[fde5bcd] | 1 | import copy |
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[1bc27f1] | 2 | |
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[4992ff2] | 3 | from PyQt5 import QtCore |
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| 4 | from PyQt5 import QtGui |
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[4d457df] | 5 | |
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[6fd4e36] | 6 | import numpy |
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| 7 | |
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[dc5ef15] | 8 | from sas.qtgui.Plotting.PlotterData import Data1D |
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| 9 | from sas.qtgui.Plotting.PlotterData import Data2D |
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[6fd4e36] | 10 | |
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[04f775d] | 11 | from sas.qtgui.Perspectives.Fitting.AssociatedComboBox import AssociatedComboBox |
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| 12 | |
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[f54ce30] | 13 | model_header_captions = ['Parameter', 'Value', 'Min', 'Max', 'Units'] |
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| 14 | |
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| 15 | model_header_tooltips = ['Select parameter for fitting', |
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[d0dfcb2] | 16 | 'Enter parameter value', |
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| 17 | 'Enter minimum value for parameter', |
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| 18 | 'Enter maximum value for parameter', |
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| 19 | 'Unit of the parameter'] |
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[f54ce30] | 20 | |
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| 21 | poly_header_captions = ['Parameter', 'PD[ratio]', 'Min', 'Max', 'Npts', 'Nsigs', |
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[d0dfcb2] | 22 | 'Function', 'Filename'] |
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[f54ce30] | 23 | |
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| 24 | poly_header_tooltips = ['Select parameter for fitting', |
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[1a15ada] | 25 | 'Enter polydispersity ratio (Std deviation/mean).\n'+ |
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[8faac15] | 26 | 'For angles this can be either std deviation or half width (for uniform distributions) in degrees', |
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[d0dfcb2] | 27 | 'Enter minimum value for parameter', |
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| 28 | 'Enter maximum value for parameter', |
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| 29 | 'Enter number of points for parameter', |
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| 30 | 'Enter number of sigmas parameter', |
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| 31 | 'Select distribution function', |
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| 32 | 'Select filename with user-definable distribution'] |
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[f54ce30] | 33 | |
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| 34 | error_tooltip = 'Error value for fitted parameter' |
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| 35 | header_error_caption = 'Error' |
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| 36 | |
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[4d457df] | 37 | def replaceShellName(param_name, value): |
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| 38 | """ |
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| 39 | Updates parameter name from <param_name>[n_shell] to <param_name>value |
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| 40 | """ |
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| 41 | assert '[' in param_name |
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| 42 | return param_name[:param_name.index('[')]+str(value) |
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| 43 | |
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| 44 | def getIterParams(model): |
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| 45 | """ |
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| 46 | Returns a list of all multi-shell parameters in 'model' |
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| 47 | """ |
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[b3e8629] | 48 | return list([par for par in model.iq_parameters if "[" in par.name]) |
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[4d457df] | 49 | |
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| 50 | def getMultiplicity(model): |
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| 51 | """ |
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| 52 | Finds out if 'model' has multishell parameters. |
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| 53 | If so, returns the name of the counter parameter and the number of shells |
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| 54 | """ |
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| 55 | iter_params = getIterParams(model) |
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[a9b568c] | 56 | param_name = "" |
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| 57 | param_length = 0 |
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| 58 | if iter_params: |
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| 59 | param_length = iter_params[0].length |
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| 60 | param_name = iter_params[0].length_control |
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| 61 | if param_name is None and '[' in iter_params[0].name: |
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| 62 | param_name = iter_params[0].name[:iter_params[0].name.index('[')] |
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| 63 | return (param_name, param_length) |
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[4d457df] | 64 | |
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[04f775d] | 65 | def createFixedChoiceComboBox(param, item_row): |
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| 66 | """ |
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| 67 | Determines whether param is a fixed-choice parameter, modifies items in item_row appropriately and returns a combo |
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| 68 | box containing the fixed choices. Returns None if param is not fixed-choice. |
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| 69 | |
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| 70 | item_row is a list of QStandardItem objects for insertion into the parameter table. |
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[4d457df] | 71 | """ |
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[04f775d] | 72 | |
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| 73 | # Determine whether this is a fixed-choice parameter. There are lots of conditionals, simply because the |
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| 74 | # implementation is not yet concrete; there are several possible indicators that the parameter is fixed-choice. |
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| 75 | # TODO: (when the sasmodels implementation is concrete, clean this up) |
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| 76 | choices = None |
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[04ce9ac] | 77 | if isinstance(param.choices, (list, tuple)) and len(param.choices) > 0: |
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[04f775d] | 78 | # The choices property is concrete in sasmodels, probably will use this |
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| 79 | choices = param.choices |
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[04ce9ac] | 80 | elif isinstance(param.units, (list, tuple)): |
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| 81 | choices = [str(x) for x in param.units] |
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[04f775d] | 82 | |
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| 83 | cbox = None |
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| 84 | if choices is not None: |
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| 85 | # Use combo box for input, if it is fixed-choice |
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| 86 | cbox = AssociatedComboBox(item_row[1], idx_as_value=True) |
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| 87 | cbox.addItems(choices) |
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| 88 | item_row[2].setEditable(False) |
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| 89 | item_row[3].setEditable(False) |
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| 90 | |
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| 91 | return cbox |
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| 92 | |
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[a758043] | 93 | def addParametersToModel(parameters, kernel_module, is2D, model=None, view=None): |
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[4d457df] | 94 | """ |
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[a758043] | 95 | Update local ModelModel with sasmodel parameters. |
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| 96 | Actually appends to model, if model and view params are not None. |
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| 97 | Always returns list of lists of QStandardItems. |
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[4d457df] | 98 | """ |
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| 99 | multishell_parameters = getIterParams(parameters) |
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| 100 | multishell_param_name, _ = getMultiplicity(parameters) |
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[57be490] | 101 | |
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[b5cc06e] | 102 | if is2D: |
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| 103 | params = [p for p in parameters.kernel_parameters if p.type != 'magnetic'] |
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| 104 | else: |
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[8b745c36] | 105 | params = parameters.iq_parameters |
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[04f775d] | 106 | |
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[a758043] | 107 | rows = [] |
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[1970780] | 108 | for param in params: |
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[4d457df] | 109 | # don't include shell parameters |
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| 110 | if param.name == multishell_param_name: |
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| 111 | continue |
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[04f775d] | 112 | |
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[4d457df] | 113 | # Modify parameter name from <param>[n] to <param>1 |
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| 114 | item_name = param.name |
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| 115 | if param in multishell_parameters: |
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[b1e36a3] | 116 | continue |
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[4d457df] | 117 | |
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| 118 | item1 = QtGui.QStandardItem(item_name) |
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| 119 | item1.setCheckable(True) |
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[2add354] | 120 | item1.setEditable(False) |
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[04f775d] | 121 | |
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[4d457df] | 122 | # check for polydisp params |
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| 123 | if param.polydisperse: |
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| 124 | poly_item = QtGui.QStandardItem("Polydispersity") |
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[2add354] | 125 | poly_item.setEditable(False) |
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[4d457df] | 126 | item1_1 = QtGui.QStandardItem("Distribution") |
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[2add354] | 127 | item1_1.setEditable(False) |
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[04f775d] | 128 | |
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[4d457df] | 129 | # Find param in volume_params |
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[6889ba2] | 130 | poly_pars = copy.deepcopy(parameters.form_volume_parameters) |
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[f3cc979] | 131 | if is2D: |
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| 132 | poly_pars += parameters.orientation_parameters |
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| 133 | for p in poly_pars: |
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[4d457df] | 134 | if p.name != param.name: |
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| 135 | continue |
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[aca8418] | 136 | width = kernel_module.getParam(p.name+'.width') |
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[8e2cd79] | 137 | ptype = kernel_module.getParam(p.name+'.type') |
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[aca8418] | 138 | item1_2 = QtGui.QStandardItem(str(width)) |
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[2add354] | 139 | item1_2.setEditable(False) |
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[aca8418] | 140 | item1_3 = QtGui.QStandardItem() |
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[2add354] | 141 | item1_3.setEditable(False) |
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[aca8418] | 142 | item1_4 = QtGui.QStandardItem() |
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[2add354] | 143 | item1_4.setEditable(False) |
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[8e2cd79] | 144 | item1_5 = QtGui.QStandardItem(ptype) |
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[2add354] | 145 | item1_5.setEditable(False) |
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[4d457df] | 146 | poly_item.appendRow([item1_1, item1_2, item1_3, item1_4, item1_5]) |
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| 147 | break |
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[04f775d] | 148 | |
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[4d457df] | 149 | # Add the polydisp item as a child |
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| 150 | item1.appendRow([poly_item]) |
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[04f775d] | 151 | |
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[4d457df] | 152 | # Param values |
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| 153 | item2 = QtGui.QStandardItem(str(param.default)) |
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| 154 | item3 = QtGui.QStandardItem(str(param.limits[0])) |
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| 155 | item4 = QtGui.QStandardItem(str(param.limits[1])) |
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[04f775d] | 156 | item5 = QtGui.QStandardItem(str(param.units)) |
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[2add354] | 157 | item5.setEditable(False) |
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[4d457df] | 158 | |
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[04f775d] | 159 | # Check if fixed-choice (returns combobox, if so, also makes some items uneditable) |
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| 160 | row = [item1, item2, item3, item4, item5] |
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| 161 | cbox = createFixedChoiceComboBox(param, row) |
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| 162 | |
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| 163 | # Append to the model and use the combobox, if required |
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[a758043] | 164 | if None not in (model, view): |
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| 165 | model.appendRow(row) |
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| 166 | if cbox: |
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| 167 | view.setIndexWidget(item2.index(), cbox) |
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[c7e73e7] | 168 | |
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[a758043] | 169 | rows.append(row) |
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| 170 | |
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| 171 | return rows |
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[04f775d] | 172 | |
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[01b4877] | 173 | def addSimpleParametersToModel(parameters, is2D, parameters_original=None, model=None, view=None, row_num=None): |
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[4d457df] | 174 | """ |
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[04f775d] | 175 | Update local ModelModel with sasmodel parameters (non-dispersed, non-magnetic) |
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[bc7371fd] | 176 | Actually appends to model, if model and view params are not None. |
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| 177 | Always returns list of lists of QStandardItems. |
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[b69b549] | 178 | |
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| 179 | parameters_original: list of parameters before any tagging on their IDs, e.g. for product model (so that those are |
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| 180 | the display names; see below) |
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[4d457df] | 181 | """ |
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[b5cc06e] | 182 | if is2D: |
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| 183 | params = [p for p in parameters.kernel_parameters if p.type != 'magnetic'] |
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| 184 | else: |
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| 185 | params = parameters.iq_parameters |
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[04f775d] | 186 | |
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[700b03b] | 187 | if parameters_original: |
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| 188 | # 'parameters_original' contains the parameters as they are to be DISPLAYED, while 'parameters' |
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| 189 | # contains the parameters as they were renamed; this is for handling name collisions in product model. |
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| 190 | # The 'real name' of the parameter will be stored in the item's user data. |
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| 191 | if is2D: |
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| 192 | params_orig = [p for p in parameters_original.kernel_parameters if p.type != 'magnetic'] |
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| 193 | else: |
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| 194 | params_orig = parameters_original.iq_parameters |
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| 195 | else: |
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| 196 | # no difference in names anyway |
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| 197 | params_orig = params |
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| 198 | |
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[a758043] | 199 | rows = [] |
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[700b03b] | 200 | for param, param_orig in zip(params, params_orig): |
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[7248d75d] | 201 | # Create the top level, checkable item |
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[700b03b] | 202 | item_name = param_orig.name |
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[4d457df] | 203 | item1 = QtGui.QStandardItem(item_name) |
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[700b03b] | 204 | item1.setData(param.name, QtCore.Qt.UserRole) |
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[c7e73e7] | 205 | item1.setCheckable(False) |
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[2add354] | 206 | item1.setEditable(False) |
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[04f775d] | 207 | |
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[4d457df] | 208 | # Param values |
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[2add354] | 209 | # TODO: add delegate for validation of cells |
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[4d457df] | 210 | item2 = QtGui.QStandardItem(str(param.default)) |
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[04f775d] | 211 | item3 = QtGui.QStandardItem(str(param.limits[0])) |
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| 212 | item4 = QtGui.QStandardItem(str(param.limits[1])) |
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| 213 | item5 = QtGui.QStandardItem(str(param.units)) |
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| 214 | item5.setEditable(False) |
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| 215 | |
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| 216 | # Check if fixed-choice (returns combobox, if so, also makes some items uneditable) |
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| 217 | row = [item1, item2, item3, item4, item5] |
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| 218 | cbox = createFixedChoiceComboBox(param, row) |
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| 219 | |
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| 220 | # Append to the model and use the combobox, if required |
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[a758043] | 221 | if None not in (model, view): |
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[c7e73e7] | 222 | |
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[01b4877] | 223 | if row_num is None: |
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| 224 | model.appendRow(row) |
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| 225 | else: |
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| 226 | model.insertRow(row_num, row) |
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| 227 | row_num += 1 |
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[a758043] | 228 | if cbox: |
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[c7e73e7] | 229 | item1.setCheckable(False) |
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| 230 | item3.setText("") |
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| 231 | item4.setText("") |
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| 232 | item3.setEditable(False) |
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| 233 | item4.setEditable(False) |
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[a758043] | 234 | view.setIndexWidget(item2.index(), cbox) |
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[c7e73e7] | 235 | else: |
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| 236 | item1.setCheckable(True) |
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[01b4877] | 237 | |
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[a758043] | 238 | rows.append(row) |
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| 239 | |
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| 240 | return rows |
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[4d457df] | 241 | |
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[18d5c94a] | 242 | def markParameterDisabled(model, row): |
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[b87dc1a] | 243 | """Given the QModel row number, format to show it is not available for fitting""" |
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| 244 | |
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| 245 | # If an error column is present, there are a total of 6 columns. |
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| 246 | items = [model.item(row, c) for c in range(6)] |
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[18d5c94a] | 247 | |
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| 248 | model.blockSignals(True) |
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| 249 | |
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| 250 | for item in items: |
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| 251 | if item is None: |
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| 252 | continue |
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| 253 | item.setEditable(False) |
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| 254 | item.setCheckable(False) |
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| 255 | |
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| 256 | item = items[0] |
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| 257 | |
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| 258 | font = QtGui.QFont() |
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| 259 | font.setItalic(True) |
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| 260 | item.setFont(font) |
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| 261 | item.setForeground(QtGui.QBrush(QtGui.QColor(100, 100, 100))) |
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| 262 | item.setToolTip("This parameter cannot be fitted.") |
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| 263 | |
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| 264 | model.blockSignals(False) |
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| 265 | |
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[4d457df] | 266 | def addCheckedListToModel(model, param_list): |
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| 267 | """ |
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| 268 | Add a QItem to model. Makes the QItem checkable |
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| 269 | """ |
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| 270 | assert isinstance(model, QtGui.QStandardItemModel) |
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| 271 | item_list = [QtGui.QStandardItem(item) for item in param_list] |
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| 272 | item_list[0].setCheckable(True) |
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| 273 | model.appendRow(item_list) |
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| 274 | |
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[00b7ddf0] | 275 | def addHeadingRowToModel(model, name): |
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| 276 | """adds a non-interactive top-level row to the model""" |
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| 277 | header_row = [QtGui.QStandardItem() for i in range(5)] |
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| 278 | header_row[0].setText(name) |
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| 279 | |
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| 280 | font = header_row[0].font() |
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| 281 | font.setBold(True) |
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| 282 | header_row[0].setFont(font) |
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| 283 | |
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| 284 | for item in header_row: |
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| 285 | item.setEditable(False) |
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| 286 | item.setCheckable(False) |
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| 287 | item.setSelectable(False) |
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| 288 | |
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| 289 | model.appendRow(header_row) |
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| 290 | |
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[4d457df] | 291 | def addHeadersToModel(model): |
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| 292 | """ |
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| 293 | Adds predefined headers to the model |
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| 294 | """ |
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[f54ce30] | 295 | for i, item in enumerate(model_header_captions): |
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[b3e8629] | 296 | model.setHeaderData(i, QtCore.Qt.Horizontal, item) |
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[f54ce30] | 297 | |
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[fde5bcd] | 298 | model.header_tooltips = copy.copy(model_header_tooltips) |
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[4d457df] | 299 | |
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[f182f93] | 300 | def addErrorHeadersToModel(model): |
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| 301 | """ |
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| 302 | Adds predefined headers to the model |
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| 303 | """ |
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[fde5bcd] | 304 | model_header_error_captions = copy.copy(model_header_captions) |
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[f54ce30] | 305 | model_header_error_captions.insert(2, header_error_caption) |
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| 306 | for i, item in enumerate(model_header_error_captions): |
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[b3e8629] | 307 | model.setHeaderData(i, QtCore.Qt.Horizontal, item) |
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[f182f93] | 308 | |
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[fde5bcd] | 309 | model_header_error_tooltips = copy.copy(model_header_tooltips) |
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[f54ce30] | 310 | model_header_error_tooltips.insert(2, error_tooltip) |
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[fde5bcd] | 311 | model.header_tooltips = copy.copy(model_header_error_tooltips) |
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[a95c44b] | 312 | |
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[4d457df] | 313 | def addPolyHeadersToModel(model): |
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| 314 | """ |
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| 315 | Adds predefined headers to the model |
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| 316 | """ |
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[f54ce30] | 317 | for i, item in enumerate(poly_header_captions): |
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[b3e8629] | 318 | model.setHeaderData(i, QtCore.Qt.Horizontal, item) |
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[f54ce30] | 319 | |
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[fde5bcd] | 320 | model.header_tooltips = copy.copy(poly_header_tooltips) |
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[4d457df] | 321 | |
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[a95c44b] | 322 | |
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[aca8418] | 323 | def addErrorPolyHeadersToModel(model): |
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| 324 | """ |
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| 325 | Adds predefined headers to the model |
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| 326 | """ |
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[fde5bcd] | 327 | poly_header_error_captions = copy.copy(poly_header_captions) |
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[f54ce30] | 328 | poly_header_error_captions.insert(2, header_error_caption) |
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| 329 | for i, item in enumerate(poly_header_error_captions): |
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[b3e8629] | 330 | model.setHeaderData(i, QtCore.Qt.Horizontal, item) |
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[f54ce30] | 331 | |
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[fde5bcd] | 332 | poly_header_error_tooltips = copy.copy(poly_header_tooltips) |
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[f54ce30] | 333 | poly_header_error_tooltips.insert(2, error_tooltip) |
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[fde5bcd] | 334 | model.header_tooltips = copy.copy(poly_header_error_tooltips) |
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[a95c44b] | 335 | |
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[b69b549] | 336 | def addShellsToModel(parameters, model, index, row_num=None, view=None): |
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[4d457df] | 337 | """ |
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[70f4458] | 338 | Find out multishell parameters and update the model with the requested number of them. |
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| 339 | Inserts them after the row at row_num, if not None; otherwise, appends to end. |
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[b69b549] | 340 | If view param is not None, supports fixed-choice params. |
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[70f4458] | 341 | Returns a list of lists of QStandardItem objects. |
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[4d457df] | 342 | """ |
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| 343 | multishell_parameters = getIterParams(parameters) |
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| 344 | |
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[a758043] | 345 | rows = [] |
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[b3e8629] | 346 | for i in range(index): |
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[4d457df] | 347 | for par in multishell_parameters: |
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[b1e36a3] | 348 | # Create the name: <param>[<i>], e.g. "sld1" for parameter "sld[n]" |
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| 349 | param_name = replaceShellName(par.name, i+1) |
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[4d457df] | 350 | item1 = QtGui.QStandardItem(param_name) |
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| 351 | item1.setCheckable(True) |
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| 352 | # check for polydisp params |
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| 353 | if par.polydisperse: |
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| 354 | poly_item = QtGui.QStandardItem("Polydispersity") |
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| 355 | item1_1 = QtGui.QStandardItem("Distribution") |
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| 356 | # Find param in volume_params |
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| 357 | for p in parameters.form_volume_parameters: |
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| 358 | if p.name != par.name: |
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| 359 | continue |
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| 360 | item1_2 = QtGui.QStandardItem(str(p.default)) |
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| 361 | item1_3 = QtGui.QStandardItem(str(p.limits[0])) |
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| 362 | item1_4 = QtGui.QStandardItem(str(p.limits[1])) |
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[88ada06] | 363 | item1_5 = QtGui.QStandardItem(str(p.units)) |
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[4d457df] | 364 | poly_item.appendRow([item1_1, item1_2, item1_3, item1_4, item1_5]) |
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| 365 | break |
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| 366 | item1.appendRow([poly_item]) |
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| 367 | |
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| 368 | item2 = QtGui.QStandardItem(str(par.default)) |
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| 369 | item3 = QtGui.QStandardItem(str(par.limits[0])) |
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| 370 | item4 = QtGui.QStandardItem(str(par.limits[1])) |
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[88ada06] | 371 | item5 = QtGui.QStandardItem(str(par.units)) |
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| 372 | item5.setEditable(False) |
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| 373 | |
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| 374 | # Check if fixed-choice (returns combobox, if so, also makes some items uneditable) |
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| 375 | row = [item1, item2, item3, item4, item5] |
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| 376 | cbox = createFixedChoiceComboBox(par, row) |
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| 377 | |
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[7f41584] | 378 | # Apply combobox if required |
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| 379 | if None not in (view, cbox): |
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| 380 | # set the min/max cell to be empty |
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| 381 | item3.setText("") |
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| 382 | item4.setText("") |
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| 383 | |
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[b69b549] | 384 | # Always add to the model |
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[70f4458] | 385 | if row_num is None: |
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| 386 | model.appendRow(row) |
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| 387 | else: |
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| 388 | model.insertRow(row_num, row) |
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| 389 | row_num += 1 |
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[a758043] | 390 | |
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[7f41584] | 391 | if cbox is not None: |
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[88ada06] | 392 | view.setIndexWidget(item2.index(), cbox) |
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[4d457df] | 393 | |
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[a758043] | 394 | rows.append(row) |
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| 395 | |
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| 396 | return rows |
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[4d457df] | 397 | |
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[6fd4e36] | 398 | def calculateChi2(reference_data, current_data): |
---|
| 399 | """ |
---|
| 400 | Calculate Chi2 value between two sets of data |
---|
| 401 | """ |
---|
[ff3b293] | 402 | if reference_data is None or current_data is None: |
---|
| 403 | return None |
---|
[6fd4e36] | 404 | # WEIGHING INPUT |
---|
| 405 | #from sas.sasgui.perspectives.fitting.utils import get_weight |
---|
| 406 | #flag = self.get_weight_flag() |
---|
| 407 | #weight = get_weight(data=self.data, is2d=self._is_2D(), flag=flag) |
---|
[1bc27f1] | 408 | chisqr = None |
---|
| 409 | if reference_data is None: |
---|
| 410 | return chisqr |
---|
[6fd4e36] | 411 | |
---|
| 412 | # temporary default values for index and weight |
---|
| 413 | index = None |
---|
| 414 | weight = None |
---|
| 415 | |
---|
| 416 | # Get data: data I, theory I, and data dI in order |
---|
| 417 | if isinstance(reference_data, Data2D): |
---|
[1bc27f1] | 418 | if index is None: |
---|
[6fd4e36] | 419 | index = numpy.ones(len(current_data.data), dtype=bool) |
---|
[1bc27f1] | 420 | if weight is not None: |
---|
[6fd4e36] | 421 | current_data.err_data = weight |
---|
| 422 | # get rid of zero error points |
---|
| 423 | index = index & (current_data.err_data != 0) |
---|
| 424 | index = index & (numpy.isfinite(current_data.data)) |
---|
| 425 | fn = current_data.data[index] |
---|
| 426 | gn = reference_data.data[index] |
---|
| 427 | en = current_data.err_data[index] |
---|
| 428 | else: |
---|
| 429 | # 1 d theory from model_thread is only in the range of index |
---|
[1bc27f1] | 430 | if index is None: |
---|
[6fd4e36] | 431 | index = numpy.ones(len(current_data.y), dtype=bool) |
---|
[1bc27f1] | 432 | if weight is not None: |
---|
[6fd4e36] | 433 | current_data.dy = weight |
---|
[1bc27f1] | 434 | if current_data.dy is None or current_data.dy == []: |
---|
[6fd4e36] | 435 | dy = numpy.ones(len(current_data.y)) |
---|
| 436 | else: |
---|
| 437 | ## Set consistently w/AbstractFitengine: |
---|
| 438 | # But this should be corrected later. |
---|
[fde5bcd] | 439 | dy = copy.deepcopy(current_data.dy) |
---|
[6fd4e36] | 440 | dy[dy == 0] = 1 |
---|
| 441 | fn = current_data.y[index] |
---|
| 442 | gn = reference_data.y |
---|
| 443 | en = dy[index] |
---|
| 444 | # Calculate the residual |
---|
| 445 | try: |
---|
| 446 | res = (fn - gn) / en |
---|
| 447 | except ValueError: |
---|
[180bd54] | 448 | #print "Chi2 calculations: Unmatched lengths %s, %s, %s" % (len(fn), len(gn), len(en)) |
---|
[0268aed] | 449 | return None |
---|
[6fd4e36] | 450 | |
---|
| 451 | residuals = res[numpy.isfinite(res)] |
---|
| 452 | chisqr = numpy.average(residuals * residuals) |
---|
| 453 | |
---|
| 454 | return chisqr |
---|
| 455 | |
---|
[0268aed] | 456 | def residualsData1D(reference_data, current_data): |
---|
| 457 | """ |
---|
[7d077d1] | 458 | Calculate the residuals for difference of two Data1D sets |
---|
[0268aed] | 459 | """ |
---|
| 460 | # temporary default values for index and weight |
---|
| 461 | index = None |
---|
| 462 | weight = None |
---|
| 463 | |
---|
| 464 | # 1d theory from model_thread is only in the range of index |
---|
[180bd54] | 465 | if current_data.dy is None or current_data.dy == []: |
---|
[0268aed] | 466 | dy = numpy.ones(len(current_data.y)) |
---|
| 467 | else: |
---|
[180bd54] | 468 | dy = weight if weight is not None else numpy.ones(len(current_data.y)) |
---|
[0268aed] | 469 | dy[dy == 0] = 1 |
---|
| 470 | fn = current_data.y[index][0] |
---|
| 471 | gn = reference_data.y |
---|
| 472 | en = dy[index][0] |
---|
[f7d39c9] | 473 | |
---|
| 474 | # x values |
---|
| 475 | x_current = current_data.x |
---|
| 476 | x_reference = reference_data.x |
---|
| 477 | |
---|
[0268aed] | 478 | # build residuals |
---|
| 479 | residuals = Data1D() |
---|
[180bd54] | 480 | if len(fn) == len(gn): |
---|
[0268aed] | 481 | y = (fn - gn)/en |
---|
| 482 | residuals.y = -y |
---|
[f7d39c9] | 483 | elif len(fn) > len(gn): |
---|
| 484 | residuals.y = (fn - gn[1:len(fn)])/en |
---|
[180bd54] | 485 | else: |
---|
[689222c] | 486 | try: |
---|
[f7d39c9] | 487 | y = numpy.zeros(len(current_data.y)) |
---|
| 488 | begin = 0 |
---|
| 489 | for i, x_value in enumerate(x_reference): |
---|
| 490 | if x_value in x_current: |
---|
| 491 | begin = i |
---|
| 492 | break |
---|
| 493 | end = len(x_reference) |
---|
| 494 | endl = 0 |
---|
| 495 | for i, x_value in enumerate(list(x_reference)[::-1]): |
---|
| 496 | if x_value in x_current: |
---|
| 497 | endl = i |
---|
| 498 | break |
---|
| 499 | |
---|
| 500 | y = (fn - gn[begin:end-endl])/en |
---|
[689222c] | 501 | residuals.y = y |
---|
| 502 | except ValueError: |
---|
| 503 | # value errors may show up every once in a while for malformed columns, |
---|
| 504 | # just reuse what's there already |
---|
| 505 | pass |
---|
[180bd54] | 506 | |
---|
[0268aed] | 507 | residuals.x = current_data.x[index][0] |
---|
[f6c19cf] | 508 | residuals.dy = numpy.ones(len(residuals.y)) |
---|
[0268aed] | 509 | residuals.dx = None |
---|
| 510 | residuals.dxl = None |
---|
| 511 | residuals.dxw = None |
---|
| 512 | residuals.ytransform = 'y' |
---|
[1bc27f1] | 513 | # For latter scale changes |
---|
[0268aed] | 514 | residuals.xaxis('\\rm{Q} ', 'A^{-1}') |
---|
| 515 | residuals.yaxis('\\rm{Residuals} ', 'normalized') |
---|
| 516 | |
---|
| 517 | return residuals |
---|
| 518 | |
---|
| 519 | def residualsData2D(reference_data, current_data): |
---|
| 520 | """ |
---|
[7d077d1] | 521 | Calculate the residuals for difference of two Data2D sets |
---|
[0268aed] | 522 | """ |
---|
| 523 | # temporary default values for index and weight |
---|
[1bc27f1] | 524 | # index = None |
---|
[0268aed] | 525 | weight = None |
---|
| 526 | |
---|
| 527 | # build residuals |
---|
| 528 | residuals = Data2D() |
---|
| 529 | # Not for trunk the line below, instead use the line above |
---|
| 530 | current_data.clone_without_data(len(current_data.data), residuals) |
---|
| 531 | residuals.data = None |
---|
| 532 | fn = current_data.data |
---|
| 533 | gn = reference_data.data |
---|
[180bd54] | 534 | en = current_data.err_data if weight is None else weight |
---|
[0268aed] | 535 | residuals.data = (fn - gn) / en |
---|
| 536 | residuals.qx_data = current_data.qx_data |
---|
| 537 | residuals.qy_data = current_data.qy_data |
---|
| 538 | residuals.q_data = current_data.q_data |
---|
| 539 | residuals.err_data = numpy.ones(len(residuals.data)) |
---|
| 540 | residuals.xmin = min(residuals.qx_data) |
---|
| 541 | residuals.xmax = max(residuals.qx_data) |
---|
| 542 | residuals.ymin = min(residuals.qy_data) |
---|
| 543 | residuals.ymax = max(residuals.qy_data) |
---|
| 544 | residuals.q_data = current_data.q_data |
---|
| 545 | residuals.mask = current_data.mask |
---|
| 546 | residuals.scale = 'linear' |
---|
| 547 | # check the lengths |
---|
| 548 | if len(residuals.data) != len(residuals.q_data): |
---|
| 549 | return None |
---|
| 550 | return residuals |
---|
| 551 | |
---|
| 552 | def plotResiduals(reference_data, current_data): |
---|
| 553 | """ |
---|
| 554 | Create Data1D/Data2D with residuals, ready for plotting |
---|
| 555 | """ |
---|
[fde5bcd] | 556 | data_copy = copy.deepcopy(current_data) |
---|
[0268aed] | 557 | # Get data: data I, theory I, and data dI in order |
---|
| 558 | method_name = current_data.__class__.__name__ |
---|
| 559 | residuals_dict = {"Data1D": residualsData1D, |
---|
| 560 | "Data2D": residualsData2D} |
---|
| 561 | |
---|
[712db9e] | 562 | try: |
---|
| 563 | residuals = residuals_dict[method_name](reference_data, data_copy) |
---|
| 564 | except ValueError: |
---|
| 565 | return None |
---|
[0268aed] | 566 | |
---|
| 567 | theory_name = str(current_data.name.split()[0]) |
---|
[6b50296] | 568 | res_name = reference_data.filename if reference_data.filename else reference_data.name |
---|
| 569 | residuals.name = "Residuals for " + str(theory_name) + "[" + res_name + "]" |
---|
[0268aed] | 570 | residuals.title = residuals.name |
---|
[f182f93] | 571 | residuals.ytransform = 'y' |
---|
| 572 | |
---|
[0268aed] | 573 | # when 2 data have the same id override the 1 st plotted |
---|
| 574 | # include the last part if keeping charts for separate models is required |
---|
| 575 | residuals.id = "res" + str(reference_data.id) # + str(theory_name) |
---|
| 576 | # group_id specify on which panel to plot this data |
---|
| 577 | group_id = reference_data.group_id |
---|
| 578 | residuals.group_id = "res" + str(group_id) |
---|
[1bc27f1] | 579 | |
---|
[0268aed] | 580 | # Symbol |
---|
| 581 | residuals.symbol = 0 |
---|
| 582 | residuals.hide_error = False |
---|
| 583 | |
---|
| 584 | return residuals |
---|
| 585 | |
---|
[44deced] | 586 | def plotPolydispersities(model): |
---|
[3ae70f9] | 587 | plots = [] |
---|
| 588 | if model is None: |
---|
| 589 | return plots |
---|
| 590 | # test for model being a sasmodels.sasview_model.SasviewModel? |
---|
[5d3af9f] | 591 | for name in model.dispersion.keys(): |
---|
| 592 | xarr, yarr = model.get_weights(name) |
---|
| 593 | if len(xarr) <= 1: # param name not found or no polydisp. |
---|
[aa82f54] | 594 | continue |
---|
[3ae70f9] | 595 | # create Data1D as in residualsData1D() and fill x/y members |
---|
| 596 | # similar to FittingLogic._create1DPlot() but different data/axes |
---|
[16287f3] | 597 | data1d = Data1D(x=xarr, y=yarr) |
---|
[0177eb6] | 598 | xunit = model.details[name][0] |
---|
| 599 | data1d.xaxis(r'\rm{{{}}}'.format(name.replace('_', '\_')), xunit) |
---|
[f5e2a10a] | 600 | data1d.yaxis(r'\rm{probability}', 'normalized') |
---|
[3ae70f9] | 601 | data1d.scale = 'linear' |
---|
| 602 | data1d.symbol = 'Line' |
---|
| 603 | data1d.name = "{} polydispersity".format(name) |
---|
| 604 | data1d.id = data1d.name # placeholder, has to be completed later |
---|
[5990185] | 605 | data1d.plot_role = Data1D.ROLE_RESIDUAL |
---|
[3ae70f9] | 606 | plots.append(data1d) |
---|
| 607 | return plots |
---|
| 608 | |
---|
[6fd4e36] | 609 | def binary_encode(i, digits): |
---|
[b3e8629] | 610 | return [i >> d & 1 for d in range(digits)] |
---|
[6fd4e36] | 611 | |
---|
[fd1ae6d1] | 612 | def getWeight(data, is2d, flag=None): |
---|
| 613 | """ |
---|
| 614 | Received flag and compute error on data. |
---|
| 615 | :param flag: flag to transform error of data. |
---|
| 616 | """ |
---|
| 617 | weight = None |
---|
[b764ae5] | 618 | if data is None: |
---|
| 619 | return [] |
---|
[fd1ae6d1] | 620 | if is2d: |
---|
[b764ae5] | 621 | if not hasattr(data, 'err_data'): |
---|
| 622 | return [] |
---|
[fd1ae6d1] | 623 | dy_data = data.err_data |
---|
| 624 | data = data.data |
---|
| 625 | else: |
---|
[b764ae5] | 626 | if not hasattr(data, 'dy'): |
---|
| 627 | return [] |
---|
[fd1ae6d1] | 628 | dy_data = data.dy |
---|
| 629 | data = data.y |
---|
| 630 | |
---|
| 631 | if flag == 0: |
---|
| 632 | weight = numpy.ones_like(data) |
---|
| 633 | elif flag == 1: |
---|
| 634 | weight = dy_data |
---|
| 635 | elif flag == 2: |
---|
| 636 | weight = numpy.sqrt(numpy.abs(data)) |
---|
| 637 | elif flag == 3: |
---|
| 638 | weight = numpy.abs(data) |
---|
| 639 | return weight |
---|
[d4dac80] | 640 | |
---|
| 641 | def updateKernelWithResults(kernel, results): |
---|
| 642 | """ |
---|
| 643 | Takes model kernel and applies results dict to its parameters, |
---|
| 644 | returning the modified (deep) copy of the kernel. |
---|
| 645 | """ |
---|
[8e2cd79] | 646 | assert isinstance(results, dict) |
---|
[d4dac80] | 647 | local_kernel = copy.deepcopy(kernel) |
---|
| 648 | |
---|
| 649 | for parameter in results.keys(): |
---|
| 650 | # Update the parameter value - note: this supports +/-inf as well |
---|
| 651 | local_kernel.setParam(parameter, results[parameter][0]) |
---|
| 652 | |
---|
| 653 | return local_kernel |
---|
| 654 | |
---|
| 655 | |
---|
[57be490] | 656 | def getStandardParam(model=None): |
---|
| 657 | """ |
---|
| 658 | Returns a list with standard parameters for the current model |
---|
| 659 | """ |
---|
| 660 | param = [] |
---|
| 661 | num_rows = model.rowCount() |
---|
| 662 | if num_rows < 1: |
---|
[cf9f39e] | 663 | return param |
---|
[57be490] | 664 | |
---|
| 665 | for row in range(num_rows): |
---|
| 666 | param_name = model.item(row, 0).text() |
---|
[8e2cd79] | 667 | checkbox_state = model.item(row, 0).checkState() == QtCore.Qt.Checked |
---|
| 668 | value = model.item(row, 1).text() |
---|
[57be490] | 669 | column_shift = 0 |
---|
| 670 | if model.columnCount() == 5: # no error column |
---|
| 671 | error_state = False |
---|
| 672 | error_value = 0.0 |
---|
| 673 | else: |
---|
| 674 | error_state = True |
---|
| 675 | error_value = model.item(row, 2).text() |
---|
| 676 | column_shift = 1 |
---|
| 677 | min_state = True |
---|
| 678 | max_state = True |
---|
| 679 | min_value = model.item(row, 2+column_shift).text() |
---|
| 680 | max_value = model.item(row, 3+column_shift).text() |
---|
| 681 | unit = "" |
---|
| 682 | if model.item(row, 4+column_shift) is not None: |
---|
[9817207] | 683 | u = model.item(row, 4+column_shift).text() |
---|
| 684 | # This isn't a unit if it is a number (polyd./magn.) |
---|
| 685 | unit = "" if isNumber(u) else u |
---|
[57be490] | 686 | param.append([checkbox_state, param_name, value, "", |
---|
[9817207] | 687 | [error_state, error_value], |
---|
| 688 | [min_state, min_value], |
---|
| 689 | [max_state, max_value], unit]) |
---|
[57be490] | 690 | |
---|
| 691 | return param |
---|
| 692 | |
---|
[9817207] | 693 | def isNumber(s): |
---|
| 694 | """ |
---|
| 695 | Checks if string 's' is an int/float |
---|
| 696 | """ |
---|
| 697 | if s.isdigit(): |
---|
| 698 | # check int |
---|
| 699 | return True |
---|
| 700 | else: |
---|
| 701 | try: |
---|
| 702 | # check float |
---|
| 703 | _ = float(s) |
---|
| 704 | except ValueError: |
---|
| 705 | return False |
---|
| 706 | return True |
---|
| 707 | |
---|
[57be490] | 708 | def getOrientationParam(kernel_module=None): |
---|
| 709 | """ |
---|
| 710 | Get the dictionary with orientation parameters |
---|
| 711 | """ |
---|
| 712 | param = [] |
---|
[8e2cd79] | 713 | if kernel_module is None: |
---|
[57be490] | 714 | return None |
---|
| 715 | for param_name in list(kernel_module.params.keys()): |
---|
| 716 | name = param_name |
---|
| 717 | value = kernel_module.params[param_name] |
---|
| 718 | min_state = True |
---|
| 719 | max_state = True |
---|
| 720 | error_state = False |
---|
| 721 | error_value = 0.0 |
---|
| 722 | checkbox_state = True #?? |
---|
| 723 | details = kernel_module.details[param_name] #[unit, mix, max] |
---|
| 724 | param.append([checkbox_state, name, value, "", |
---|
| 725 | [error_state, error_value], |
---|
| 726 | [min_state, details[1]], |
---|
| 727 | [max_state, details[2]], details[0]]) |
---|
| 728 | |
---|
| 729 | return param |
---|
[8e2cd79] | 730 | |
---|
| 731 | def formatParameters(parameters): |
---|
| 732 | """ |
---|
| 733 | Prepare the parameter string in the standard SasView layout |
---|
| 734 | """ |
---|
| 735 | assert parameters is not None |
---|
| 736 | assert isinstance(parameters, list) |
---|
| 737 | output_string = "sasview_parameter_values:" |
---|
| 738 | for parameter in parameters: |
---|
[b38c8c8] | 739 | # recast tuples into strings |
---|
| 740 | parameter = [str(p) for p in parameter] |
---|
[8e2cd79] | 741 | output_string += ",".join([p for p in parameter if p is not None]) |
---|
| 742 | output_string += ":" |
---|
| 743 | return output_string |
---|
| 744 | |
---|
| 745 | def formatParametersExcel(parameters): |
---|
| 746 | """ |
---|
| 747 | Prepare the parameter string in the Excel format (tab delimited) |
---|
| 748 | """ |
---|
| 749 | assert parameters is not None |
---|
| 750 | assert isinstance(parameters, list) |
---|
| 751 | crlf = chr(13) + chr(10) |
---|
| 752 | tab = chr(9) |
---|
| 753 | |
---|
| 754 | output_string = "" |
---|
| 755 | # names |
---|
| 756 | names = "" |
---|
| 757 | values = "" |
---|
| 758 | for parameter in parameters: |
---|
| 759 | names += parameter[0]+tab |
---|
| 760 | # Add the error column if fitted |
---|
| 761 | if parameter[1] == "True" and parameter[3] is not None: |
---|
| 762 | names += parameter[0]+"_err"+tab |
---|
| 763 | |
---|
| 764 | values += parameter[2]+tab |
---|
| 765 | if parameter[1] == "True" and parameter[3] is not None: |
---|
| 766 | values += parameter[3]+tab |
---|
| 767 | # add .npts and .nsigmas when necessary |
---|
| 768 | if parameter[0][-6:] == ".width": |
---|
| 769 | names += parameter[0].replace('.width', '.nsigmas') + tab |
---|
| 770 | names += parameter[0].replace('.width', '.npts') + tab |
---|
| 771 | values += parameter[5] + tab + parameter[4] + tab |
---|
| 772 | |
---|
| 773 | output_string = names + crlf + values |
---|
| 774 | return output_string |
---|
| 775 | |
---|
| 776 | def formatParametersLatex(parameters): |
---|
| 777 | """ |
---|
| 778 | Prepare the parameter string in latex |
---|
| 779 | """ |
---|
| 780 | assert parameters is not None |
---|
| 781 | assert isinstance(parameters, list) |
---|
| 782 | output_string = r'\begin{table}' |
---|
| 783 | output_string += r'\begin{tabular}[h]' |
---|
| 784 | |
---|
| 785 | crlf = chr(13) + chr(10) |
---|
| 786 | output_string += '{|' |
---|
| 787 | output_string += 'l|l|'*len(parameters) |
---|
| 788 | output_string += r'}\hline' |
---|
| 789 | output_string += crlf |
---|
| 790 | |
---|
| 791 | for index, parameter in enumerate(parameters): |
---|
| 792 | name = parameter[0] # Parameter name |
---|
| 793 | output_string += name.replace('_', r'\_') # Escape underscores |
---|
| 794 | # Add the error column if fitted |
---|
| 795 | if parameter[1] == "True" and parameter[3] is not None: |
---|
| 796 | output_string += ' & ' |
---|
| 797 | output_string += parameter[0]+r'\_err' |
---|
| 798 | |
---|
| 799 | if index < len(parameters) - 1: |
---|
| 800 | output_string += ' & ' |
---|
| 801 | |
---|
| 802 | # add .npts and .nsigmas when necessary |
---|
| 803 | if parameter[0][-6:] == ".width": |
---|
| 804 | output_string += parameter[0].replace('.width', '.nsigmas') + ' & ' |
---|
| 805 | output_string += parameter[0].replace('.width', '.npts') |
---|
| 806 | |
---|
| 807 | if index < len(parameters) - 1: |
---|
| 808 | output_string += ' & ' |
---|
| 809 | |
---|
| 810 | output_string += r'\\ \hline' |
---|
| 811 | output_string += crlf |
---|
| 812 | |
---|
| 813 | # Construct row of values and errors |
---|
| 814 | for index, parameter in enumerate(parameters): |
---|
| 815 | output_string += parameter[2] |
---|
| 816 | if parameter[1] == "True" and parameter[3] is not None: |
---|
| 817 | output_string += ' & ' |
---|
| 818 | output_string += parameter[3] |
---|
| 819 | |
---|
| 820 | if index < len(parameters) - 1: |
---|
| 821 | output_string += ' & ' |
---|
| 822 | |
---|
| 823 | # add .npts and .nsigmas when necessary |
---|
| 824 | if parameter[0][-6:] == ".width": |
---|
| 825 | output_string += parameter[5] + ' & ' |
---|
| 826 | output_string += parameter[4] |
---|
| 827 | |
---|
| 828 | if index < len(parameters) - 1: |
---|
| 829 | output_string += ' & ' |
---|
| 830 | |
---|
| 831 | output_string += r'\\ \hline' |
---|
| 832 | output_string += crlf |
---|
| 833 | output_string += r'\end{tabular}' |
---|
| 834 | output_string += r'\end{table}' |
---|
| 835 | |
---|
| 836 | return output_string |
---|
[305114c] | 837 | |
---|
| 838 | def isParamPolydisperse(param_name, kernel_params, is2D=False): |
---|
| 839 | """ |
---|
| 840 | Simple lookup for polydispersity for the given param name |
---|
| 841 | """ |
---|
| 842 | parameters = kernel_params.form_volume_parameters |
---|
| 843 | if is2D: |
---|
| 844 | parameters += kernel_params.orientation_parameters |
---|
| 845 | has_poly = False |
---|
| 846 | for param in parameters: |
---|
| 847 | if param.name==param_name and param.polydisperse: |
---|
| 848 | has_poly = True |
---|
| 849 | break |
---|
| 850 | return has_poly |
---|
| 851 | |
---|