forked from IPKM/nmreval
split ficitive cp and tnmh
This commit is contained in:
Dominik Demuth
parent
25f7ff5616
commit
9f6d4e0d0c
@ -14,9 +14,39 @@ from PyQt5 import QtCore, QtGui, QtWidgets
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class Ui_Dialog(object):
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def setupUi(self, Dialog):
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Dialog.setObjectName("Dialog")
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Dialog.resize(842, 683)
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Dialog.resize(1042, 683)
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self.gridLayout = QtWidgets.QGridLayout(Dialog)
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self.gridLayout.setObjectName("gridLayout")
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self.verticalLayout_2 = QtWidgets.QVBoxLayout()
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self.verticalLayout_2.setObjectName("verticalLayout_2")
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self.label = QtWidgets.QLabel(Dialog)
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sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Maximum)
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sizePolicy.setHorizontalStretch(0)
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sizePolicy.setVerticalStretch(0)
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sizePolicy.setHeightForWidth(self.label.sizePolicy().hasHeightForWidth())
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self.label.setSizePolicy(sizePolicy)
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self.label.setAlignment(QtCore.Qt.AlignLeading|QtCore.Qt.AlignLeft|QtCore.Qt.AlignTop)
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self.label.setObjectName("label")
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self.verticalLayout_2.addWidget(self.label)
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self.label_3 = QtWidgets.QLabel(Dialog)
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sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Maximum)
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sizePolicy.setHorizontalStretch(0)
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sizePolicy.setVerticalStretch(0)
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sizePolicy.setHeightForWidth(self.label_3.sizePolicy().hasHeightForWidth())
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self.label_3.setSizePolicy(sizePolicy)
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self.label_3.setText("")
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self.label_3.setObjectName("label_3")
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self.verticalLayout_2.addWidget(self.label_3)
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self.label_4 = QtWidgets.QLabel(Dialog)
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self.label_4.setObjectName("label_4")
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self.verticalLayout_2.addWidget(self.label_4)
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self.label_5 = QtWidgets.QLabel(Dialog)
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self.label_5.setText("")
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self.label_5.setObjectName("label_5")
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self.verticalLayout_2.addWidget(self.label_5)
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spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
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self.verticalLayout_2.addItem(spacerItem)
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self.gridLayout.addLayout(self.verticalLayout_2, 0, 3, 2, 1)
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self.graphicsView = PlotWidget(Dialog)
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sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
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sizePolicy.setHorizontalStretch(0)
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@ -28,20 +58,6 @@ class Ui_Dialog(object):
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self.graphicsView_2 = PlotWidget(Dialog)
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self.graphicsView_2.setObjectName("graphicsView_2")
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self.gridLayout.addWidget(self.graphicsView_2, 1, 2, 1, 1)
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self.buttonBox = QtWidgets.QDialogButtonBox(Dialog)
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self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
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self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
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self.buttonBox.setObjectName("buttonBox")
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self.gridLayout.addWidget(self.buttonBox, 3, 2, 1, 1)
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self.label = QtWidgets.QLabel(Dialog)
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sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
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sizePolicy.setHorizontalStretch(0)
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sizePolicy.setVerticalStretch(0)
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sizePolicy.setHeightForWidth(self.label.sizePolicy().hasHeightForWidth())
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self.label.setSizePolicy(sizePolicy)
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self.label.setAlignment(QtCore.Qt.AlignLeading|QtCore.Qt.AlignLeft|QtCore.Qt.AlignTop)
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self.label.setObjectName("label")
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self.gridLayout.addWidget(self.label, 2, 2, 1, 1)
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self.verticalLayout = QtWidgets.QVBoxLayout()
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self.verticalLayout.setObjectName("verticalLayout")
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self.listWidget = QtWidgets.QListWidget(Dialog)
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@ -76,6 +92,11 @@ class Ui_Dialog(object):
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self.pushButton_3.setObjectName("pushButton_3")
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self.verticalLayout.addWidget(self.pushButton_3)
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self.gridLayout.addLayout(self.verticalLayout, 0, 0, 3, 1)
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self.buttonBox = QtWidgets.QDialogButtonBox(Dialog)
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self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
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self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
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self.buttonBox.setObjectName("buttonBox")
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self.gridLayout.addWidget(self.buttonBox, 3, 2, 1, 2)
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self.retranslateUi(Dialog)
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self.buttonBox.accepted.connect(Dialog.accept) # type: ignore
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@ -85,7 +106,8 @@ class Ui_Dialog(object):
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def retranslateUi(self, Dialog):
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_translate = QtCore.QCoreApplication.translate
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Dialog.setWindowTitle(_translate("Dialog", "SImba, everything the light touches is our kingdom"))
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self.label.setText(_translate("Dialog", "sdff"))
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self.label.setText(_translate("Dialog", "<html><head/><body><p><span style=\" font-weight:600;\">Tg values:</span></p></body></html>"))
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self.label_4.setText(_translate("Dialog", "<html><head/><body><p><span style=\" font-weight:600;\">TNMH parameter:</span></p></body></html>"))
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self.pushButton.setText(_translate("Dialog", "Calculate Tg"))
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self.pushButton_2.setText(_translate("Dialog", "Fictive Cp"))
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self.label_2.setText(_translate("Dialog", "Tg for TNMH"))
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@ -1,6 +1,6 @@
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from itertools import cycle
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from numpy import array
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from numpy import array, nan
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from pyqtgraph import mkPen, mkBrush
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from nmreval.lib.colors import Tab10
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@ -22,6 +22,7 @@ class TgCalculator(QtWidgets.QDialog, Ui_Dialog):
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self._dsc = {}
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self._plots = {}
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self._tg_value = {}
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self._fit = {}
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self.limits = RegionItem(), RegionItem()
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for lim in self.limits:
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@ -43,6 +44,11 @@ class TgCalculator(QtWidgets.QDialog, Ui_Dialog):
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self.graphicsView.removeItem(val)
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self.graphicsView_2.removeItem(val)
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self._dsc = {}
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self._plots = {}
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self._tg_value = {}
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self._fit = {}
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def add_sets(self):
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min_x = 10_000_000
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max_x = -10_000_000
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@ -60,7 +66,7 @@ class TgCalculator(QtWidgets.QDialog, Ui_Dialog):
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item.setForeground(mkBrush(c.rgb()))
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self.listWidget.addItem(item)
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self._dsc[key] = data
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self._dsc[key] = (data, None)
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data_plot = PlotItem(x=data.x, y=data.y, pen=mkPen(c.rgb()))
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self.graphicsView.addItem(data_plot)
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@ -88,6 +94,7 @@ class TgCalculator(QtWidgets.QDialog, Ui_Dialog):
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self.graphicsView_2.addItem(tnmh_fit)
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self._plots[key] = (data_plot, tg_plot, glass, liquid, tangent, fictive_cp, tnmh_fit)
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self._tg_value[key] = {'onset': (nan, nan), 'mid': (nan, nan), 'end': (nan, nan), 'inflection': (nan, nan), 'fictive': (nan, nan)}
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if self._limitless:
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dist = max_x - min_x
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@ -108,22 +115,27 @@ class TgCalculator(QtWidgets.QDialog, Ui_Dialog):
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key = item.data(QtCore.Qt.UserRole)
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plot = self._plots[key]
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data = self._dsc[key]
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data, _ = self._dsc[key]
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tg_results, glass, liquid, tangent = data.glass_transition(*baselines)
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for i, line in enumerate((glass, liquid, tangent)):
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plot[i+2].setData(x=line[:, 0], y=line[:, 1])
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plot[1].setData(array(list(tg_results.values())))
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self._tg_value[key] = tg_results
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self._tg_value[key].update(tg_results)
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plot[1].setData(array(list(self._tg_value[key].values())))
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def show_tg_values(self, item):
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values = self._tg_value.get(item.data(QtCore.Qt.UserRole))
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if values is not None:
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label = '\n'.join((f'{name.capitalize()}: {pos[0]:.2f} K' for name, pos in values.items()))
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self.label.setText(label)
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self.label_3.setText(label)
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fit = self._fit.get(item.data(QtCore.Qt.UserRole))
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if fit is not None:
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self.label_5.setText(fit._parameter_string())
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@QtCore.pyqtSlot(QtWidgets.QListWidgetItem, name='on_listWidget_itemChanged')
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def change_visibility(self, item: QtWidgets.QListWidgetItem):
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@ -145,18 +157,37 @@ class TgCalculator(QtWidgets.QDialog, Ui_Dialog):
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key = item.data(QtCore.Qt.UserRole)
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plot = self._plots[key]
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data = self._dsc[key]
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data, _ = self._dsc[key]
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cp, tg = data.get_fictive_cp(*baselines)
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plot[5].setData(cp.x, cp.y)
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self._dsc[key] = (data, cp)
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self._tg_value[key]['fictive'] = (tg, 0)
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plot[1].setData(array(list(self._tg_value[key].values())))
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res = cp.calculate_tnmh([60, 0.5, 1, 2e5], *baselines, return_fictive=False)
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print(res.pprint())
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@QtCore.pyqtSlot(name='on_pushButton_3_clicked')
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def make_tnmh(self):
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baselines = tuple(lim.getRegion() for lim in self.limits)
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if baselines[0][0] > baselines[1][0]:
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baselines = baselines[1], baselines[0]
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for idx in range(self.listWidget.count()):
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item = self.listWidget.item(idx)
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if item.checkState() == QtCore.Qt.Unchecked:
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continue
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key = item.data(QtCore.Qt.UserRole)
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plot = self._plots[key]
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_, data = self._dsc[key]
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if data is None:
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continue
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res = data.calculate_tnmh([60, 0.5, 1, 2e5], *baselines, return_fictive=False)
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self._fit[key] = res
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plot[-1].setData(res.x, res.y)
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def close(self) -> bool:
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@ -6,7 +6,7 @@
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<rect>
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<x>0</x>
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<y>0</y>
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<width>842</width>
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<width>1042</width>
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<height>683</height>
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</rect>
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</property>
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@ -14,6 +14,66 @@
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<string>SImba, everything the light touches is our kingdom</string>
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</property>
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<layout class="QGridLayout" name="gridLayout">
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<item row="0" column="3" rowspan="2">
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<layout class="QVBoxLayout" name="verticalLayout_2">
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<item>
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<widget class="QLabel" name="label">
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<property name="sizePolicy">
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<sizepolicy hsizetype="Preferred" vsizetype="Maximum">
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<horstretch>0</horstretch>
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<verstretch>0</verstretch>
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</sizepolicy>
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</property>
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<property name="text">
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<string><html><head/><body><p><span style=" font-weight:600;">Tg values:</span></p></body></html></string>
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</property>
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<property name="alignment">
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<set>Qt::AlignLeading|Qt::AlignLeft|Qt::AlignTop</set>
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</property>
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</widget>
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</item>
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<item>
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<widget class="QLabel" name="label_3">
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<property name="sizePolicy">
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<sizepolicy hsizetype="Preferred" vsizetype="Maximum">
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<horstretch>0</horstretch>
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<verstretch>0</verstretch>
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</sizepolicy>
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</property>
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<property name="text">
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<string/>
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</property>
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</widget>
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</item>
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<item>
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<widget class="QLabel" name="label_4">
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<property name="text">
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<string><html><head/><body><p><span style=" font-weight:600;">TNMH parameter:</span></p></body></html></string>
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</property>
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</widget>
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</item>
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<item>
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<widget class="QLabel" name="label_5">
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<property name="text">
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<string/>
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</property>
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</widget>
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</item>
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<item>
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<spacer name="verticalSpacer">
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<property name="orientation">
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<enum>Qt::Vertical</enum>
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</property>
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<property name="sizeHint" stdset="0">
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<size>
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<width>20</width>
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<height>40</height>
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</size>
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</property>
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</spacer>
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</item>
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</layout>
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</item>
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<item row="0" column="2">
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<widget class="PlotWidget" name="graphicsView">
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<property name="sizePolicy">
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@ -27,32 +87,6 @@
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<item row="1" column="2">
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<widget class="PlotWidget" name="graphicsView_2"/>
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</item>
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<item row="3" column="2">
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<widget class="QDialogButtonBox" name="buttonBox">
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<property name="orientation">
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<enum>Qt::Horizontal</enum>
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</property>
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<property name="standardButtons">
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<set>QDialogButtonBox::Cancel|QDialogButtonBox::Ok</set>
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</property>
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</widget>
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</item>
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<item row="2" column="2">
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<widget class="QLabel" name="label">
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<property name="sizePolicy">
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<sizepolicy hsizetype="MinimumExpanding" vsizetype="Preferred">
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<horstretch>0</horstretch>
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<verstretch>0</verstretch>
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</sizepolicy>
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</property>
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<property name="text">
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<string>sdff</string>
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</property>
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<property name="alignment">
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<set>Qt::AlignLeading|Qt::AlignLeft|Qt::AlignTop</set>
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</property>
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</widget>
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</item>
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<item row="0" column="0" rowspan="3">
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<layout class="QVBoxLayout" name="verticalLayout">
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<item>
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@ -128,6 +162,16 @@
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</item>
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</layout>
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</item>
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<item row="3" column="2" colspan="2">
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<widget class="QDialogButtonBox" name="buttonBox">
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<property name="orientation">
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<enum>Qt::Horizontal</enum>
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</property>
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<property name="standardButtons">
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<set>QDialogButtonBox::Cancel|QDialogButtonBox::Ok</set>
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</property>
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</widget>
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</item>
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</layout>
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</widget>
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<customwidgets>
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