1 | import sys |
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2 | import json |
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3 | import os |
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4 | import numpy |
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5 | from collections import defaultdict |
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6 | from itertools import izip |
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7 | |
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8 | import logging |
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9 | import traceback |
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10 | from twisted.internet import threads |
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11 | |
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12 | from PyQt4 import QtGui |
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13 | from PyQt4 import QtCore |
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14 | |
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15 | from sasmodels import generate |
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16 | from sasmodels import modelinfo |
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17 | from sasmodels.sasview_model import load_standard_models |
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18 | from sas.sascalc.fit.BumpsFitting import BumpsFit as Fit |
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19 | from sas.sasgui.perspectives.fitting.fit_thread import FitThread |
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20 | |
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21 | from sas.sasgui.guiframe.CategoryInstaller import CategoryInstaller |
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22 | from sas.sasgui.guiframe.dataFitting import Data1D |
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23 | from sas.sasgui.guiframe.dataFitting import Data2D |
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24 | import sas.qtgui.GuiUtils as GuiUtils |
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25 | from sas.sasgui.perspectives.fitting.model_thread import Calc1D |
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26 | from sas.sasgui.perspectives.fitting.model_thread import Calc2D |
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27 | |
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28 | from UI.FittingWidgetUI import Ui_FittingWidgetUI |
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29 | from sas.qtgui.Perspectives.Fitting.FittingLogic import FittingLogic |
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30 | from sas.qtgui.Perspectives.Fitting import FittingUtilities |
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31 | |
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32 | TAB_MAGNETISM = 4 |
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33 | TAB_POLY = 3 |
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34 | CATEGORY_DEFAULT = "Choose category..." |
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35 | CATEGORY_STRUCTURE = "Structure Factor" |
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36 | STRUCTURE_DEFAULT = "None" |
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37 | QMIN_DEFAULT = 0.0005 |
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38 | QMAX_DEFAULT = 0.5 |
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39 | NPTS_DEFAULT = 50 |
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40 | |
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41 | class FittingWidget(QtGui.QWidget, Ui_FittingWidgetUI): |
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42 | """ |
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43 | Main widget for selecting form and structure factor models |
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44 | """ |
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45 | def __init__(self, parent=None, data=None, id=1): |
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46 | |
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47 | super(FittingWidget, self).__init__() |
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48 | |
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49 | # Necessary globals |
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50 | self.parent = parent |
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51 | # SasModel is loaded |
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52 | self.model_is_loaded = False |
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53 | # Data[12]D passed and set |
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54 | self.data_is_loaded = False |
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55 | # Current SasModel in view |
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56 | self.kernel_module = None |
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57 | # Current SasModel view dimension |
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58 | self.is2D = False |
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59 | # Current SasModel is multishell |
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60 | self.model_has_shells = False |
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61 | # Utility variable to enable unselectable option in category combobox |
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62 | self._previous_category_index = 0 |
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63 | # Utility variable for multishell display |
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64 | self._last_model_row = 0 |
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65 | # Dictionary of {model name: model class} for the current category |
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66 | self.models = {} |
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67 | # Parameters to fit |
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68 | self.parameters_to_fit = None |
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69 | |
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70 | # Which tab is this widget displayed in? |
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71 | self.tab_id = id |
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72 | |
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73 | # Which shell is being currently displayed? |
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74 | self.current_shell_displayed = 0 |
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75 | self.has_error_column = False |
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76 | |
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77 | # Range parameters |
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78 | self.q_range_min = QMIN_DEFAULT |
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79 | self.q_range_max = QMAX_DEFAULT |
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80 | self.npts = NPTS_DEFAULT |
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81 | |
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82 | # Main Data[12]D holder |
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83 | self.logic = FittingLogic(data=data) |
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84 | |
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85 | # Main GUI setup up |
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86 | self.setupUi(self) |
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87 | self.setWindowTitle("Fitting") |
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88 | self.communicate = self.parent.communicate |
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89 | |
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90 | # Define bold font for use in various controls |
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91 | self.boldFont=QtGui.QFont() |
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92 | self.boldFont.setBold(True) |
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93 | |
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94 | # Set data label |
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95 | self.label.setFont(self.boldFont) |
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96 | self.label.setText("No data loaded") |
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97 | self.lblFilename.setText("") |
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98 | |
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99 | # Set the main models |
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100 | # We can't use a single model here, due to restrictions on flattening |
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101 | # the model tree with subclassed QAbstractProxyModel... |
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102 | self._model_model = QtGui.QStandardItemModel() |
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103 | self._poly_model = QtGui.QStandardItemModel() |
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104 | self._magnet_model = QtGui.QStandardItemModel() |
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105 | |
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106 | # Param model displayed in param list |
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107 | self.lstParams.setModel(self._model_model) |
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108 | self.readCategoryInfo() |
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109 | self.model_parameters = None |
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110 | self.lstParams.setAlternatingRowColors(True) |
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111 | |
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112 | # Poly model displayed in poly list |
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113 | self.lstPoly.setModel(self._poly_model) |
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114 | self.setPolyModel() |
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115 | self.setTableProperties(self.lstPoly) |
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116 | |
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117 | # Magnetism model displayed in magnetism list |
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118 | self.lstMagnetic.setModel(self._magnet_model) |
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119 | self.setMagneticModel() |
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120 | self.setTableProperties(self.lstMagnetic) |
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121 | |
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122 | # Defaults for the structure factors |
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123 | self.setDefaultStructureCombo() |
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124 | |
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125 | # Make structure factor and model CBs disabled |
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126 | self.disableModelCombo() |
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127 | self.disableStructureCombo() |
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128 | |
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129 | # Generate the category list for display |
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130 | category_list = sorted(self.master_category_dict.keys()) |
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131 | self.cbCategory.addItem(CATEGORY_DEFAULT) |
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132 | self.cbCategory.addItems(category_list) |
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133 | self.cbCategory.addItem(CATEGORY_STRUCTURE) |
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134 | self.cbCategory.setCurrentIndex(0) |
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135 | |
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136 | # Connect signals to controls |
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137 | self.initializeSignals() |
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138 | |
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139 | # Initial control state |
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140 | self.initializeControls() |
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141 | |
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142 | self._index = None |
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143 | if data is not None: |
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144 | self.data = data |
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145 | |
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146 | @property |
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147 | def data(self): |
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148 | return self.logic.data |
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149 | |
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150 | @data.setter |
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151 | def data(self, value): |
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152 | """ data setter """ |
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153 | assert isinstance(value, QtGui.QStandardItem) |
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154 | # _index contains the QIndex with data |
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155 | self._index = value |
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156 | |
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157 | # Update logics with data items |
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158 | self.logic.data = GuiUtils.dataFromItem(value) |
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159 | |
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160 | self.data_is_loaded = True |
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161 | # Tag along functionality |
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162 | self.label.setText("Data loaded from: ") |
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163 | self.lblFilename.setText(self.logic.data.filename) |
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164 | self.updateQRange() |
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165 | self.cmdFit.setEnabled(True) |
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166 | |
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167 | def acceptsData(self): |
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168 | """ Tells the caller this widget can accept new dataset """ |
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169 | return not self.data_is_loaded |
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170 | |
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171 | def disableModelCombo(self): |
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172 | """ Disable the combobox """ |
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173 | self.cbModel.setEnabled(False) |
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174 | self.lblModel.setEnabled(False) |
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175 | |
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176 | def enableModelCombo(self): |
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177 | """ Enable the combobox """ |
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178 | self.cbModel.setEnabled(True) |
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179 | self.lblModel.setEnabled(True) |
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180 | |
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181 | def disableStructureCombo(self): |
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182 | """ Disable the combobox """ |
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183 | self.cbStructureFactor.setEnabled(False) |
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184 | self.lblStructure.setEnabled(False) |
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185 | |
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186 | def enableStructureCombo(self): |
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187 | """ Enable the combobox """ |
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188 | self.cbStructureFactor.setEnabled(True) |
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189 | self.lblStructure.setEnabled(True) |
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190 | |
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191 | def togglePoly(self, isChecked): |
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192 | """ Enable/disable the polydispersity tab """ |
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193 | self.tabFitting.setTabEnabled(TAB_POLY, isChecked) |
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194 | |
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195 | def toggleMagnetism(self, isChecked): |
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196 | """ Enable/disable the magnetism tab """ |
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197 | self.tabFitting.setTabEnabled(TAB_MAGNETISM, isChecked) |
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198 | |
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199 | def toggle2D(self, isChecked): |
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200 | """ Enable/disable the controls dependent on 1D/2D data instance """ |
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201 | self.chkMagnetism.setEnabled(isChecked) |
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202 | self.is2D = isChecked |
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203 | # Reload the current model |
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204 | self.onSelectModel() |
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205 | |
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206 | def initializeControls(self): |
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207 | """ |
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208 | Set initial control enablement |
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209 | """ |
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210 | self.cmdFit.setEnabled(False) |
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211 | self.cmdPlot.setEnabled(True) |
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212 | self.chkPolydispersity.setEnabled(True) |
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213 | self.chkPolydispersity.setCheckState(False) |
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214 | self.chk2DView.setEnabled(True) |
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215 | self.chk2DView.setCheckState(False) |
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216 | self.chkMagnetism.setEnabled(False) |
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217 | self.chkMagnetism.setCheckState(False) |
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218 | # Tabs |
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219 | self.tabFitting.setTabEnabled(TAB_POLY, False) |
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220 | self.tabFitting.setTabEnabled(TAB_MAGNETISM, False) |
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221 | self.lblChi2Value.setText("---") |
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222 | |
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223 | def initializeSignals(self): |
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224 | """ |
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225 | Connect GUI element signals |
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226 | """ |
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227 | # Comboboxes |
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228 | self.cbStructureFactor.currentIndexChanged.connect(self.onSelectStructureFactor) |
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229 | self.cbCategory.currentIndexChanged.connect(self.onSelectCategory) |
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230 | self.cbModel.currentIndexChanged.connect(self.onSelectModel) |
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231 | # Checkboxes |
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232 | self.chk2DView.toggled.connect(self.toggle2D) |
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233 | self.chkPolydispersity.toggled.connect(self.togglePoly) |
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234 | self.chkMagnetism.toggled.connect(self.toggleMagnetism) |
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235 | # Buttons |
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236 | self.cmdFit.clicked.connect(self.onFit) |
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237 | self.cmdPlot.clicked.connect(self.onPlot) |
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238 | # Line edits |
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239 | self.txtNpts.editingFinished.connect(self.onNpts) |
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240 | self.txtMinRange.editingFinished.connect(self.onMinRange) |
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241 | self.txtMaxRange.editingFinished.connect(self.onMaxRange) |
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242 | |
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243 | # Respond to change in parameters from the UI |
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244 | self._model_model.itemChanged.connect(self.updateParamsFromModel) |
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245 | self._poly_model.itemChanged.connect(self.onPolyModelChange) |
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246 | # TODO after the poly_model prototype accepted |
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247 | #self._magnet_model.itemChanged.connect(self.onMagneticModelChange) |
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248 | |
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249 | def onSelectModel(self): |
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250 | """ |
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251 | Respond to select Model from list event |
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252 | """ |
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253 | model = str(self.cbModel.currentText()) |
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254 | |
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255 | # Reset structure factor |
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256 | self.cbStructureFactor.setCurrentIndex(0) |
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257 | |
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258 | # Reset parameters to fit |
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259 | self.parameters_to_fit = None |
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260 | self.has_error_column = False |
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261 | |
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262 | # SasModel -> QModel |
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263 | self.SASModelToQModel(model) |
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264 | |
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265 | if self.data_is_loaded: |
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266 | self.calculateQGridForModel() |
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267 | else: |
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268 | # Create default datasets if no data passed |
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269 | self.createDefaultDataset() |
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270 | |
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271 | def onSelectStructureFactor(self): |
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272 | """ |
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273 | Select Structure Factor from list |
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274 | """ |
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275 | model = str(self.cbModel.currentText()) |
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276 | category = str(self.cbCategory.currentText()) |
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277 | structure = str(self.cbStructureFactor.currentText()) |
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278 | if category == CATEGORY_STRUCTURE: |
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279 | model = None |
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280 | self.SASModelToQModel(model, structure_factor=structure) |
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281 | |
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282 | def onSelectCategory(self): |
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283 | """ |
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284 | Select Category from list |
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285 | """ |
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286 | category = str(self.cbCategory.currentText()) |
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287 | # Check if the user chose "Choose category entry" |
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288 | if category == CATEGORY_DEFAULT: |
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289 | # if the previous category was not the default, keep it. |
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290 | # Otherwise, just return |
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291 | if self._previous_category_index != 0: |
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292 | # We need to block signals, or else state changes on perceived unchanged conditions |
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293 | self.cbCategory.blockSignals(True) |
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294 | self.cbCategory.setCurrentIndex(self._previous_category_index) |
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295 | self.cbCategory.blockSignals(False) |
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296 | return |
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297 | |
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298 | if category == CATEGORY_STRUCTURE: |
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299 | self.disableModelCombo() |
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300 | self.enableStructureCombo() |
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301 | self._model_model.clear() |
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302 | return |
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303 | |
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304 | # Safely clear and enable the model combo |
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305 | self.cbModel.blockSignals(True) |
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306 | self.cbModel.clear() |
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307 | self.cbModel.blockSignals(False) |
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308 | self.enableModelCombo() |
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309 | self.disableStructureCombo() |
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310 | |
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311 | self._previous_category_index = self.cbCategory.currentIndex() |
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312 | # Retrieve the list of models |
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313 | model_list = self.master_category_dict[category] |
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314 | models = [] |
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315 | # Populate the models combobox |
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316 | self.cbModel.addItems(sorted([model for (model, _) in model_list])) |
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317 | |
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318 | def onPolyModelChange(self, item): |
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319 | """ |
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320 | Callback method for updating the main model and sasmodel |
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321 | parameters with the GUI values in the polydispersity view |
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322 | """ |
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323 | model_column = item.column() |
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324 | model_row = item.row() |
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325 | name_index = self._poly_model.index(model_row, 0) |
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326 | # Extract changed value. Assumes proper validation by QValidator/Delegate |
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327 | # Checkbox in column 0 |
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328 | if model_column == 0: |
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329 | value = item.checkState() |
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330 | else: |
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331 | try: |
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332 | value = float(item.text()) |
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333 | except ValueError: |
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334 | # Can't be converted properly, bring back the old value and exit |
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335 | return |
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336 | |
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337 | parameter_name = str(self._poly_model.data(name_index).toPyObject()) # "distribution of sld" etc. |
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338 | if "Distribution of" in parameter_name: |
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339 | parameter_name = parameter_name[16:] |
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340 | property_name = str(self._poly_model.headerData(model_column, 1).toPyObject()) # Value, min, max, etc. |
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341 | # print "%s(%s) => %d" % (parameter_name, property_name, value) |
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342 | |
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343 | # Update the sasmodel |
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344 | #self.kernel_module.params[parameter_name] = value |
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345 | |
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346 | # Reload the main model - may not be required if no variable is shown in main view |
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347 | #model = str(self.cbModel.currentText()) |
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348 | #self.SASModelToQModel(model) |
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349 | |
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350 | pass # debug anchor |
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351 | |
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352 | def onFit(self): |
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353 | """ |
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354 | Perform fitting on the current data |
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355 | """ |
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356 | fitter = Fit() |
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357 | |
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358 | # Data going in |
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359 | data = self.logic.data |
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360 | model = self.kernel_module |
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361 | qmin = self.q_range_min |
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362 | qmax = self.q_range_max |
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363 | params_to_fit = self.parameters_to_fit |
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364 | |
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365 | # These should be updating somehow? |
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366 | fit_id = 0 |
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367 | constraints = [] |
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368 | smearer = None |
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369 | page_id = [210] |
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370 | handler = None |
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371 | batch_inputs = {} |
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372 | batch_outputs = {} |
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373 | list_page_id = [page_id] |
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374 | #--------------------------------- |
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375 | |
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376 | # Parameterize the fitter |
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377 | fitter.set_model(model, fit_id, params_to_fit, data=data, |
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378 | constraints=constraints) |
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379 | fitter.set_data(data=data, id=fit_id, smearer=smearer, qmin=qmin, |
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380 | qmax=qmax) |
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381 | fitter.select_problem_for_fit(id=fit_id, value=1) |
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382 | |
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383 | fitter.fitter_id = page_id |
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384 | |
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385 | # Create the fitting thread, based on the fitter |
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386 | calc_fit = FitThread(handler=handler, |
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387 | fn=[fitter], |
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388 | batch_inputs=batch_inputs, |
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389 | batch_outputs=batch_outputs, |
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390 | page_id=list_page_id, |
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391 | updatefn=self.updateFit, |
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392 | completefn=None) |
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393 | |
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394 | # start the trhrhread |
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395 | calc_thread = threads.deferToThread(calc_fit.compute) |
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396 | calc_thread.addCallback(self.fitComplete) |
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397 | |
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398 | #disable the Fit button |
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399 | self.cmdFit.setText('Calculating...') |
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400 | self.communicate.statusBarUpdateSignal.emit('Fitting started...') |
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401 | self.cmdFit.setEnabled(False) |
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402 | |
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403 | def updateFit(self): |
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404 | """ |
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405 | """ |
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406 | print "UPDATE FIT" |
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407 | pass |
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408 | |
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409 | def fitComplete(self, result): |
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410 | """ |
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411 | Receive and display fitting results |
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412 | "result" is a tuple of actual result list and the fit time in seconds |
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413 | """ |
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414 | #re-enable the Fit button |
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415 | self.cmdFit.setText("Fit") |
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416 | self.cmdFit.setEnabled(True) |
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417 | |
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418 | assert result is not None |
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419 | |
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420 | res_list = result[0] |
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421 | res = res_list[0] |
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422 | if res.fitness is None or \ |
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423 | not numpy.isfinite(res.fitness) or \ |
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424 | numpy.any(res.pvec == None) or \ |
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425 | not numpy.all(numpy.isfinite(res.pvec)): |
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426 | msg = "Fitting did not converge!!!" |
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427 | self.communicate.statusBarUpdateSignal.emit(msg) |
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428 | logging.error(msg) |
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429 | return |
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430 | |
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431 | elapsed = result[1] |
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432 | msg = "Fitting completed successfully in: %s s.\n" % GuiUtils.formatNumber(elapsed) |
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433 | self.communicate.statusBarUpdateSignal.emit(msg) |
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434 | |
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435 | fitness = res.fitness |
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436 | param_list = res.param_list |
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437 | param_values = res.pvec |
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438 | param_stderr = res.stderr |
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439 | params_and_errors = zip(param_values, param_stderr) |
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440 | param_dict = dict(izip(param_list, params_and_errors)) |
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441 | |
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442 | # Dictionary of fitted parameter: value, error |
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443 | # e.g. param_dic = {"sld":(1.703, 0.0034), "length":(33.455, -0.0983)} |
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444 | self.updateModelFromList(param_dict) |
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445 | |
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446 | # update charts |
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447 | self.onPlot() |
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448 | |
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449 | # Read only value - we can get away by just printing it here |
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450 | chi2_repr = GuiUtils.formatNumber(fitness, high=True) |
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451 | self.lblChi2Value.setText(chi2_repr) |
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452 | |
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453 | def iterateOverModel(self, func): |
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454 | """ |
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455 | Take func and throw it inside the model row loop |
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456 | """ |
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457 | #assert isinstance(func, function) |
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458 | for row_i in xrange(self._model_model.rowCount()): |
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459 | func(row_i) |
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460 | |
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461 | def updateModelFromList(self, param_dict): |
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462 | """ |
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463 | Update the model with new parameters, create the errors column |
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464 | """ |
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465 | assert isinstance(param_dict, dict) |
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466 | if not dict: |
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467 | return |
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468 | |
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469 | def updateFittedValues(row_i): |
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470 | # Utility function for main model update |
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471 | # internal so can use closure for param_dict |
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472 | param_name = str(self._model_model.item(row_i, 0).text()) |
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473 | if param_name not in param_dict.keys(): |
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474 | return |
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475 | # modify the param value |
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476 | param_repr = GuiUtils.formatNumber(param_dict[param_name][0], high=True) |
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477 | self._model_model.item(row_i, 1).setText(param_repr) |
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478 | if self.has_error_column: |
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479 | error_repr = GuiUtils.formatNumber(param_dict[param_name][1], high=True) |
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480 | self._model_model.item(row_i, 2).setText(error_repr) |
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481 | |
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482 | def createErrorColumn(row_i): |
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483 | # Utility function for error column update |
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484 | item = QtGui.QStandardItem() |
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485 | for param_name in param_dict.keys(): |
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486 | if str(self._model_model.item(row_i, 0).text()) != param_name: |
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487 | continue |
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488 | error_repr = GuiUtils.formatNumber(param_dict[param_name][1], high=True) |
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489 | item.setText(error_repr) |
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490 | error_column.append(item) |
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491 | |
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492 | self.iterateOverModel(updateFittedValues) |
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493 | |
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494 | if self.has_error_column: |
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495 | return |
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496 | |
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497 | error_column = [] |
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498 | self.iterateOverModel(createErrorColumn) |
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499 | |
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500 | # switch off reponse to model change |
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501 | self._model_model.blockSignals(True) |
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502 | self._model_model.insertColumn(2, error_column) |
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503 | self._model_model.blockSignals(False) |
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504 | FittingUtilities.addErrorHeadersToModel(self._model_model) |
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505 | # Adjust the table cells width. |
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506 | # TODO: find a way to dynamically adjust column width while resized expanding |
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507 | self.lstParams.resizeColumnToContents(0) |
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508 | self.lstParams.resizeColumnToContents(4) |
---|
509 | self.lstParams.resizeColumnToContents(5) |
---|
510 | self.lstParams.setSizePolicy(QtGui.QSizePolicy.MinimumExpanding, QtGui.QSizePolicy.Expanding) |
---|
511 | |
---|
512 | self.has_error_column = True |
---|
513 | |
---|
514 | def onPlot(self): |
---|
515 | """ |
---|
516 | Plot the current set of data |
---|
517 | """ |
---|
518 | if self.data is None : |
---|
519 | self.createDefaultDataset() |
---|
520 | self.calculateQGridForModel() |
---|
521 | |
---|
522 | def onNpts(self): |
---|
523 | """ |
---|
524 | Callback for number of points line edit update |
---|
525 | """ |
---|
526 | # assumes type/value correctness achieved with QValidator |
---|
527 | try: |
---|
528 | self.npts = int(self.txtNpts.text()) |
---|
529 | except ValueError: |
---|
530 | # TODO |
---|
531 | # This will return the old value to model/view and return |
---|
532 | # notifying the user about format available. |
---|
533 | pass |
---|
534 | # Force redisplay |
---|
535 | if self.model_is_loaded: |
---|
536 | self.onPlot() |
---|
537 | |
---|
538 | def onMinRange(self): |
---|
539 | """ |
---|
540 | Callback for minimum range of points line edit update |
---|
541 | """ |
---|
542 | # assumes type/value correctness achieved with QValidator |
---|
543 | try: |
---|
544 | self.q_range_min = float(self.txtMinRange.text()) |
---|
545 | except ValueError: |
---|
546 | # TODO |
---|
547 | # This will return the old value to model/view and return |
---|
548 | # notifying the user about format available. |
---|
549 | return |
---|
550 | # set Q range labels on the main tab |
---|
551 | self.lblMinRangeDef.setText(str(self.q_range_min)) |
---|
552 | if self.model_is_loaded: |
---|
553 | self.onPlot() |
---|
554 | |
---|
555 | def onMaxRange(self): |
---|
556 | """ |
---|
557 | Callback for maximum range of points line edit update |
---|
558 | """ |
---|
559 | # assumes type/value correctness achieved with QValidator |
---|
560 | try: |
---|
561 | self.q_range_max = float(self.txtMaxRange.text()) |
---|
562 | except: |
---|
563 | pass |
---|
564 | # set Q range labels on the main tab |
---|
565 | self.lblMaxRangeDef.setText(str(self.q_range_max)) |
---|
566 | if self.model_is_loaded: |
---|
567 | self.onPlot() |
---|
568 | |
---|
569 | def setDefaultStructureCombo(self): |
---|
570 | """ |
---|
571 | Fill in the structure factors combo box with defaults |
---|
572 | """ |
---|
573 | structure_factor_list = self.master_category_dict.pop(CATEGORY_STRUCTURE) |
---|
574 | factors = [factor[0] for factor in structure_factor_list] |
---|
575 | factors.insert(0, STRUCTURE_DEFAULT) |
---|
576 | self.cbStructureFactor.clear() |
---|
577 | self.cbStructureFactor.addItems(sorted(factors)) |
---|
578 | |
---|
579 | def createDefaultDataset(self): |
---|
580 | """ |
---|
581 | Generate default Dataset 1D/2D for the given model |
---|
582 | """ |
---|
583 | # Create default datasets if no data passed |
---|
584 | if self.is2D: |
---|
585 | qmax = self.q_range_max/numpy.sqrt(2) |
---|
586 | qstep = self.npts |
---|
587 | self.logic.createDefault2dData(qmax, qstep, self.tab_id) |
---|
588 | else: |
---|
589 | interval = numpy.linspace(start=self.q_range_min, stop=self.q_range_max, |
---|
590 | num=self.npts, endpoint=True) |
---|
591 | self.logic.createDefault1dData(interval, self.tab_id) |
---|
592 | |
---|
593 | def readCategoryInfo(self): |
---|
594 | """ |
---|
595 | Reads the categories in from file |
---|
596 | """ |
---|
597 | self.master_category_dict = defaultdict(list) |
---|
598 | self.by_model_dict = defaultdict(list) |
---|
599 | self.model_enabled_dict = defaultdict(bool) |
---|
600 | |
---|
601 | categorization_file = CategoryInstaller.get_user_file() |
---|
602 | if not os.path.isfile(categorization_file): |
---|
603 | categorization_file = CategoryInstaller.get_default_file() |
---|
604 | with open(categorization_file, 'rb') as cat_file: |
---|
605 | self.master_category_dict = json.load(cat_file) |
---|
606 | self.regenerateModelDict() |
---|
607 | |
---|
608 | # Load the model dict |
---|
609 | models = load_standard_models() |
---|
610 | for model in models: |
---|
611 | self.models[model.name] = model |
---|
612 | |
---|
613 | def regenerateModelDict(self): |
---|
614 | """ |
---|
615 | Regenerates self.by_model_dict which has each model name as the |
---|
616 | key and the list of categories belonging to that model |
---|
617 | along with the enabled mapping |
---|
618 | """ |
---|
619 | self.by_model_dict = defaultdict(list) |
---|
620 | for category in self.master_category_dict: |
---|
621 | for (model, enabled) in self.master_category_dict[category]: |
---|
622 | self.by_model_dict[model].append(category) |
---|
623 | self.model_enabled_dict[model] = enabled |
---|
624 | |
---|
625 | def addBackgroundToModel(self, model): |
---|
626 | """ |
---|
627 | Adds background parameter with default values to the model |
---|
628 | """ |
---|
629 | assert isinstance(model, QtGui.QStandardItemModel) |
---|
630 | checked_list = ['background', '0.001', '-inf', 'inf', '1/cm'] |
---|
631 | FittingUtilities.addCheckedListToModel(model, checked_list) |
---|
632 | |
---|
633 | def addScaleToModel(self, model): |
---|
634 | """ |
---|
635 | Adds scale parameter with default values to the model |
---|
636 | """ |
---|
637 | assert isinstance(model, QtGui.QStandardItemModel) |
---|
638 | checked_list = ['scale', '1.0', '0.0', 'inf', ''] |
---|
639 | FittingUtilities.addCheckedListToModel(model, checked_list) |
---|
640 | |
---|
641 | def updateQRange(self): |
---|
642 | """ |
---|
643 | Updates Q Range display |
---|
644 | """ |
---|
645 | if self.data_is_loaded: |
---|
646 | self.q_range_min, self.q_range_max, self.npts = self.logic.computeDataRange() |
---|
647 | # set Q range labels on the main tab |
---|
648 | self.lblMinRangeDef.setText(str(self.q_range_min)) |
---|
649 | self.lblMaxRangeDef.setText(str(self.q_range_max)) |
---|
650 | # set Q range labels on the options tab |
---|
651 | self.txtMaxRange.setText(str(self.q_range_max)) |
---|
652 | self.txtMinRange.setText(str(self.q_range_min)) |
---|
653 | self.txtNpts.setText(str(self.npts)) |
---|
654 | |
---|
655 | def SASModelToQModel(self, model_name, structure_factor=None): |
---|
656 | """ |
---|
657 | Setting model parameters into table based on selected category |
---|
658 | """ |
---|
659 | # TODO - modify for structure factor-only choice |
---|
660 | |
---|
661 | # Crete/overwrite model items |
---|
662 | self._model_model.clear() |
---|
663 | |
---|
664 | kernel_module = generate.load_kernel_module(model_name) |
---|
665 | self.model_parameters = modelinfo.make_parameter_table(getattr(kernel_module, 'parameters', [])) |
---|
666 | |
---|
667 | # Instantiate the current sasmodel |
---|
668 | self.kernel_module = self.models[model_name]() |
---|
669 | |
---|
670 | # Explicitly add scale and background with default values |
---|
671 | self.addScaleToModel(self._model_model) |
---|
672 | self.addBackgroundToModel(self._model_model) |
---|
673 | |
---|
674 | # Update the QModel |
---|
675 | new_rows = FittingUtilities.addParametersToModel(self.model_parameters, self.is2D) |
---|
676 | for row in new_rows: |
---|
677 | self._model_model.appendRow(row) |
---|
678 | # Update the counter used for multishell display |
---|
679 | self._last_model_row = self._model_model.rowCount() |
---|
680 | |
---|
681 | FittingUtilities.addHeadersToModel(self._model_model) |
---|
682 | |
---|
683 | # Add structure factor |
---|
684 | if structure_factor is not None and structure_factor != "None": |
---|
685 | structure_module = generate.load_kernel_module(structure_factor) |
---|
686 | structure_parameters = modelinfo.make_parameter_table(getattr(structure_module, 'parameters', [])) |
---|
687 | new_rows = FittingUtilities.addSimpleParametersToModel(structure_parameters, self.is2D) |
---|
688 | for row in new_rows: |
---|
689 | self._model_model.appendRow(row) |
---|
690 | # Update the counter used for multishell display |
---|
691 | self._last_model_row = self._model_model.rowCount() |
---|
692 | else: |
---|
693 | self.addStructureFactor() |
---|
694 | |
---|
695 | # Multishell models need additional treatment |
---|
696 | self.addExtraShells() |
---|
697 | |
---|
698 | # Add polydispersity to the model |
---|
699 | self.setPolyModel() |
---|
700 | # Add magnetic parameters to the model |
---|
701 | self.setMagneticModel() |
---|
702 | |
---|
703 | # Adjust the table cells width |
---|
704 | self.lstParams.resizeColumnToContents(0) |
---|
705 | self.lstParams.setSizePolicy(QtGui.QSizePolicy.MinimumExpanding, QtGui.QSizePolicy.Expanding) |
---|
706 | |
---|
707 | # Now we claim the model has been loaded |
---|
708 | self.model_is_loaded = True |
---|
709 | |
---|
710 | # Update Q Ranges |
---|
711 | self.updateQRange() |
---|
712 | |
---|
713 | def updateParamsFromModel(self, item): |
---|
714 | """ |
---|
715 | Callback method for updating the sasmodel parameters with the GUI values |
---|
716 | """ |
---|
717 | model_column = item.column() |
---|
718 | |
---|
719 | if model_column == 0: |
---|
720 | self.checkboxSelected(item) |
---|
721 | return |
---|
722 | |
---|
723 | model_row = item.row() |
---|
724 | name_index = self._model_model.index(model_row, 0) |
---|
725 | |
---|
726 | # Extract changed value. Assumes proper validation by QValidator/Delegate |
---|
727 | value = float(item.text()) |
---|
728 | parameter_name = str(self._model_model.data(name_index).toPyObject()) # sld, background etc. |
---|
729 | property_name = str(self._model_model.headerData(1, model_column).toPyObject()) # Value, min, max, etc. |
---|
730 | |
---|
731 | self.kernel_module.params[parameter_name] = value |
---|
732 | |
---|
733 | # min/max to be changed in self.kernel_module.details[parameter_name] = ['Ang', 0.0, inf] |
---|
734 | # magnetic params in self.kernel_module.details['M0:parameter_name'] = value |
---|
735 | # multishell params in self.kernel_module.details[??] = value |
---|
736 | |
---|
737 | # Force the chart update when actual parameters changed |
---|
738 | if model_column == 1: |
---|
739 | self.onPlot() |
---|
740 | |
---|
741 | def checkboxSelected(self, item): |
---|
742 | # Assure we're dealing with checkboxes |
---|
743 | if not item.isCheckable(): |
---|
744 | return |
---|
745 | status = item.checkState() |
---|
746 | |
---|
747 | def isChecked(row): |
---|
748 | return self._model_model.item(row, 0).checkState() == QtCore.Qt.Checked |
---|
749 | |
---|
750 | def isCheckable(row): |
---|
751 | return self._model_model.item(row, 0).isCheckable() |
---|
752 | |
---|
753 | # If multiple rows selected - toggle all of them, filtering uncheckable |
---|
754 | rows = [s.row() for s in self.lstParams.selectionModel().selectedRows() if isCheckable(s.row())] |
---|
755 | |
---|
756 | # Switch off signaling from the model to avoid recursion |
---|
757 | self._model_model.blockSignals(True) |
---|
758 | # Convert to proper indices and set requested enablement |
---|
759 | items = [self._model_model.item(row, 0).setCheckState(status) for row in rows] |
---|
760 | self._model_model.blockSignals(False) |
---|
761 | |
---|
762 | # update the list of parameters to fit |
---|
763 | self.parameters_to_fit = [str(self._model_model.item(row_index, 0).text()) |
---|
764 | for row_index in xrange(self._model_model.rowCount()) |
---|
765 | if isChecked(row_index)] |
---|
766 | |
---|
767 | def nameForFittedData(self, name): |
---|
768 | """ |
---|
769 | Generate name for the current fit |
---|
770 | """ |
---|
771 | if self.is2D: |
---|
772 | name += "2d" |
---|
773 | name = "M%i [%s]" % (self.tab_id, name) |
---|
774 | return name |
---|
775 | |
---|
776 | def createNewIndex(self, fitted_data): |
---|
777 | """ |
---|
778 | Create a model or theory index with passed Data1D/Data2D |
---|
779 | """ |
---|
780 | if self.data_is_loaded: |
---|
781 | if not fitted_data.name: |
---|
782 | name = self.nameForFittedData(self.data.filename) |
---|
783 | fitted_data.title = name |
---|
784 | fitted_data.name = name |
---|
785 | fitted_data.filename = name |
---|
786 | fitted_data.symbol = "Line" |
---|
787 | self.updateModelIndex(fitted_data) |
---|
788 | else: |
---|
789 | name = self.nameForFittedData(self.kernel_module.name) |
---|
790 | fitted_data.title = name |
---|
791 | fitted_data.name = name |
---|
792 | fitted_data.filename = name |
---|
793 | fitted_data.symbol = "Line" |
---|
794 | self.createTheoryIndex(fitted_data) |
---|
795 | |
---|
796 | def updateModelIndex(self, fitted_data): |
---|
797 | """ |
---|
798 | Update a QStandardModelIndex containing model data |
---|
799 | """ |
---|
800 | if fitted_data.name is None: |
---|
801 | name = self.nameForFittedData(self.logic.data.filename) |
---|
802 | fitted_data.title = name |
---|
803 | fitted_data.name = name |
---|
804 | else: |
---|
805 | name = fitted_data.name |
---|
806 | # Make this a line if no other defined |
---|
807 | if hasattr(fitted_data, 'symbol') and fitted_data.symbol is None: |
---|
808 | fitted_data.symbol = 'Line' |
---|
809 | # Notify the GUI manager so it can update the main model in DataExplorer |
---|
810 | GuiUtils.updateModelItemWithPlot(self._index, QtCore.QVariant(fitted_data), name) |
---|
811 | |
---|
812 | def createTheoryIndex(self, fitted_data): |
---|
813 | """ |
---|
814 | Create a QStandardModelIndex containing model data |
---|
815 | """ |
---|
816 | if fitted_data.name is None: |
---|
817 | name = self.nameForFittedData(self.kernel_module.name) |
---|
818 | fitted_data.title = name |
---|
819 | fitted_data.name = name |
---|
820 | fitted_data.filename = name |
---|
821 | else: |
---|
822 | name = fitted_data.name |
---|
823 | # Notify the GUI manager so it can create the theory model in DataExplorer |
---|
824 | new_item = GuiUtils.createModelItemWithPlot(QtCore.QVariant(fitted_data), name=name) |
---|
825 | self.communicate.updateTheoryFromPerspectiveSignal.emit(new_item) |
---|
826 | |
---|
827 | def methodCalculateForData(self): |
---|
828 | '''return the method for data calculation''' |
---|
829 | return Calc1D if isinstance(self.data, Data1D) else Calc2D |
---|
830 | |
---|
831 | def methodCompleteForData(self): |
---|
832 | '''return the method for result parsin on calc complete ''' |
---|
833 | return self.complete1D if isinstance(self.data, Data1D) else self.complete2D |
---|
834 | |
---|
835 | def calculateQGridForModel(self): |
---|
836 | """ |
---|
837 | Prepare the fitting data object, based on current ModelModel |
---|
838 | """ |
---|
839 | # Awful API to a backend method. |
---|
840 | method = self.methodCalculateForData()(data=self.data, |
---|
841 | model=self.kernel_module, |
---|
842 | page_id=0, |
---|
843 | qmin=self.q_range_min, |
---|
844 | qmax=self.q_range_max, |
---|
845 | smearer=None, |
---|
846 | state=None, |
---|
847 | weight=None, |
---|
848 | fid=None, |
---|
849 | toggle_mode_on=False, |
---|
850 | completefn=None, |
---|
851 | update_chisqr=True, |
---|
852 | exception_handler=self.calcException, |
---|
853 | source=None) |
---|
854 | |
---|
855 | calc_thread = threads.deferToThread(method.compute) |
---|
856 | calc_thread.addCallback(self.methodCompleteForData()) |
---|
857 | |
---|
858 | def complete1D(self, return_data): |
---|
859 | """ |
---|
860 | Plot the current 1D data |
---|
861 | """ |
---|
862 | fitted_plot = self.logic.new1DPlot(return_data, self.tab_id) |
---|
863 | self.calculateResiduals(fitted_plot) |
---|
864 | |
---|
865 | def complete2D(self, return_data): |
---|
866 | """ |
---|
867 | Plot the current 2D data |
---|
868 | """ |
---|
869 | fitted_data = self.logic.new2DPlot(return_data) |
---|
870 | self.calculateResiduals(fitted_data) |
---|
871 | |
---|
872 | def calculateResiduals(self, fitted_data): |
---|
873 | """ |
---|
874 | Calculate and print Chi2 and display chart of residuals |
---|
875 | """ |
---|
876 | # Create a new index for holding data |
---|
877 | fitted_data.symbol = "Line" |
---|
878 | self.createNewIndex(fitted_data) |
---|
879 | # Calculate difference between return_data and logic.data |
---|
880 | chi2 = FittingUtilities.calculateChi2(fitted_data, self.logic.data) |
---|
881 | # Update the control |
---|
882 | chi2_repr = "---" if chi2 is None else GuiUtils.formatNumber(chi2, high=True) |
---|
883 | self.lblChi2Value.setText(chi2_repr) |
---|
884 | |
---|
885 | # Plot residuals if actual data |
---|
886 | if self.data_is_loaded: |
---|
887 | residuals_plot = FittingUtilities.plotResiduals(self.data, fitted_data) |
---|
888 | residuals_plot.id = "Residual " + residuals_plot.id |
---|
889 | self.createNewIndex(residuals_plot) |
---|
890 | self.communicate.plotUpdateSignal.emit([residuals_plot]) |
---|
891 | |
---|
892 | self.communicate.plotUpdateSignal.emit([fitted_data]) |
---|
893 | |
---|
894 | def calcException(self, etype, value, tb): |
---|
895 | """ |
---|
896 | Something horrible happened in the deferred. |
---|
897 | """ |
---|
898 | logging.error("".join(traceback.format_exception(etype, value, tb))) |
---|
899 | |
---|
900 | def setTableProperties(self, table): |
---|
901 | """ |
---|
902 | Setting table properties |
---|
903 | """ |
---|
904 | # Table properties |
---|
905 | table.verticalHeader().setVisible(False) |
---|
906 | table.setAlternatingRowColors(True) |
---|
907 | table.setSizePolicy(QtGui.QSizePolicy.MinimumExpanding, QtGui.QSizePolicy.Expanding) |
---|
908 | table.setSelectionBehavior(QtGui.QAbstractItemView.SelectRows) |
---|
909 | table.resizeColumnsToContents() |
---|
910 | |
---|
911 | # Header |
---|
912 | header = table.horizontalHeader() |
---|
913 | header.setResizeMode(QtGui.QHeaderView.ResizeToContents) |
---|
914 | |
---|
915 | header.ResizeMode(QtGui.QHeaderView.Interactive) |
---|
916 | # Resize column 0 and 6 to content |
---|
917 | header.setResizeMode(0, QtGui.QHeaderView.ResizeToContents) |
---|
918 | header.setResizeMode(6, QtGui.QHeaderView.ResizeToContents) |
---|
919 | |
---|
920 | def setPolyModel(self): |
---|
921 | """ |
---|
922 | Set polydispersity values |
---|
923 | """ |
---|
924 | if not self.model_parameters: |
---|
925 | return |
---|
926 | self._poly_model.clear() |
---|
927 | for row, param in enumerate(self.model_parameters.form_volume_parameters): |
---|
928 | # Counters should not be included |
---|
929 | if not param.polydisperse: |
---|
930 | continue |
---|
931 | |
---|
932 | # Potential multishell params |
---|
933 | checked_list = ["Distribution of "+param.name, str(param.default), |
---|
934 | str(param.limits[0]), str(param.limits[1]), |
---|
935 | "35", "3", ""] |
---|
936 | FittingUtilities.addCheckedListToModel(self._poly_model, checked_list) |
---|
937 | |
---|
938 | #TODO: Need to find cleaner way to input functions |
---|
939 | func = QtGui.QComboBox() |
---|
940 | func.addItems(['rectangle', 'array', 'lognormal', 'gaussian', 'schulz',]) |
---|
941 | func_index = self.lstPoly.model().index(row, 6) |
---|
942 | self.lstPoly.setIndexWidget(func_index, func) |
---|
943 | |
---|
944 | FittingUtilities.addPolyHeadersToModel(self._poly_model) |
---|
945 | |
---|
946 | def setMagneticModel(self): |
---|
947 | """ |
---|
948 | Set magnetism values on model |
---|
949 | """ |
---|
950 | if not self.model_parameters: |
---|
951 | return |
---|
952 | self._magnet_model.clear() |
---|
953 | for param in self.model_parameters.call_parameters: |
---|
954 | if param.type != "magnetic": |
---|
955 | continue |
---|
956 | checked_list = [param.name, |
---|
957 | str(param.default), |
---|
958 | str(param.limits[0]), |
---|
959 | str(param.limits[1]), |
---|
960 | param.units] |
---|
961 | FittingUtilities.addCheckedListToModel(self._magnet_model, checked_list) |
---|
962 | |
---|
963 | FittingUtilities.addHeadersToModel(self._magnet_model) |
---|
964 | |
---|
965 | def addStructureFactor(self): |
---|
966 | """ |
---|
967 | Add structure factors to the list of parameters |
---|
968 | """ |
---|
969 | if self.kernel_module.is_form_factor: |
---|
970 | self.enableStructureCombo() |
---|
971 | else: |
---|
972 | self.disableStructureCombo() |
---|
973 | |
---|
974 | def addExtraShells(self): |
---|
975 | """ |
---|
976 | Add a combobox for multiple shell display |
---|
977 | """ |
---|
978 | param_name, param_length = FittingUtilities.getMultiplicity(self.model_parameters) |
---|
979 | |
---|
980 | if param_length == 0: |
---|
981 | return |
---|
982 | |
---|
983 | # cell 1: variable name |
---|
984 | item1 = QtGui.QStandardItem(param_name) |
---|
985 | |
---|
986 | func = QtGui.QComboBox() |
---|
987 | # Available range of shells displayed in the combobox |
---|
988 | func.addItems([str(i) for i in xrange(param_length+1)]) |
---|
989 | |
---|
990 | # Respond to index change |
---|
991 | func.currentIndexChanged.connect(self.modifyShellsInList) |
---|
992 | |
---|
993 | # cell 2: combobox |
---|
994 | item2 = QtGui.QStandardItem() |
---|
995 | self._model_model.appendRow([item1, item2]) |
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996 | |
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997 | # Beautify the row: span columns 2-4 |
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998 | shell_row = self._model_model.rowCount() |
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999 | shell_index = self._model_model.index(shell_row-1, 1) |
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1000 | |
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1001 | self.lstParams.setIndexWidget(shell_index, func) |
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1002 | self._last_model_row = self._model_model.rowCount() |
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1003 | |
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1004 | # Set the index to the state-kept value |
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1005 | func.setCurrentIndex(self.current_shell_displayed |
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1006 | if self.current_shell_displayed < func.count() else 0) |
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1007 | |
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1008 | def modifyShellsInList(self, index): |
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1009 | """ |
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1010 | Add/remove additional multishell parameters |
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1011 | """ |
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1012 | # Find row location of the combobox |
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1013 | last_row = self._last_model_row |
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1014 | remove_rows = self._model_model.rowCount() - last_row |
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1015 | |
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1016 | if remove_rows > 1: |
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1017 | self._model_model.removeRows(last_row, remove_rows) |
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1018 | |
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1019 | FittingUtilities.addShellsToModel(self.model_parameters, self._model_model, index) |
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1020 | self.current_shell_displayed = index |
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1021 | |
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