[4d457df] | 1 | from PyQt4 import QtGui |
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| 2 | from PyQt4 import QtCore |
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| 3 | |
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[6fd4e36] | 4 | import numpy |
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| 5 | from copy import deepcopy |
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| 6 | |
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| 7 | from sas.sasgui.guiframe.dataFitting import Data1D |
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| 8 | from sas.sasgui.guiframe.dataFitting import Data2D |
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| 9 | |
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[4d457df] | 10 | def replaceShellName(param_name, value): |
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| 11 | """ |
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| 12 | Updates parameter name from <param_name>[n_shell] to <param_name>value |
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| 13 | """ |
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| 14 | assert '[' in param_name |
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| 15 | return param_name[:param_name.index('[')]+str(value) |
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| 16 | |
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| 17 | def getIterParams(model): |
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| 18 | """ |
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| 19 | Returns a list of all multi-shell parameters in 'model' |
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| 20 | """ |
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| 21 | return list(filter(lambda par: "[" in par.name, model.iq_parameters)) |
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| 22 | |
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| 23 | def getMultiplicity(model): |
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| 24 | """ |
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| 25 | Finds out if 'model' has multishell parameters. |
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| 26 | If so, returns the name of the counter parameter and the number of shells |
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| 27 | """ |
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| 28 | iter_params = getIterParams(model) |
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[a9b568c] | 29 | param_name = "" |
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| 30 | param_length = 0 |
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| 31 | if iter_params: |
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| 32 | param_length = iter_params[0].length |
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| 33 | param_name = iter_params[0].length_control |
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| 34 | if param_name is None and '[' in iter_params[0].name: |
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| 35 | param_name = iter_params[0].name[:iter_params[0].name.index('[')] |
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| 36 | return (param_name, param_length) |
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[4d457df] | 37 | |
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[1970780] | 38 | def addParametersToModel(parameters, is2D): |
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[4d457df] | 39 | """ |
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| 40 | Update local ModelModel with sasmodel parameters |
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| 41 | """ |
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| 42 | multishell_parameters = getIterParams(parameters) |
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| 43 | multishell_param_name, _ = getMultiplicity(parameters) |
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[1970780] | 44 | params = parameters.iqxy_parameters if is2D else parameters.iq_parameters |
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| 45 | item = [] |
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| 46 | for param in params: |
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[4d457df] | 47 | # don't include shell parameters |
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| 48 | if param.name == multishell_param_name: |
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| 49 | continue |
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| 50 | # Modify parameter name from <param>[n] to <param>1 |
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| 51 | item_name = param.name |
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| 52 | if param in multishell_parameters: |
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[b1e36a3] | 53 | continue |
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| 54 | # item_name = replaceShellName(param.name, 1) |
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[4d457df] | 55 | |
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| 56 | item1 = QtGui.QStandardItem(item_name) |
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| 57 | item1.setCheckable(True) |
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[f182f93] | 58 | item_err = QtGui.QStandardItem() |
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[4d457df] | 59 | # check for polydisp params |
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| 60 | if param.polydisperse: |
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| 61 | poly_item = QtGui.QStandardItem("Polydispersity") |
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| 62 | item1_1 = QtGui.QStandardItem("Distribution") |
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| 63 | # Find param in volume_params |
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| 64 | for p in parameters.form_volume_parameters: |
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| 65 | if p.name != param.name: |
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| 66 | continue |
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| 67 | item1_2 = QtGui.QStandardItem(str(p.default)) |
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| 68 | item1_3 = QtGui.QStandardItem(str(p.limits[0])) |
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| 69 | item1_4 = QtGui.QStandardItem(str(p.limits[1])) |
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| 70 | item1_5 = QtGui.QStandardItem(p.units) |
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| 71 | poly_item.appendRow([item1_1, item1_2, item1_3, item1_4, item1_5]) |
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| 72 | break |
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| 73 | # Add the polydisp item as a child |
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| 74 | item1.appendRow([poly_item]) |
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| 75 | # Param values |
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| 76 | item2 = QtGui.QStandardItem(str(param.default)) |
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| 77 | # TODO: the error column. |
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| 78 | # Either add a proxy model or a custom view delegate |
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| 79 | #item_err = QtGui.QStandardItem() |
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| 80 | item3 = QtGui.QStandardItem(str(param.limits[0])) |
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| 81 | item4 = QtGui.QStandardItem(str(param.limits[1])) |
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| 82 | item5 = QtGui.QStandardItem(param.units) |
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[1970780] | 83 | item.append([item1, item2, item3, item4, item5]) |
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| 84 | return item |
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[4d457df] | 85 | |
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[1970780] | 86 | def addSimpleParametersToModel(parameters, is2D): |
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[4d457df] | 87 | """ |
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| 88 | Update local ModelModel with sasmodel parameters |
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| 89 | """ |
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[1970780] | 90 | params = parameters.iqxy_parameters if is2D else parameters.iq_parameters |
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| 91 | item = [] |
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| 92 | for param in params: |
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[7248d75d] | 93 | # Create the top level, checkable item |
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[4d457df] | 94 | item_name = param.name |
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| 95 | item1 = QtGui.QStandardItem(item_name) |
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| 96 | item1.setCheckable(True) |
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| 97 | # Param values |
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| 98 | item2 = QtGui.QStandardItem(str(param.default)) |
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| 99 | # TODO: the error column. |
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| 100 | # Either add a proxy model or a custom view delegate |
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[f182f93] | 101 | item_err = QtGui.QStandardItem() |
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| 102 | item4 = QtGui.QStandardItem(str(param.limits[0])) |
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| 103 | item5 = QtGui.QStandardItem(str(param.limits[1])) |
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| 104 | item6 = QtGui.QStandardItem(param.units) |
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[1970780] | 105 | item.append([item1, item2, item4, item5, item6]) |
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| 106 | return item |
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[4d457df] | 107 | |
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| 108 | def addCheckedListToModel(model, param_list): |
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| 109 | """ |
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| 110 | Add a QItem to model. Makes the QItem checkable |
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| 111 | """ |
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| 112 | assert isinstance(model, QtGui.QStandardItemModel) |
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| 113 | item_list = [QtGui.QStandardItem(item) for item in param_list] |
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| 114 | item_list[0].setCheckable(True) |
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| 115 | model.appendRow(item_list) |
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| 116 | |
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| 117 | def addHeadersToModel(model): |
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| 118 | """ |
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| 119 | Adds predefined headers to the model |
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| 120 | """ |
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| 121 | model.setHeaderData(0, QtCore.Qt.Horizontal, QtCore.QVariant("Parameter")) |
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| 122 | model.setHeaderData(1, QtCore.Qt.Horizontal, QtCore.QVariant("Value")) |
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| 123 | model.setHeaderData(2, QtCore.Qt.Horizontal, QtCore.QVariant("Min")) |
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| 124 | model.setHeaderData(3, QtCore.Qt.Horizontal, QtCore.QVariant("Max")) |
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| 125 | model.setHeaderData(4, QtCore.Qt.Horizontal, QtCore.QVariant("[Units]")) |
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| 126 | |
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[f182f93] | 127 | def addErrorHeadersToModel(model): |
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| 128 | """ |
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| 129 | Adds predefined headers to the model |
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| 130 | """ |
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| 131 | model.setHeaderData(0, QtCore.Qt.Horizontal, QtCore.QVariant("Parameter")) |
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| 132 | model.setHeaderData(1, QtCore.Qt.Horizontal, QtCore.QVariant("Value")) |
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| 133 | model.setHeaderData(2, QtCore.Qt.Horizontal, QtCore.QVariant("Error")) |
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| 134 | model.setHeaderData(3, QtCore.Qt.Horizontal, QtCore.QVariant("Min")) |
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| 135 | model.setHeaderData(4, QtCore.Qt.Horizontal, QtCore.QVariant("Max")) |
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| 136 | model.setHeaderData(5, QtCore.Qt.Horizontal, QtCore.QVariant("[Units]")) |
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| 137 | |
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[4d457df] | 138 | def addPolyHeadersToModel(model): |
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| 139 | """ |
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| 140 | Adds predefined headers to the model |
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| 141 | """ |
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| 142 | model.setHeaderData(0, QtCore.Qt.Horizontal, QtCore.QVariant("Parameter")) |
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| 143 | model.setHeaderData(1, QtCore.Qt.Horizontal, QtCore.QVariant("PD[ratio]")) |
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| 144 | model.setHeaderData(2, QtCore.Qt.Horizontal, QtCore.QVariant("Min")) |
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| 145 | model.setHeaderData(3, QtCore.Qt.Horizontal, QtCore.QVariant("Max")) |
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| 146 | model.setHeaderData(4, QtCore.Qt.Horizontal, QtCore.QVariant("Npts")) |
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| 147 | model.setHeaderData(5, QtCore.Qt.Horizontal, QtCore.QVariant("Nsigs")) |
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| 148 | model.setHeaderData(6, QtCore.Qt.Horizontal, QtCore.QVariant("Function")) |
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| 149 | |
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| 150 | def addShellsToModel(parameters, model, index): |
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| 151 | """ |
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| 152 | Find out multishell parameters and update the model with the requested number of them |
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| 153 | """ |
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| 154 | multishell_parameters = getIterParams(parameters) |
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| 155 | |
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| 156 | for i in xrange(index): |
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| 157 | for par in multishell_parameters: |
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[b1e36a3] | 158 | # Create the name: <param>[<i>], e.g. "sld1" for parameter "sld[n]" |
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| 159 | param_name = replaceShellName(par.name, i+1) |
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[4d457df] | 160 | item1 = QtGui.QStandardItem(param_name) |
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| 161 | item1.setCheckable(True) |
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| 162 | # check for polydisp params |
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| 163 | if par.polydisperse: |
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| 164 | poly_item = QtGui.QStandardItem("Polydispersity") |
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| 165 | item1_1 = QtGui.QStandardItem("Distribution") |
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| 166 | # Find param in volume_params |
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| 167 | for p in parameters.form_volume_parameters: |
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| 168 | if p.name != par.name: |
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| 169 | continue |
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| 170 | item1_2 = QtGui.QStandardItem(str(p.default)) |
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| 171 | item1_3 = QtGui.QStandardItem(str(p.limits[0])) |
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| 172 | item1_4 = QtGui.QStandardItem(str(p.limits[1])) |
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| 173 | item1_5 = QtGui.QStandardItem(p.units) |
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| 174 | poly_item.appendRow([item1_1, item1_2, item1_3, item1_4, item1_5]) |
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| 175 | break |
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| 176 | item1.appendRow([poly_item]) |
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| 177 | |
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| 178 | item2 = QtGui.QStandardItem(str(par.default)) |
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| 179 | item3 = QtGui.QStandardItem(str(par.limits[0])) |
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| 180 | item4 = QtGui.QStandardItem(str(par.limits[1])) |
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| 181 | item5 = QtGui.QStandardItem(par.units) |
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| 182 | model.appendRow([item1, item2, item3, item4, item5]) |
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| 183 | |
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[6fd4e36] | 184 | def calculateChi2(reference_data, current_data): |
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| 185 | """ |
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| 186 | Calculate Chi2 value between two sets of data |
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| 187 | """ |
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| 188 | |
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| 189 | # WEIGHING INPUT |
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| 190 | #from sas.sasgui.perspectives.fitting.utils import get_weight |
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| 191 | #flag = self.get_weight_flag() |
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| 192 | #weight = get_weight(data=self.data, is2d=self._is_2D(), flag=flag) |
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| 193 | |
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| 194 | if reference_data == None: |
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| 195 | return chisqr |
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| 196 | |
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| 197 | # temporary default values for index and weight |
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| 198 | index = None |
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| 199 | weight = None |
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| 200 | |
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| 201 | # Get data: data I, theory I, and data dI in order |
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| 202 | if isinstance(reference_data, Data2D): |
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| 203 | if index == None: |
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| 204 | index = numpy.ones(len(current_data.data), dtype=bool) |
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| 205 | if weight != None: |
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| 206 | current_data.err_data = weight |
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| 207 | # get rid of zero error points |
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| 208 | index = index & (current_data.err_data != 0) |
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| 209 | index = index & (numpy.isfinite(current_data.data)) |
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| 210 | fn = current_data.data[index] |
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| 211 | gn = reference_data.data[index] |
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| 212 | en = current_data.err_data[index] |
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| 213 | else: |
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| 214 | # 1 d theory from model_thread is only in the range of index |
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| 215 | if index == None: |
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| 216 | index = numpy.ones(len(current_data.y), dtype=bool) |
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| 217 | if weight != None: |
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| 218 | current_data.dy = weight |
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| 219 | if current_data.dy == None or current_data.dy == []: |
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| 220 | dy = numpy.ones(len(current_data.y)) |
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| 221 | else: |
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| 222 | ## Set consistently w/AbstractFitengine: |
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| 223 | # But this should be corrected later. |
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| 224 | dy = deepcopy(current_data.dy) |
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| 225 | dy[dy == 0] = 1 |
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| 226 | fn = current_data.y[index] |
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| 227 | gn = reference_data.y |
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| 228 | en = dy[index] |
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| 229 | # Calculate the residual |
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| 230 | try: |
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| 231 | res = (fn - gn) / en |
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| 232 | except ValueError: |
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[180bd54] | 233 | #print "Chi2 calculations: Unmatched lengths %s, %s, %s" % (len(fn), len(gn), len(en)) |
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[0268aed] | 234 | return None |
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[6fd4e36] | 235 | |
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| 236 | residuals = res[numpy.isfinite(res)] |
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| 237 | chisqr = numpy.average(residuals * residuals) |
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| 238 | |
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| 239 | return chisqr |
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| 240 | |
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[0268aed] | 241 | def residualsData1D(reference_data, current_data): |
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| 242 | """ |
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[7d077d1] | 243 | Calculate the residuals for difference of two Data1D sets |
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[0268aed] | 244 | """ |
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| 245 | # temporary default values for index and weight |
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| 246 | index = None |
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| 247 | weight = None |
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| 248 | |
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| 249 | # 1d theory from model_thread is only in the range of index |
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[180bd54] | 250 | if current_data.dy is None or current_data.dy == []: |
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[0268aed] | 251 | dy = numpy.ones(len(current_data.y)) |
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| 252 | else: |
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[180bd54] | 253 | dy = weight if weight is not None else numpy.ones(len(current_data.y)) |
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[0268aed] | 254 | dy[dy == 0] = 1 |
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| 255 | fn = current_data.y[index][0] |
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| 256 | gn = reference_data.y |
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| 257 | en = dy[index][0] |
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| 258 | # build residuals |
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| 259 | residuals = Data1D() |
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[180bd54] | 260 | if len(fn) == len(gn): |
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[0268aed] | 261 | y = (fn - gn)/en |
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| 262 | residuals.y = -y |
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[180bd54] | 263 | else: |
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[0268aed] | 264 | y = (fn - gn[index][0]) / en |
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| 265 | residuals.y = y |
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[180bd54] | 266 | |
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| 267 | #try: |
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| 268 | # y = (fn - gn)/en |
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| 269 | # residuals.y = -y |
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| 270 | #except ValueError: |
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| 271 | # msg = "ResidualPlot Error: different number of data points in theory" |
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| 272 | # print msg |
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| 273 | # y = (fn - gn[index][0]) / en |
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| 274 | # residuals.y = y |
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[0268aed] | 275 | residuals.x = current_data.x[index][0] |
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| 276 | residuals.dy = numpy.ones(len(residuals.y)) |
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| 277 | residuals.dx = None |
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| 278 | residuals.dxl = None |
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| 279 | residuals.dxw = None |
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| 280 | residuals.ytransform = 'y' |
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| 281 | # For latter scale changes |
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| 282 | residuals.xaxis('\\rm{Q} ', 'A^{-1}') |
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| 283 | residuals.yaxis('\\rm{Residuals} ', 'normalized') |
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| 284 | |
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| 285 | return residuals |
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| 286 | |
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| 287 | def residualsData2D(reference_data, current_data): |
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| 288 | """ |
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[7d077d1] | 289 | Calculate the residuals for difference of two Data2D sets |
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[0268aed] | 290 | """ |
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| 291 | # temporary default values for index and weight |
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| 292 | index = None |
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| 293 | weight = None |
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| 294 | |
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| 295 | # build residuals |
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| 296 | residuals = Data2D() |
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| 297 | # Not for trunk the line below, instead use the line above |
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| 298 | current_data.clone_without_data(len(current_data.data), residuals) |
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| 299 | residuals.data = None |
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| 300 | fn = current_data.data |
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| 301 | gn = reference_data.data |
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[180bd54] | 302 | en = current_data.err_data if weight is None else weight |
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[0268aed] | 303 | residuals.data = (fn - gn) / en |
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| 304 | residuals.qx_data = current_data.qx_data |
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| 305 | residuals.qy_data = current_data.qy_data |
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| 306 | residuals.q_data = current_data.q_data |
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| 307 | residuals.err_data = numpy.ones(len(residuals.data)) |
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| 308 | residuals.xmin = min(residuals.qx_data) |
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| 309 | residuals.xmax = max(residuals.qx_data) |
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| 310 | residuals.ymin = min(residuals.qy_data) |
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| 311 | residuals.ymax = max(residuals.qy_data) |
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| 312 | residuals.q_data = current_data.q_data |
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| 313 | residuals.mask = current_data.mask |
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| 314 | residuals.scale = 'linear' |
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| 315 | # check the lengths |
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| 316 | if len(residuals.data) != len(residuals.q_data): |
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| 317 | return None |
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| 318 | return residuals |
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| 319 | |
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| 320 | def plotResiduals(reference_data, current_data): |
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| 321 | """ |
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| 322 | Create Data1D/Data2D with residuals, ready for plotting |
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| 323 | """ |
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| 324 | data_copy = deepcopy(current_data) |
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| 325 | # Get data: data I, theory I, and data dI in order |
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| 326 | method_name = current_data.__class__.__name__ |
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| 327 | residuals_dict = {"Data1D": residualsData1D, |
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| 328 | "Data2D": residualsData2D} |
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| 329 | |
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| 330 | residuals = residuals_dict[method_name](reference_data, data_copy) |
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| 331 | |
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| 332 | theory_name = str(current_data.name.split()[0]) |
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| 333 | residuals.name = "Residuals for " + str(theory_name) + "[" + \ |
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| 334 | str(reference_data.filename) + "]" |
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| 335 | residuals.title = residuals.name |
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[f182f93] | 336 | residuals.ytransform = 'y' |
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| 337 | |
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[0268aed] | 338 | # when 2 data have the same id override the 1 st plotted |
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| 339 | # include the last part if keeping charts for separate models is required |
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| 340 | residuals.id = "res" + str(reference_data.id) # + str(theory_name) |
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| 341 | # group_id specify on which panel to plot this data |
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| 342 | group_id = reference_data.group_id |
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| 343 | residuals.group_id = "res" + str(group_id) |
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| 344 | |
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| 345 | # Symbol |
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| 346 | residuals.symbol = 0 |
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| 347 | residuals.hide_error = False |
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| 348 | |
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| 349 | return residuals |
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| 350 | |
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| 351 | |
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[6fd4e36] | 352 | def binary_encode(i, digits): |
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| 353 | return [i >> d & 1 for d in xrange(digits)] |
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| 354 | |
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