Merge branch 'master' into 234-value-tooltip
This commit is contained in:
commit
c81450843e
@ -365,6 +365,9 @@ class Ui_BaseWindow(object):
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self.actionBinning.setObjectName("actionBinning")
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self.actionTNMH = QtWidgets.QAction(BaseWindow)
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self.actionTNMH.setObjectName("actionTNMH")
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self.actionExclude_region = QtWidgets.QAction(BaseWindow)
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self.actionExclude_region.setCheckable(True)
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self.actionExclude_region.setObjectName("actionExclude_region")
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self.menuSave.addAction(self.actionSave)
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self.menuSave.addAction(self.actionExportGraphic)
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self.menuSave.addAction(self.action_save_fit_parameter)
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@ -419,6 +422,7 @@ class Ui_BaseWindow(object):
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self.menuLimits.addAction(self.action_no_range)
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self.menuLimits.addAction(self.action_x_range)
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self.menuLimits.addAction(self.action_custom_range)
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self.menuLimits.addAction(self.actionExclude_region)
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self.menuFit.addAction(self.action_FitWidget)
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self.menuFit.addSeparator()
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self.menuFit.addAction(self.action_create_fit_function)
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@ -631,6 +635,7 @@ class Ui_BaseWindow(object):
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self.actionTNMH_model.setText(_translate("BaseWindow", "Tg , Hodge, TNMH,,,"))
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self.actionBinning.setText(_translate("BaseWindow", "Binning..."))
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self.actionTNMH.setText(_translate("BaseWindow", "TNMH..."))
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self.actionExclude_region.setText(_translate("BaseWindow", "Exclude region"))
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from ..data.datawidget.datawidget import DataWidget
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from ..data.integral_widget import IntegralWidget
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from ..data.point_select import PointSelectWidget
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@ -136,8 +136,8 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
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max_x = max(max_x, data.x.max())
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item = QtWidgets.QListWidgetItem(name)
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item.setCheckState(QtCore.Qt.Checked)
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item.setData(QtCore.Qt.UserRole, key)
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item.setCheckState(QtCore.Qt.CheckState.Checked)
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item.setData(QtCore.Qt.ItemDataRole.UserRole, key)
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item.setForeground(mkBrush(c.rgb()))
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self.listWidget.addItem(item)
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@ -191,10 +191,10 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
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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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if item.checkState() == QtCore.Qt.CheckState.Unchecked:
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continue
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key = item.data(QtCore.Qt.UserRole)
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key = item.data(QtCore.Qt.ItemDataRole.UserRole)
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plot = self._plots[key]
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data, _ = self._dsc[key]
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@ -214,7 +214,7 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
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item = self.listWidget.item(idx)
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tree_item = QtWidgets.QTreeWidgetItem([item.text()])
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values = self._tg_value.get(item.data(QtCore.Qt.UserRole))
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values = self._tg_value.get(item.data(QtCore.Qt.ItemDataRole.UserRole))
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if values is not None:
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for name, pos in values.items():
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@ -223,7 +223,7 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
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self.tg_tree.addTopLevelItem(tree_item)
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key = item.data(QtCore.Qt.UserRole)
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key = item.data(QtCore.Qt.ItemDataRole.UserRole)
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plot = self._plots[key]
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data, _ = self._dsc[key]
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@ -251,7 +251,7 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
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@QtCore.pyqtSlot(QtWidgets.QListWidgetItem)
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def change_visibility(self, item: QtWidgets.QListWidgetItem):
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is_checked = bool(item.checkState())
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plot = self._plots[item.data(QtCore.Qt.UserRole)]
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plot = self._plots[item.data(QtCore.Qt.ItemDataRole.UserRole)]
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for val in plot:
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val.setVisible(is_checked)
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@ -275,10 +275,10 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
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self.tnmh_tree.clear()
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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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if item.checkState() == QtCore.Qt.CheckState.Unchecked:
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continue
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key = item.data(QtCore.Qt.UserRole)
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key = item.data(QtCore.Qt.ItemDataRole.UserRole)
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data = self.get_fictive(key, baselines)
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@ -292,7 +292,7 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
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item = self.listWidget.item(idx)
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tree_item = QtWidgets.QTreeWidgetItem([item.text()])
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values = self._fit.get(item.data(QtCore.Qt.UserRole))
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values = self._fit.get(item.data(QtCore.Qt.ItemDataRole.UserRole))
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if values is not None:
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child_item = QtWidgets.QTreeWidgetItem([values.parameter_string()])
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@ -305,10 +305,10 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
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ret_dic = {}
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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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if item.checkState() == QtCore.Qt.CheckState.Unchecked:
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continue
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key = item.data(QtCore.Qt.UserRole)
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key = item.data(QtCore.Qt.ItemDataRole.UserRole)
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cp = None
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if self.fictive_export_check.isChecked():
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@ -332,10 +332,10 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
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m = []
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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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if item.checkState() == QtCore.Qt.CheckState.Unchecked:
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continue
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key = item.data(QtCore.Qt.UserRole)
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key = item.data(QtCore.Qt.ItemDataRole.UserRole)
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data, _ = self._dsc[key]
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try:
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tg_value = self._tg_value[key][tg_type][0]
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@ -58,7 +58,8 @@ class FitToolbar(QtWidgets.QToolBar):
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@QtCore.pyqtSlot(QtWidgets.QAction)
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def change_limit_type(self, action: QtWidgets.QAction):
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is_custom = (action.text() == 'Custom')
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is_custom = (action.text() in ['Custom', 'Exclude region'])
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print(is_custom)
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for w in [self.label, self.label2, self.lineedit, self.lineedit2]:
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w.setEnabled(is_custom)
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@ -93,5 +94,6 @@ class FitToolbar(QtWidgets.QToolBar):
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return {
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'None': 'none',
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'Visible x range': 'x',
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'Custom': self.region.getRegion(),
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'Custom': ('in', self.region.getRegion()),
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'Exclude region': ('out', self.region.getRegion()),
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}[action_text]
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@ -264,11 +264,16 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
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except TypeError:
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return
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if self.cp_checkBox.isChecked() and self.references:
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y_label = 'cp'
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else:
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y_label = 'q'
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rate, mode = self.current_run
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new_val = DSC(sample_data[0], sample_data[1], value=rate, name=f'{self.fname.stem} {rate} ({mode})')
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new_val = DSC(sample_data[0], sample_data[1], value=rate, name=f'{self.fname.stem} {rate}K-min ({mode}, {y_label})')
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if filesave:
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new_val.savetxt(self.fname.with_name(f'{self.fname.stem} {rate}K-min {mode}.dat'.replace(' ', '_')))
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new_val.savetxt(self.fname.with_name(f'{self.fname.stem}_{rate}K-min_{y_label}{mode}.dat'.replace(' ', '_')))
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close_after = False
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else:
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self.data_read.emit([new_val])
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@ -888,7 +888,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
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self.fit_dialog.load(self.management.active_sets)
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for item in self.fit_dialog.preview_lines:
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self.current_graph_widget.add_external(item)
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if self.action_custom_range.isChecked():
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if self.action_custom_range.isChecked() or self.actionExclude_region.isChecked():
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self.current_graph_widget.add_external(self.fit_toolbar.region)
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block_window = True
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@ -904,7 +904,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
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if self.current_graph_widget is None:
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return
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if action == self.action_custom_range and self.fit_dialog.isVisible():
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if action in [self.action_custom_range, self.actionExclude_region] and self.fit_dialog.isVisible():
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self.current_graph_widget.add_external(self.fit_toolbar.region)
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else:
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self.current_graph_widget.remove_external(self.fit_toolbar.region)
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@ -511,13 +511,16 @@ class UpperManagement(QtCore.QObject):
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_x = data_i.x
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# options for fit limits 'none', 'x', ('in', custom region), ('out', excluded region)
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if fit_limits == 'none':
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inside = slice(None)
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elif fit_limits == 'x':
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x_lim, _ = self.graphs[self.current_graph].ranges
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inside = np.where((_x >= x_lim[0]) & (_x <= x_lim[1]))
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elif fit_limits[0] == 'in':
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inside = np.where((_x >= fit_limits[1][0]) & (_x <= fit_limits[1][1]))
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else:
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inside = np.where((_x >= fit_limits[0]) & (_x <= fit_limits[1]))
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inside = np.where((_x < fit_limits[1][0]) | (_x > fit_limits[1][1]))
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try:
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if isinstance(we, str):
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@ -11,7 +11,8 @@ try:
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from scipy.integrate import simpson
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except ImportError:
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from scipy.integrate import simps as simpson
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from scipy.interpolate import interp1d
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from scipy.interpolate import CubicSpline
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ReferenceValue = namedtuple('Reference', ['name', 'transitions'])
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Cyclohexane = ReferenceValue('Cyclohexane', [(-87.06+273.15, 79.58), (6.54+273.15, None)])
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@ -38,7 +39,7 @@ class DSCSample:
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def read_file(self, fname: str | Path) -> None:
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fname = Path(fname)
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# file contains weird deg C character in stupiod ISO encoding
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# file contains weird deg C character in stupid ISO encoding
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with fname.open('r', encoding='iso-8859-15') as f:
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ii = 1
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for line in f:
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@ -144,9 +145,12 @@ class DSCCalibrator:
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self.reference = []
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self.ref_list = []
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def set_measurement(self,
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fname: str | Path | DSCSample, mode: str = 'sample',
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reference: ReferenceValue = Cyclohexane):
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def set_measurement(
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self: DSCCalibrator,
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fname: str | Path | DSCSample,
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mode: str = 'sample',
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reference: ReferenceValue = Cyclohexane
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):
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if mode not in ['sample', 'empty', 'reference']:
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raise ValueError(f'Unknown mode {mode}, not "sample", "empty", "reference"')
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if mode == 'reference' and not isinstance(reference, ReferenceValue):
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@ -266,7 +270,12 @@ class DSCCalibrator:
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return sol
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def get_data(self, idx: int, slope: str = 'iso', limits: tuple[float, float] = None):
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def get_data(
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self: DSCCalibrator,
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idx: int,
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slope: str = 'iso',
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limits: tuple[float, float] = None
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) -> tuple[np.ndarray, np.ndarray, np.ndarray,np.ndarray | None, np.ndarray]:
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if self.sample.steps[idx][0] == 'i':
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raise ValueError('baseline correction is not implemented for isotherms')
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@ -292,7 +301,7 @@ class DSCCalibrator:
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empty_y = empty_data[1]
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if self.sample.length(idx) != self.empty.length(idx_empty):
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with np.errstate(all='ignore'):
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empty_y = interp1d(empty_data[2]-empty_data[2, 0], empty_data[1], fill_value='extrapolate')(sample_data[2, 0])
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empty_y = CubicSpline(empty_data[2]-empty_data[2, 0], empty_data[1], extrapolate=True)(sample_data[2] - sample_data[2, 0])
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sample_data[1] -= empty_y
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drift_value = sample_data.copy()[(2, 1), :]
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@ -346,9 +355,10 @@ class DSCCalibrator:
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offset = region[0, 0]
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sample_data[1] -= m * (sample_data[2] - region[1, 0]) + offset
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line = np.array([[sample_data[2, 0], sample_data[2, -1]],
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[m * (sample_data[2, 0] - region[1, 0]) + offset,
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m * (sample_data[2, -1] - region[1, 0]) + offset]])
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line = np.array([
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[sample_data[2, 0], sample_data[2, -1]],
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[m * (sample_data[2, 0] - region[1, 0]) + offset, m * (sample_data[2, -1] - region[1, 0]) + offset]
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])
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else:
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line = np.array([[sample_data[2, 0], sample_data[2, -1]], [0, 0]])
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@ -247,6 +247,7 @@
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<addaction name="action_no_range"/>
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<addaction name="action_x_range"/>
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<addaction name="action_custom_range"/>
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<addaction name="actionExclude_region"/>
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</widget>
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<addaction name="action_FitWidget"/>
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<addaction name="separator"/>
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@ -1021,6 +1022,14 @@
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<string>TNMH...</string>
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</property>
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</action>
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<action name="actionExclude_region">
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<property name="checkable">
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<bool>true</bool>
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</property>
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<property name="text">
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<string>Exclude region</string>
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</property>
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</action>
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</widget>
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<customwidgets>
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<customwidget>
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