page = FitPage() self.saveToFitPage(new_page) return new_page def pushFitPage(self, new_page): """ Add a new fit page object with current state """ self.page_stack.append(new_page) def popFitPage(self): """ Remove top fit page from stack """ if self.page_stack: self.page_stack.pop()