.gitea/ISSUE_TEMPLATE/BUG_TEMPLATE.yml

@@ -17,7 +17,7 @@ body:
       description: For which version have you observed this behavior?
       placeholder: You find the program version in "Help/About"
     validations:
-      required: true
+      required: false
   - type: textarea
     attributes:
       label: Expected behavior

src/gui_qt/_py/basewindow.py

@@ -365,6 +365,9 @@ class Ui_BaseWindow(object):
         self.actionBinning.setObjectName("actionBinning")
         self.actionTNMH = QtWidgets.QAction(BaseWindow)
         self.actionTNMH.setObjectName("actionTNMH")
+        self.actionExclude_region = QtWidgets.QAction(BaseWindow)
+        self.actionExclude_region.setCheckable(True)
+        self.actionExclude_region.setObjectName("actionExclude_region")
         self.menuSave.addAction(self.actionSave)
         self.menuSave.addAction(self.actionExportGraphic)
         self.menuSave.addAction(self.action_save_fit_parameter)
@@ -419,6 +422,7 @@ class Ui_BaseWindow(object):
         self.menuLimits.addAction(self.action_no_range)
         self.menuLimits.addAction(self.action_x_range)
         self.menuLimits.addAction(self.action_custom_range)
+        self.menuLimits.addAction(self.actionExclude_region)
         self.menuFit.addAction(self.action_FitWidget)
         self.menuFit.addSeparator()
         self.menuFit.addAction(self.action_create_fit_function)
@@ -631,6 +635,7 @@ class Ui_BaseWindow(object):
         self.actionTNMH_model.setText(_translate("BaseWindow", "Tg , Hodge, TNMH,,,"))
         self.actionBinning.setText(_translate("BaseWindow", "Binning..."))
         self.actionTNMH.setText(_translate("BaseWindow", "TNMH..."))
+        self.actionExclude_region.setText(_translate("BaseWindow", "Exclude region"))
 from ..data.datawidget.datawidget import DataWidget
 from ..data.integral_widget import IntegralWidget
 from ..data.point_select import PointSelectWidget

src/gui_qt/_py/fitresult.py

@@ -1,6 +1,6 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/fitresult.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/fitresult.ui'
 #
 # Created by: PyQt5 UI code generator 5.15.10
 #
@@ -157,67 +157,91 @@ class Ui_Dialog(object):
         self.gridLayout_2.setContentsMargins(3, 3, 3, 3)
         self.gridLayout_2.setSpacing(3)
         self.gridLayout_2.setObjectName("gridLayout_2")
-        self.extrapolate_box = QtWidgets.QCheckBox(self.groupBox)
-        self.extrapolate_box.setObjectName("extrapolate_box")
-        self.gridLayout_2.addWidget(self.extrapolate_box, 1, 0, 1, 1)
-        self.parameter_checkbox = QtWidgets.QCheckBox(self.groupBox)
-        self.parameter_checkbox.setObjectName("parameter_checkbox")
-        self.gridLayout_2.addWidget(self.parameter_checkbox, 0, 5, 1, 1)
         self.graph_comboBox = QtWidgets.QComboBox(self.groupBox)
         self.graph_comboBox.setEnabled(False)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.graph_comboBox.sizePolicy().hasHeightForWidth())
         self.graph_comboBox.setSizePolicy(sizePolicy)
         self.graph_comboBox.setObjectName("graph_comboBox")
-        self.gridLayout_2.addWidget(self.graph_comboBox, 1, 6, 1, 1)
+        self.gridLayout_2.addWidget(self.graph_comboBox, 1, 7, 1, 1)
-        self.graph_checkBox = QtWidgets.QCheckBox(self.groupBox)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.graph_checkBox.sizePolicy().hasHeightForWidth())
-        self.graph_checkBox.setSizePolicy(sizePolicy)
-        self.graph_checkBox.setChecked(True)
-        self.graph_checkBox.setObjectName("graph_checkBox")
-        self.gridLayout_2.addWidget(self.graph_checkBox, 1, 5, 1, 1)
         self.minx_line = QtWidgets.QLineEdit(self.groupBox)
         self.minx_line.setEnabled(False)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.minx_line.sizePolicy().hasHeightForWidth())
         self.minx_line.setSizePolicy(sizePolicy)
         self.minx_line.setObjectName("minx_line")
         self.gridLayout_2.addWidget(self.minx_line, 1, 1, 1, 1)
-        self.line_2 = QtWidgets.QFrame(self.groupBox)
+        self.extrapolate_box = QtWidgets.QCheckBox(self.groupBox)
-        self.line_2.setFrameShape(QtWidgets.QFrame.VLine)
+        self.extrapolate_box.setObjectName("extrapolate_box")
-        self.line_2.setFrameShadow(QtWidgets.QFrame.Sunken)
+        self.gridLayout_2.addWidget(self.extrapolate_box, 1, 0, 1, 1)
-        self.line_2.setObjectName("line_2")
+        self.numx_line = QtWidgets.QLineEdit(self.groupBox)
-        self.gridLayout_2.addWidget(self.line_2, 0, 4, 2, 1)
+        self.numx_line.setEnabled(False)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.numx_line.sizePolicy().hasHeightForWidth())
+        self.numx_line.setSizePolicy(sizePolicy)
+        self.numx_line.setObjectName("numx_line")
+        self.gridLayout_2.addWidget(self.numx_line, 1, 3, 1, 1)
+        self.graph_checkBox = QtWidgets.QCheckBox(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.graph_checkBox.sizePolicy().hasHeightForWidth())
+        self.graph_checkBox.setSizePolicy(sizePolicy)
+        self.graph_checkBox.setChecked(True)
+        self.graph_checkBox.setObjectName("graph_checkBox")
+        self.gridLayout_2.addWidget(self.graph_checkBox, 1, 6, 1, 1)
         self.maxx_line = QtWidgets.QLineEdit(self.groupBox)
         self.maxx_line.setEnabled(False)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.maxx_line.sizePolicy().hasHeightForWidth())
         self.maxx_line.setSizePolicy(sizePolicy)
         self.maxx_line.setObjectName("maxx_line")
         self.gridLayout_2.addWidget(self.maxx_line, 1, 2, 1, 1)
-        self.numx_line = QtWidgets.QLineEdit(self.groupBox)
+        self.line_2 = QtWidgets.QFrame(self.groupBox)
-        self.numx_line.setEnabled(False)
+        self.line_2.setFrameShape(QtWidgets.QFrame.VLine)
-        self.numx_line.setObjectName("numx_line")
+        self.line_2.setFrameShadow(QtWidgets.QFrame.Sunken)
-        self.gridLayout_2.addWidget(self.numx_line, 1, 3, 1, 1)
+        self.line_2.setObjectName("line_2")
+        self.gridLayout_2.addWidget(self.line_2, 0, 5, 2, 1)
+        self.newx_log_checkbox = QtWidgets.QCheckBox(self.groupBox)
+        self.newx_log_checkbox.setEnabled(False)
+        self.newx_log_checkbox.setObjectName("newx_log_checkbox")
+        self.gridLayout_2.addWidget(self.newx_log_checkbox, 1, 4, 1, 1)
         self.horizontalLayout = QtWidgets.QHBoxLayout()
         self.horizontalLayout.setObjectName("horizontalLayout")
         self.curve_checkbox = QtWidgets.QCheckBox(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.curve_checkbox.sizePolicy().hasHeightForWidth())
+        self.curve_checkbox.setSizePolicy(sizePolicy)
         self.curve_checkbox.setChecked(True)
         self.curve_checkbox.setObjectName("curve_checkbox")
         self.horizontalLayout.addWidget(self.curve_checkbox)
         self.partial_checkBox = QtWidgets.QCheckBox(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.partial_checkBox.sizePolicy().hasHeightForWidth())
+        self.partial_checkBox.setSizePolicy(sizePolicy)
         self.partial_checkBox.setObjectName("partial_checkBox")
         self.horizontalLayout.addWidget(self.partial_checkBox)
-        self.gridLayout_2.addLayout(self.horizontalLayout, 0, 0, 1, 4)
+        self.gridLayout_2.addLayout(self.horizontalLayout, 0, 0, 1, 5)
+        self.parameter_checkbox = QtWidgets.QCheckBox(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.parameter_checkbox.sizePolicy().hasHeightForWidth())
+        self.parameter_checkbox.setSizePolicy(sizePolicy)
+        self.parameter_checkbox.setObjectName("parameter_checkbox")
+        self.gridLayout_2.addWidget(self.parameter_checkbox, 0, 6, 1, 2)
         self.gridLayout.addWidget(self.groupBox, 7, 0, 1, 2)
         self.buttonBox = QtWidgets.QDialogButtonBox(Dialog)
         self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok|QtWidgets.QDialogButtonBox.Retry)
@@ -253,16 +277,17 @@ class Ui_Dialog(object):
         self.del_prev_checkBox.setText(_translate("Dialog", "Delete previous fits of this set"))
         self.reject_fit_checkBox.setText(_translate("Dialog", "Reject this fit"))
         self.groupBox.setTitle(_translate("Dialog", "Output"))
-        self.extrapolate_box.setToolTip(_translate("Dialog", "Extrapolates only main function"))
-        self.extrapolate_box.setText(_translate("Dialog", "Extrapolate curves"))
-        self.parameter_checkbox.setText(_translate("Dialog", "Plot parameter"))
-        self.graph_checkBox.setText(_translate("Dialog", "New graph for parameter"))
         self.minx_line.setToolTip(_translate("Dialog", "Leave empty to start at lowest point"))
         self.minx_line.setPlaceholderText(_translate("Dialog", "min x"))
+        self.extrapolate_box.setToolTip(_translate("Dialog", "Extrapolates only main function"))
+        self.extrapolate_box.setText(_translate("Dialog", "Extrapolate curves"))
+        self.numx_line.setPlaceholderText(_translate("Dialog", "# pts"))
+        self.graph_checkBox.setText(_translate("Dialog", "New graph for parameter"))
         self.maxx_line.setToolTip(_translate("Dialog", "Leave empty to start at highest point"))
         self.maxx_line.setPlaceholderText(_translate("Dialog", "max x"))
-        self.numx_line.setPlaceholderText(_translate("Dialog", "# pts"))
+        self.newx_log_checkbox.setText(_translate("Dialog", "log-spaced?"))
         self.curve_checkbox.setText(_translate("Dialog", "Plot fit curve"))
         self.partial_checkBox.setText(_translate("Dialog", "Plot partial functions"))
+        self.parameter_checkbox.setText(_translate("Dialog", "Plot parameter"))
 from ..lib.forms import ElideComboBox
 from pyqtgraph import GraphicsLayoutWidget

src/gui_qt/data/datawidget/datawidget.py

@@ -49,11 +49,16 @@ class DataTree(QtWidgets.QTreeWidget):
 
     def add_graph(self, idd: str, name: str):
         item = QtWidgets.QTreeWidgetItem()
-        item.setFlags(QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsDropEnabled | QtCore.Qt.ItemIsEditable |
+        item.setFlags(
-                      QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsUserCheckable)
+            QtCore.Qt.ItemFlag.ItemIsSelectable |
+            QtCore.Qt.ItemFlag.ItemIsDropEnabled |
+            QtCore.Qt.ItemFlag.ItemIsEditable |
+            QtCore.Qt.ItemFlag.ItemIsEnabled |
+            QtCore.Qt.ItemFlag.ItemIsUserCheckable
+        )
         item.setText(0, name)
-        item.setData(0, QtCore.Qt.UserRole, idd)
+        item.setData(0, QtCore.Qt.ItemDataRole.UserRole, idd)
-        item.setCheckState(0, QtCore.Qt.Checked)
+        item.setCheckState(0, QtCore.Qt.CheckState.Checked)
 
         self.addTopLevelItem(item)
         self._checked_graphs.add(idd)
@@ -67,14 +72,19 @@ class DataTree(QtWidgets.QTreeWidget):
 
         for row in range(self.invisibleRootItem().childCount()):
             graph = self.invisibleRootItem().child(row)
-            if graph.data(0, QtCore.Qt.UserRole) == gid:
+            if graph.data(0, QtCore.Qt.ItemDataRole.UserRole) == gid:
                 for (idd, name, value) in items:
                     item = QtWidgets.QTreeWidgetItem([name])
                     item.setToolTip(0, f'Value: {value}')
-                    item.setData(0, QtCore.Qt.UserRole, idd)
+                    item.setData(0, QtCore.Qt.ItemDataRole.UserRole, idd)
-                    item.setCheckState(0, QtCore.Qt.Checked)
+                    item.setCheckState(0, QtCore.Qt.CheckState.Checked)
-                    item.setFlags(QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsDragEnabled | QtCore.Qt.ItemIsEditable |
+                    item.setFlags(
-                                  QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsUserCheckable)
+                        QtCore.Qt.ItemFlag.ItemIsSelectable |
+                        QtCore.Qt.ItemFlag.ItemIsDragEnabled |
+                        QtCore.Qt.ItemFlag.ItemIsEditable |
+                        QtCore.Qt.ItemFlag.ItemIsEnabled |
+                        QtCore.Qt.ItemFlag.ItemIsUserCheckable
+                    )
                     graph.addChild(item)
                     self._checked_sets.add(idd)
 
@@ -85,8 +95,8 @@ class DataTree(QtWidgets.QTreeWidget):
 
     @QtCore.pyqtSlot(QtWidgets.QTreeWidgetItem)
     def data_change(self, item: QtWidgets.QTreeWidgetItem, emit: bool = True) -> tuple[set, set]:
-        idd = item.data(0, QtCore.Qt.UserRole)
+        idd = item.data(0, QtCore.Qt.ItemDataRole.UserRole)
-        is_selected = item.checkState(0) == QtCore.Qt.Checked
+        is_selected = item.checkState(0) == QtCore.Qt.CheckState.Checked
         to_be_hidden = set()
         to_be_shown = set()
 
@@ -104,9 +114,9 @@ class DataTree(QtWidgets.QTreeWidget):
                     self.blockSignals(True)
                     for i in range(item.childCount()):
                         child = item.child(i)
-                        child.setCheckState(0, QtCore.Qt.Checked)
+                        child.setCheckState(0, QtCore.Qt.CheckState.Checked)
-                        to_be_shown.add(child.data(0, QtCore.Qt.UserRole))
+                        to_be_shown.add(child.data(0, QtCore.Qt.ItemDataRole.UserRole))
-                        self._checked_sets.add(child.data(0, QtCore.Qt.UserRole))
+                        self._checked_sets.add(child.data(0, QtCore.Qt.ItemDataRole.UserRole))
                     self.blockSignals(False)
 
                 # check state change to unchecked
@@ -115,10 +125,10 @@ class DataTree(QtWidgets.QTreeWidget):
                     self.blockSignals(True)
                     for i in range(item.childCount()):
                         child = item.child(i)
-                        child.setCheckState(0, QtCore.Qt.Unchecked)
+                        child.setCheckState(0, QtCore.Qt.CheckState.Unchecked)
-                        to_be_hidden.add(child.data(0, QtCore.Qt.UserRole))
+                        to_be_hidden.add(child.data(0, QtCore.Qt.ItemDataRole.UserRole))
                         try:
-                            self._checked_sets.remove(child.data(0, QtCore.Qt.UserRole))
+                            self._checked_sets.remove(child.data(0, QtCore.Qt.ItemDataRole.UserRole))
                         except KeyError:
                             pass
                     self.blockSignals(False)
@@ -153,7 +163,7 @@ class DataTree(QtWidgets.QTreeWidget):
     @QtCore.pyqtSlot(QtWidgets.QTreeWidgetItem)
     def new_selection(self, item: QtWidgets.QTreeWidgetItem):
         if item.parent() is None:
-            self.management.select_window(item.data(0, QtCore.Qt.UserRole))
+            self.management.select_window(item.data(0, QtCore.Qt.ItemDataRole.UserRole))
 
     def dropEvent(self, evt: QtGui.QDropEvent):
         dropped_index = self.indexAt(evt.pos())
@@ -179,7 +189,7 @@ class DataTree(QtWidgets.QTreeWidget):
 
             from_parent.removeChild(it)
             tobemoved.append(it)
-            take_from.append(from_parent.data(0, QtCore.Qt.UserRole))
+            take_from.append(from_parent.data(0, QtCore.Qt.ItemDataRole.UserRole))
 
         pos = QtCore.QModelIndex(persistent_drop)
         if self.dropIndicatorPosition() == QtWidgets.QAbstractItemView.BelowItem:
@@ -191,8 +201,8 @@ class DataTree(QtWidgets.QTreeWidget):
         else:
             to_parent.insertChildren(row, tobemoved)
 
-        self.management.move_sets([it.data(0, QtCore.Qt.UserRole) for it in tobemoved],
+        self.management.move_sets([it.data(0, QtCore.Qt.ItemDataRole.UserRole) for it in tobemoved],
-                                  to_parent.data(0, QtCore.Qt.UserRole), take_from,
+                                  to_parent.data(0, QtCore.Qt.ItemDataRole.UserRole), take_from,
                                   pos=-1 if append else row)
 
         self.update_indexes()
@@ -207,7 +217,7 @@ class DataTree(QtWidgets.QTreeWidget):
         while iterator.value():
             item = iterator.value()
             if item is not None:
-                data = item.data(0, QtCore.Qt.UserRole)
+                data = item.data(0, QtCore.Qt.ItemDataRole.UserRole)
                 if data == gid_out:
                     from_parent = item
 
@@ -231,7 +241,7 @@ class DataTree(QtWidgets.QTreeWidget):
         self.blockSignals(False)
 
     def sort(self, graph_item: QtWidgets.QTreeWidgetItem, mode: str = 'value'):
-        graph_id = graph_item.data(0, QtCore.Qt.UserRole)
+        graph_id = graph_item.data(0, QtCore.Qt.ItemDataRole.UserRole)
         sets = self.management.get_attributes(graph_id, mode)
         sets = [el[0] for el in sorted(sets.items(), key=lambda x: x[1])]
 
@@ -243,7 +253,7 @@ class DataTree(QtWidgets.QTreeWidget):
 
         for s in sets:
             for c in children:
-                if c.data(0, QtCore.Qt.UserRole) == s:
+                if c.data(0, QtCore.Qt.ItemDataRole.UserRole) == s:
                     graph_item.addChild(c)
 
         self.update_indexes()
@@ -276,7 +286,7 @@ class DataTree(QtWidgets.QTreeWidget):
         while iterator.value():
             item = iterator.value()
             if item is not None:
-                data = item.data(0, QtCore.Qt.UserRole)
+                data = item.data(0, QtCore.Qt.ItemDataRole.UserRole)
                 if data == sid:
                     if name != item.text(0):
                         item.setText(0, name)
@@ -285,7 +295,7 @@ class DataTree(QtWidgets.QTreeWidget):
                 iterator += 1
 
     def keyPressEvent(self, evt: QtGui.QKeyEvent):
-        if evt.key() == QtCore.Qt.Key_Delete:
+        if evt.key() == QtCore.Qt.Key.Key_Delete:
             rm_sets = []
             rm_graphs = []
             for idx in self.selectedIndexes():
@@ -296,20 +306,20 @@ class DataTree(QtWidgets.QTreeWidget):
                 if item.parent() is None:
                     for c_i in range(item.childCount()):
                         # add sets inside graph to removal
-                        child_data = item.child(c_i).data(0, QtCore.Qt.UserRole)
+                        child_data = item.child(c_i).data(0, QtCore.Qt.ItemDataRole.UserRole)
                         if child_data not in rm_sets:
                             rm_sets.append(child_data)
-                    rm_graphs.append(item.data(0, QtCore.Qt.UserRole))
+                    rm_graphs.append(item.data(0, QtCore.Qt.ItemDataRole.UserRole))
 
                 else:
-                    item_data = item.data(0, QtCore.Qt.UserRole)
+                    item_data = item.data(0, QtCore.Qt.ItemDataRole.UserRole)
                     if item_data not in rm_sets:
                         rm_sets.append(item_data)
 
             # self.deleteItem.emit(rm_sets+rm_graphs)
             self.management.delete_sets(rm_sets+rm_graphs)
 
-        elif evt.key() == QtCore.Qt.Key_Space:
+        elif evt.key() == QtCore.Qt.Key.Key_Space:
             sets = []
             from_parent = []
 
@@ -329,7 +339,7 @@ class DataTree(QtWidgets.QTreeWidget):
             for it in sets:
                 if it in from_parent:
                     continue
-                it.setCheckState(0, QtCore.Qt.Unchecked if it.checkState(0) == QtCore.Qt.Checked else QtCore.Qt.Checked)
+                it.setCheckState(0, QtCore.Qt.CheckState.Unchecked if it.checkState(0) == QtCore.Qt.CheckState.Checked else QtCore.Qt.CheckState.Checked)
                 s1, s2 = self.data_change(it, emit=False)
                 to_be_hidden |= s2
                 to_be_shown |= s1
@@ -353,7 +363,7 @@ class DataTree(QtWidgets.QTreeWidget):
         # find all items that have to be removed
         while iterator.value():
             item = iterator.value()
-            _id = item.data(0, QtCore.Qt.UserRole)
+            _id = item.data(0, QtCore.Qt.ItemDataRole.UserRole)
             if _id in ids:
                 try:
                     item_parent = item.parent()
@@ -431,7 +441,7 @@ class DataTree(QtWidgets.QTreeWidget):
             if i.column() == 0:
                 continue
             items.append(self.itemFromIndex(i))
-            graphs.append(self.itemFromIndex(i).data(0, QtCore.Qt.UserRole))
+            graphs.append(self.itemFromIndex(i).data(0, QtCore.Qt.ItemDataRole.UserRole))
 
         if action == del_action:
             for gid in graphs:
@@ -473,12 +483,12 @@ class DataTree(QtWidgets.QTreeWidget):
                 continue
 
             else:
-                graph_id = parent.data(0, QtCore.Qt.UserRole)
+                graph_id = parent.data(0, QtCore.Qt.ItemDataRole.UserRole)
                 if graph_id not in idx:
                     idx[graph_id] = []
                 # collect sets in their graph
-                idx[graph_id].append(item.data(0, QtCore.Qt.UserRole))
+                idx[graph_id].append(item.data(0, QtCore.Qt.ItemDataRole.UserRole))
-                data = self.management[item.data(0, QtCore.Qt.UserRole)]
+                data = self.management[item.data(0, QtCore.Qt.ItemDataRole.UserRole)]
                 if data.mode == 'fit':
                     has_fits = True
 
@@ -523,7 +533,7 @@ class DataTree(QtWidgets.QTreeWidget):
         while iterator.value():
             item = iterator.value()
             if item is not None:
-                if item.data(0, QtCore.Qt.UserRole) == gid:
+                if item.data(0, QtCore.Qt.ItemDataRole.UserRole) == gid:
                     item.setBackground(0, QtGui.QBrush(QtGui.QColor('gray')))
                 else:
                     item.setBackground(0, QtGui.QBrush())
@@ -536,10 +546,10 @@ class DataTree(QtWidgets.QTreeWidget):
         while iterator.value():
             item = iterator.value()
             if item is not None:
-                if item.data(0, QtCore.Qt.UserRole) in sets:
+                if item.data(0, QtCore.Qt.ItemDataRole.UserRole) in sets:
-                    item.setCheckState(0, QtCore.Qt.Unchecked)
+                    item.setCheckState(0, QtCore.Qt.CheckState.Unchecked)
                 else:
-                    self._checked_sets.add(item.data(0, QtCore.Qt.UserRole))
+                    self._checked_sets.add(item.data(0, QtCore.Qt.ItemDataRole.UserRole))
                 iterator += 1
         self.blockSignals(False)
 
@@ -594,7 +604,7 @@ class DataWidget(QtWidgets.QWidget, Ui_DataWidget):
         sid = []
         for i in self.tree.selectedIndexes():
             if i.column() == 0:
-                sid.append(i.data(role=QtCore.Qt.UserRole))
+                sid.append(i.data(role=QtCore.Qt.ItemDataRole.UserRole))
 
         self.startShowProperty.emit(sid)
 
@@ -603,15 +613,23 @@ class DataWidget(QtWidgets.QWidget, Ui_DataWidget):
         self.proptable.populate(props)
 
     def change_property(self, key1, key2, value):
-        ids = [item.data(0, QtCore.Qt.UserRole) for item in self.tree.selectedItems()]
         if key2 == 'Value':
             try:
                 value = float(value)
             except ValueError:
-                QtWidgets.QMessageBox.warning(self, 'Invalid entry',
+                QtWidgets.QMessageBox.warning(
-                                              'Value %r is not a valid number for `value`.' % value)
+                    self,
+                    'Invalid entry',
+                    f'Value {value!r} is not a valid number for `value`.')
                 return
 
+            ids = []
+            for item in self.tree.selectedItems():
+                ids.append(item.data(0, QtCore.Qt.ItemDataRole.UserRole))
+                item.setToolTip(0, str(value))
+        else:
+            ids = [item.data(0, QtCore.Qt.ItemDataRole.UserRole) for item in self.tree.selectedItems()]
+
         self.propertyChanged.emit(ids, key1, key2, value)
 
     def uncheck_sets(self, sets: list[str]):

src/gui_qt/data/datawidget/properties.py

@@ -41,7 +41,7 @@ class PropWidget(QtWidgets.QWidget):
         idx = table.indexFromItem(item)
         self.propertyChanged.emit(self.tab.tabText(tab_idx),
                                   table.item(idx.row(), idx.column()-1).text(),
-                                  item.data(QtCore.Qt.DisplayRole))
+                                  item.data(QtCore.Qt.ItemDataRole.DisplayRole))
 
     @QtCore.pyqtSlot(int)
     def tab_change(self, idx: int):
@@ -66,10 +66,10 @@ class PropTable(QtWidgets.QTableWidget):
         self.blockSignals(True)
         for k, v in prop.items():
             value_item = QtWidgets.QTableWidgetItem('')
-            value_item.setData(QtCore.Qt.DisplayRole, v)
+            value_item.setData(QtCore.Qt.ItemDataRole.DisplayRole, v)
 
             key_item = QtWidgets.QTableWidgetItem(k)
-            key_item.setFlags(QtCore.Qt.NoItemFlags)
+            key_item.setFlags(QtCore.Qt.ItemFlag.NoItemFlags)
             key_item.setForeground(QtGui.QBrush(QtGui.QColor(0, 0, 0)))
 
             self.setRowCount(self.rowCount()+1)

src/gui_qt/data/valueeditwidget.py

@@ -3,10 +3,10 @@ from __future__ import annotations
 from typing import Any
 
 from numpy import ndarray, iscomplexobj, asarray
-from pyqtgraph import PlotDataItem
 
 from ..Qt import QtGui, QtCore, QtWidgets
 from .._py.valueeditor import Ui_MaskDialog
+from ..lib.pg_objects import PlotItem
 
 
 class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
@@ -35,12 +35,12 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
 
         self.tableView.setModel(self.model)
         self.tableView.setSelectionModel(self.selection_model)
-        self.tableView.setContextMenuPolicy(QtCore.Qt.CustomContextMenu)
+        self.tableView.setContextMenuPolicy(QtCore.Qt.ContextMenuPolicy.CustomContextMenu)
         self.tableView.customContextMenuRequested.connect(self.ctx)
 
-        self.selection_real = PlotDataItem(x=[], y=[], symbolSize=25, symbol='x',
+        self.selection_real = PlotItem(x=[], y=[], symbolSize=25, symbol='x',
                                        pen=None, symbolPen='#c9308e', symbolBrush='#c9308e')
-        self.selection_imag = PlotDataItem(x=[], y=[], symbolSize=25, symbol='+',
+        self.selection_imag = PlotItem(x=[], y=[], symbolSize=25, symbol='+',
                                        pen=None, symbolPen='#dcdcdc', symbolBrush='#dcdcdc')
 
     def __call__(self, items: dict):
@@ -133,7 +133,7 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
     def keyPressEvent(self, evt):
         if evt.matches(QtGui.QKeySequence.Copy):
             self.copy_selection()
-        elif evt.key() == QtCore.Qt.Key_Delete:
+        elif evt.key() == QtCore.Qt.Key.Key_Delete:
             self.delete_item()
         else:
             super().keyPressEvent(evt)
@@ -229,7 +229,7 @@ class ValueModel(QtCore.QAbstractTableModel):
     """
     itemChanged = QtCore.pyqtSignal(int, int, str)
     load_number = 20
-    maskRole = QtCore.Qt.UserRole+321
+    maskRole = QtCore.Qt.ItemDataRole.UserRole+321
 
     def __init__(self, parent=None):
         super().__init__(parent=parent)
@@ -240,7 +240,7 @@ class ValueModel(QtCore.QAbstractTableModel):
         self.mask = None
         self.headers = ['x', 'y', '\u0394y']
         for i, hd in enumerate(self.headers):
-            self.setHeaderData(i, QtCore.Qt.Horizontal, hd)
+            self.setHeaderData(i, QtCore.Qt.Orientation.Horizontal, hd)
 
     def rowCount(self, *args, **kwargs) -> int:
         return self.total_rows
@@ -258,25 +258,28 @@ class ValueModel(QtCore.QAbstractTableModel):
         self.mask = mask.tolist()
 
         self.endResetModel()
-        self.dataChanged.emit(self.index(0, 0), self.index(0, 1), [QtCore.Qt.DisplayRole])
+        self.dataChanged.emit(
+            self.index(0, 0),
+            self.index(0, 1), [QtCore.Qt.ItemDataRole.DisplayRole]
+        )
 
-    def data(self, idx: QtCore.QModelIndex, role=QtCore.Qt.DisplayRole) -> Any:
+    def data(self, idx: QtCore.QModelIndex, role=QtCore.Qt.ItemDataRole.DisplayRole) -> Any:
         if not idx.isValid():
             return
 
         row = idx.row()
-        if role in [QtCore.Qt.DisplayRole, QtCore.Qt.EditRole]:
+        if role in [QtCore.Qt.ItemDataRole.DisplayRole, QtCore.Qt.ItemDataRole.EditRole]:
             val = self._data[row][idx.column()]
             return self.as_string(val)
 
-        elif role == QtCore.Qt.BackgroundRole:
+        elif role == QtCore.Qt.ItemDataRole.BackgroundRole:
             pal = QtGui.QGuiApplication.palette()
             if not self.mask[row]:
                 return pal.color(QtGui.QPalette.Disabled, QtGui.QPalette.Base)
             else:
                 return pal.color(QtGui.QPalette.Base)
 
-        elif role == QtCore.Qt.ForegroundRole:
+        elif role == QtCore.Qt.ItemDataRole.ForegroundRole:
             pal = QtGui.QGuiApplication.palette()
             if not self.mask[row]:
                 return pal.color(QtGui.QPalette.Disabled, QtGui.QPalette.Text)
@@ -289,7 +292,7 @@ class ValueModel(QtCore.QAbstractTableModel):
         else:
             return
 
-    def setData(self, idx: QtCore.QModelIndex, value: str | bool, role=QtCore.Qt.DisplayRole) -> Any:
+    def setData(self, idx: QtCore.QModelIndex, value: str | bool, role=QtCore.Qt.ItemDataRole.DisplayRole) -> Any:
         col, row = idx.column(), idx.row()
 
         if role == ValueModel.maskRole:
@@ -299,7 +302,7 @@ class ValueModel(QtCore.QAbstractTableModel):
             return True
 
         if value:
-            if role == QtCore.Qt.EditRole:
+            if role == QtCore.Qt.ItemDataRole.EditRole:
                 if value == self.as_string(self._data[row][col]):
                     return True
 
@@ -322,9 +325,9 @@ class ValueModel(QtCore.QAbstractTableModel):
         else:
             return False
 
-    def headerData(self, section: int, orientation, role=QtCore.Qt.DisplayRole) -> Any:
+    def headerData(self, section: int, orientation, role=QtCore.Qt.ItemDataRole.DisplayRole) -> Any:
-        if role == QtCore.Qt.DisplayRole:
+        if role == QtCore.Qt.ItemDataRole.DisplayRole:
-            if orientation == QtCore.Qt.Horizontal:
+            if orientation == QtCore.Qt.Orientation.Horizontal:
                 return self.headers[section]
             else:
                 return str(section+1)
@@ -346,7 +349,7 @@ class ValueModel(QtCore.QAbstractTableModel):
         self.endInsertRows()
 
     def flags(self, idx: QtCore.QModelIndex) -> QtCore.Qt.ItemFlag:
-        return QtCore.QAbstractTableModel.flags(self, idx) | QtCore.Qt.ItemIsEditable
+        return QtCore.QAbstractTableModel.flags(self, idx) | QtCore.Qt.ItemFlag.ItemIsEditable
 
     def removeRows(self, pos: int, rows: int, parent=None, *args, **kwargs) -> bool:
         self.beginRemoveRows(parent, pos, pos+rows-1)

src/gui_qt/dsc/glass_dialog.py

@@ -136,8 +136,8 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
             max_x = max(max_x, data.x.max())
 
             item = QtWidgets.QListWidgetItem(name)
-            item.setCheckState(QtCore.Qt.Checked)
+            item.setCheckState(QtCore.Qt.CheckState.Checked)
-            item.setData(QtCore.Qt.UserRole, key)
+            item.setData(QtCore.Qt.ItemDataRole.UserRole, key)
             item.setForeground(mkBrush(c.rgb()))
             self.listWidget.addItem(item)
 
@@ -191,10 +191,10 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
 
         for idx in range(self.listWidget.count()):
             item = self.listWidget.item(idx)
-            if item.checkState() == QtCore.Qt.Unchecked:
+            if item.checkState() == QtCore.Qt.CheckState.Unchecked:
                 continue
 
-            key = item.data(QtCore.Qt.UserRole)
+            key = item.data(QtCore.Qt.ItemDataRole.UserRole)
             plot = self._plots[key]
             data, _ = self._dsc[key]
 
@@ -214,7 +214,7 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
             item = self.listWidget.item(idx)
 
             tree_item = QtWidgets.QTreeWidgetItem([item.text()])
-            values = self._tg_value.get(item.data(QtCore.Qt.UserRole))
+            values = self._tg_value.get(item.data(QtCore.Qt.ItemDataRole.UserRole))
 
             if values is not None:
                 for name, pos in values.items():
@@ -223,7 +223,7 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
 
                 self.tg_tree.addTopLevelItem(tree_item)
 
-            key = item.data(QtCore.Qt.UserRole)
+            key = item.data(QtCore.Qt.ItemDataRole.UserRole)
             plot = self._plots[key]
             data, _ = self._dsc[key]
 
@@ -251,7 +251,7 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
     @QtCore.pyqtSlot(QtWidgets.QListWidgetItem)
     def change_visibility(self, item: QtWidgets.QListWidgetItem):
         is_checked = bool(item.checkState())
-        plot = self._plots[item.data(QtCore.Qt.UserRole)]
+        plot = self._plots[item.data(QtCore.Qt.ItemDataRole.UserRole)]
         for val in plot:
             val.setVisible(is_checked)
 
@@ -275,10 +275,10 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
         self.tnmh_tree.clear()
         for idx in range(self.listWidget.count()):
             item = self.listWidget.item(idx)
-            if item.checkState() == QtCore.Qt.Unchecked:
+            if item.checkState() == QtCore.Qt.CheckState.Unchecked:
                 continue
 
-            key = item.data(QtCore.Qt.UserRole)
+            key = item.data(QtCore.Qt.ItemDataRole.UserRole)
 
             data = self.get_fictive(key, baselines)
 
@@ -292,7 +292,7 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
             item = self.listWidget.item(idx)
 
             tree_item = QtWidgets.QTreeWidgetItem([item.text()])
-            values = self._fit.get(item.data(QtCore.Qt.UserRole))
+            values = self._fit.get(item.data(QtCore.Qt.ItemDataRole.UserRole))
 
             if values is not None:
                 child_item = QtWidgets.QTreeWidgetItem([values.parameter_string()])
@@ -305,10 +305,10 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
         ret_dic = {}
         for idx in range(self.listWidget.count()):
             item = self.listWidget.item(idx)
-            if item.checkState() == QtCore.Qt.Unchecked:
+            if item.checkState() == QtCore.Qt.CheckState.Unchecked:
                 continue
 
-            key = item.data(QtCore.Qt.UserRole)
+            key = item.data(QtCore.Qt.ItemDataRole.UserRole)
 
             cp = None
             if self.fictive_export_check.isChecked():
@@ -332,10 +332,10 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
             m = []
             for idx in range(self.listWidget.count()):
                 item = self.listWidget.item(idx)
-                if item.checkState() == QtCore.Qt.Unchecked:
+                if item.checkState() == QtCore.Qt.CheckState.Unchecked:
                     continue
 
-                key = item.data(QtCore.Qt.UserRole)
+                key = item.data(QtCore.Qt.ItemDataRole.UserRole)
                 data, _ = self._dsc[key]
                 try:
                     tg_value = self._tg_value[key][tg_type][0]

src/gui_qt/fit/fit_toolbar.py

@@ -58,7 +58,8 @@ class FitToolbar(QtWidgets.QToolBar):
 
     @QtCore.pyqtSlot(QtWidgets.QAction)
     def change_limit_type(self, action: QtWidgets.QAction):
-        is_custom = (action.text() == 'Custom')
+        is_custom = (action.text() in ['Custom', 'Exclude region'])
+        print(is_custom)
 
         for w in [self.label, self.label2, self.lineedit, self.lineedit2]:
             w.setEnabled(is_custom)
@@ -93,5 +94,6 @@ class FitToolbar(QtWidgets.QToolBar):
         return {
             'None': 'none',
             'Visible x range': 'x',
-            'Custom': self.region.getRegion(),
+            'Custom': ('in', self.region.getRegion()),
+            'Exclude region': ('out', self.region.getRegion()),
         }[action_text]

src/gui_qt/fit/result.py

@@ -1,3 +1,5 @@
+from __future__ import annotations
+
 from math import isnan
 
 from pyqtgraph import mkBrush, mkPen
@@ -28,6 +30,7 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
         self.extrapolate_box.stateChanged.connect(lambda x: self.maxx_line.setEnabled(x))
         self.extrapolate_box.stateChanged.connect(lambda x: self.minx_line.setEnabled(x))
         self.extrapolate_box.stateChanged.connect(lambda x: self.numx_line.setEnabled(x))
+        self.extrapolate_box.stateChanged.connect(lambda x: self.newx_log_checkbox.setEnabled(x))
 
         self._previous_fits = {}
         self._opts = []
@@ -352,7 +355,7 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
 
             parts = self.partial_checkBox.checkState() == QtCore.Qt.CheckState.Checked
 
-            extrapolate = [None, None, None]
+            extrapolate = [None, None, None, None]
             error = []
             if self.extrapolate_box.isChecked():
                 try:
@@ -368,6 +371,8 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
                 except (TypeError, ValueError):
                     error.append('Number of points is missing')
 
+                extrapolate[3] = self.newx_log_checkbox.isChecked()
+
             if error:
                 msg = QtWidgets.QMessageBox.warning(self, 'Error', 'Extrapolation failed because:\n' + '\n'.join(error))
                 return
@@ -405,10 +410,13 @@ class FitExtension(QtWidgets.QDialog):
         self.num_pts.setValidator(QtGui.QIntValidator())
         gridLayout.addWidget(self.num_pts, 2, 1, 1, 1)
 
+        self.logx_checkbox = QtWidgets.QCheckBox('Log-spaced?')
+        gridLayout.addWidget(self.logx_checkbox, 3, 0, 1, 2)
+
         self.buttonBox = QtWidgets.QDialogButtonBox()
         self.buttonBox.setOrientation(QtCore.Qt.Orientation.Horizontal)
         self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel | QtWidgets.QDialogButtonBox.Ok)
-        gridLayout.addWidget(self.buttonBox, 3, 0, 1, 2)
+        gridLayout.addWidget(self.buttonBox, 4, 0, 1, 2)
 
         self.setLayout(gridLayout)
 
@@ -416,12 +424,13 @@ class FitExtension(QtWidgets.QDialog):
         self.buttonBox.rejected.connect(self.reject)
 
     @property
-    def values(self):
+    def values(self) -> tuple[float, float, int, bool] | None:
         try:
             xmin = float(self.min_line.text())
             xmax = float(self.max_line.text())
             nums = int(self.num_pts.text())
+            logx = self.logx_checkbox.isChecked()
         except TypeError:
             return None
 
-        return xmin, xmax, nums
+        return xmin, xmax, nums, logx

src/gui_qt/graphs/graphwindow.py

@@ -670,11 +670,14 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
 
         else:
             if os.path.exists(outfile):
-                if QtWidgets.QMessageBox.warning(self, 'Export graphic',
+                if QtWidgets.QMessageBox.warning(
+                        self,
+                        'Export graphic',
                         f'{os.path.split(outfile)[1]} already exists.\n'
                         f'Do you REALLY want to replace it?',
                         QtWidgets.QMessageBox.Yes | QtWidgets.QMessageBox.No,
-                                                 QtWidgets.QMessageBox.No) == QtWidgets.QMessageBox.No:
+                        QtWidgets.QMessageBox.No
+                ) == QtWidgets.QMessageBox.No:
                     return
 
             bg_color = self._bgcolor
@@ -716,16 +719,20 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
                 logger.exception(f'{item} could not exported because {e.args}')
                 continue
 
+            if item_dic:
                 if len(item) == 2:
                     # plot can show errorbars
+                    if len(item_dic['x']):
                         item_dic['yerr'] = item[1].opts['topData']
-
+                    else:
-            if item_dic:
+                        item_dic['yerr'] = []
                 dic['items'].append(item_dic)
 
         for item in self._external_items:
             try:
-                dic['items'].append(item.get_data_opts())
+                item_dic = item.get_data_opts()
+                if item_dic:
+                    dic['items'].append(item_dic)
             except Exception as e:
                 logger.exception(f'{item} could not be exported because {e.args}')
                 continue

src/gui_qt/io/dscreader.py

@@ -78,14 +78,22 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
 
         for opts in self.sample.steps:
             item = QtWidgets.QListWidgetItem()
-            item.setFlags(QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsUserCheckable)
+            item.setFlags(
-            item.setCheckState(QtCore.Qt.Unchecked)
+                QtCore.Qt.ItemFlag.ItemIsEnabled |
+                QtCore.Qt.ItemFlag.ItemIsSelectable |
+                QtCore.Qt.ItemFlag.ItemIsUserCheckable
+            )
+            item.setCheckState(QtCore.Qt.CheckState.Unchecked)
 
             if opts[0] == 'i':
-                item.setFlags(QtCore.Qt.NoItemFlags)
+                item.setFlags(QtCore.Qt.ItemFlag.NoItemFlags)
                 item.setText(f'{opts[1]:.2f} K for {opts[2] / 60:.0f} min')
             else:
-                item.setFlags(QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsUserCheckable)
+                item.setFlags(
+                    QtCore.Qt.ItemFlag.ItemIsEnabled |
+                    QtCore.Qt.ItemFlag.ItemIsSelectable |
+                    QtCore.Qt.ItemFlag.ItemIsUserCheckable
+                )
                 item.setText(f'{opts[2]:.2f} K to {opts[3]:.2f} K with {opts[1]} K/min')
 
             self.step_listWidget.addItem(item)
@@ -97,7 +105,12 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
 
         if empty:
             self.empty = self.calibrator.set_measurement(empty, mode='empty')
+
+            # avoid ValueError breaking data update
+            if self.empty.fname.is_relative_to(Path.home()):
                 self.empty_label.setText('~/' + str(self.empty.fname.relative_to(Path.home())))
+            else:
+                self.empty_label.setText(str(self.empty.fname))
 
             self.update_plots()
 
@@ -118,8 +131,8 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
 
             self.references.append(ref)
             item = QtWidgets.QTableWidgetItem(str(ref.fname.name))
-            item.setData(QtCore.Qt.UserRole, ref.fname)
+            item.setData(QtCore.Qt.ItemDataRole.UserRole, ref.fname)
-            item.setFlags(QtCore.Qt.ItemIsEnabled)
+            item.setFlags(QtCore.Qt.ItemFlag.ItemIsEnabled)
 
             rowcnt = self.reference_tableWidget.rowCount()
             self.reference_tableWidget.setRowCount(rowcnt+1)
@@ -132,7 +145,7 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
     @QtCore.pyqtSlot(name='on_ref_remove_pushButton_clicked')
     def remove_reference(self):
         idx = self.reference_tableWidget.currentRow()
-        self.calibrator.remove_reference(self.reference_tableWidget.item(idx, 0).data(QtCore.Qt.UserRole))
+        self.calibrator.remove_reference(self.reference_tableWidget.item(idx, 0).data(QtCore.Qt.ItemDataRole.UserRole))
 
         self.reference_tableWidget.removeRow(idx)
         self.update_plots()
@@ -145,10 +158,10 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
         for row in range(self.step_listWidget.count()):
             if idx == row:
                 continue
-            self.step_listWidget.item(row).setCheckState(QtCore.Qt.Unchecked)
+            self.step_listWidget.item(row).setCheckState(QtCore.Qt.CheckState.Unchecked)
         self.step_listWidget.blockSignals(False)
 
-        if item.checkState() == QtCore.Qt.Checked:
+        if item.checkState() == QtCore.Qt.CheckState.Checked:
             mode, rate, _, _ = self.sample.steps[idx]
             self.current_run = (rate, mode)
             self.sample_idx = idx
@@ -217,6 +230,8 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
 
         if empty_data is not None:
             self.empty_sample.setData(x=empty_data[0], y=empty_data[1])
+        else:
+            self.empty_sample.setData(x=[], y=[])
 
         self.calib_graph.clear()
 
@@ -249,11 +264,16 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
         except TypeError:
             return
 
+        if self.cp_checkBox.isChecked() and self.references:
+            y_label = 'cp'
+        else:
+            y_label = 'q'
+
         rate, mode = self.current_run
-        new_val = DSC(sample_data[0], sample_data[1], value=rate, name=f'{self.fname.stem} {rate} ({mode})')
+        new_val = DSC(sample_data[0], sample_data[1], value=rate, name=f'{self.fname.stem} {rate}K-min ({mode}, {y_label})')
 
         if filesave:
-            new_val.savetxt(self.fname.with_name(f'{self.fname.stem} {rate}K-min {mode}.dat'.replace(' ', '_')))
+            new_val.savetxt(self.fname.with_name(f'{self.fname.stem}_{rate}K-min_{y_label}{mode}.dat'.replace(' ', '_')))
             close_after = False
         else:
             self.data_read.emit([new_val])

src/gui_qt/lib/pg_objects.py

@@ -183,6 +183,8 @@ class PlotItem(PlotDataItem):
             brush = self.opts['symbolBrush']
             if isinstance(brush, tuple):
                 self.opts['symbolcolor'] = brush
+            elif isinstance(brush, str):
+                self.opts['symbolcolor'] = int(f'0x{brush[1:3]}', 16), int(f'0x{brush[3:5]}', 16), int(f'0x{brush[5:7]}', 16)
             else:
                 c = brush.color()
                 self.opts['symbolcolor'] = c.red(), c.green(), c.blue()
@@ -340,7 +342,8 @@ class PlotItem(PlotDataItem):
 
         opts = self.opts
         item_dic = {
-            'x': x, 'y': y,
+            'x': x,
+            'y': y,
             'name': opts.get('name', ''),
             'symbolsize': opts['symbolSize'],
         }

src/gui_qt/main/mainwindow.py

@@ -888,7 +888,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             self.fit_dialog.load(self.management.active_sets)
             for item in self.fit_dialog.preview_lines:
                 self.current_graph_widget.add_external(item)
-            if self.action_custom_range.isChecked():
+            if self.action_custom_range.isChecked() or self.actionExclude_region.isChecked():
                 self.current_graph_widget.add_external(self.fit_toolbar.region)
 
             block_window = True
@@ -904,7 +904,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         if self.current_graph_widget is None:
             return
 
-        if action == self.action_custom_range and self.fit_dialog.isVisible():
+        if action in [self.action_custom_range, self.actionExclude_region] and self.fit_dialog.isVisible():
             self.current_graph_widget.add_external(self.fit_toolbar.region)
         else:
             self.current_graph_widget.remove_external(self.fit_toolbar.region)
@@ -984,7 +984,8 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         res = w.exec()
         if res:
             p = w.values
-            x = linspace(p[0], p[1], num=p[2])
+            spacefunc = geomspace if p[3] else linspace
+            x = spacefunc(p[0], p[1], num=p[2])
             self.management.extend_fits(sets, x)
 
     @QtCore.pyqtSlot(name='on_action_create_fit_function_triggered')

src/gui_qt/main/management.py

@@ -525,13 +525,16 @@ class UpperManagement(QtCore.QObject):
 
                     _x = data_i.x
 
+                    # options for fit limits 'none', 'x', ('in', custom region), ('out', excluded region)
                     if fit_limits == 'none':
                         inside = slice(None)
                     elif fit_limits == 'x':
                         x_lim, _ = self.graphs[self.current_graph].ranges
                         inside = np.where((_x >= x_lim[0]) & (_x <= x_lim[1]))
+                    elif fit_limits[0] == 'in':
+                        inside = np.where((_x >= fit_limits[1][0]) & (_x <= fit_limits[1][1]))
                     else:
-                        inside = np.where((_x >= fit_limits[0]) & (_x <= fit_limits[1]))
+                        inside = np.where((_x < fit_limits[1][0]) | (_x > fit_limits[1][1]))
 
                     try:
                         if isinstance(we, str):
@@ -627,7 +630,7 @@ class UpperManagement(QtCore.QObject):
                 continue
 
             if not all(e is None for e in extrapolate):
-                spacefunc = np.geomspace if fit.islog else np.linspace
+                spacefunc = np.geomspace if extrapolate[3] else np.linspace
 
                 xmin = fit.x.min()
                 xmax = fit.x.max()

src/gui_qt/math/smooth.py

@@ -12,10 +12,10 @@ class QSmooth(QtWidgets.QDialog, Ui_SmoothDialog):
 
     @QtCore.pyqtSlot(int, name='on_comboBox_currentIndexChanged')
     def change_mode(self, idx: int):
-        if idx == 2:
+        if idx == 1:
             self.widget.show()
             self.widget_2.hide()
-        elif idx == 3:
+        elif idx == 2:
             self.widget.show()
             self.widget_2.show()
         else:
@@ -29,12 +29,24 @@ class QSmooth(QtWidgets.QDialog, Ui_SmoothDialog):
         idx = self.comboBox.currentIndex()
 
         # this order must match the combobox
-        para['mode'] = ['mean', 'savgol', 'loess', 'median', 'std', 'var', 'max', 'min', 'sum'][idx]
+        para['mode'] = [
+            'mean',
+            'savgol',
+            'loess',
+            'median',
+            'std',
+            'var',
+            'max',
+            'min',
+            'sum',
+        ][idx]
 
-        if idx == 2:
+        # Savitzky-Golay needs also polynomial degree
+        if idx == 1:
             para['deg'] = self.polynom_spinBox.value()
 
-        if idx == 3:
+        # LOESS needs also polynomial degree and number of iterations
+        if idx == 2:
             para['deg'] = self.polynom_spinBox.value()
             para['it'] = self.iter_spinBox.value()
 

src/nmreval/data/points.py

@@ -320,7 +320,11 @@ class Points:
             pts = []
 
         _tmp_x = self._x[self.mask]
-        _tmp_y = self._y[self.mask]
+        x_order = np.argsort(_tmp_x)
+        _tmp_x = _tmp_x[x_order]
+        _tmp_y = self._y[self.mask][x_order]
+        _tmp_yerr = self._y_err[self.mask][x_order]
+
         if idx is not None:
             for idx_i in idx:
                 if isinstance(idx_i, tuple):
@@ -338,7 +342,7 @@ class Points:
                     right_b = int(min(len(self), x_idx + avg_range[1] + 1))
 
                 if left_b < right_b:
-                    pts.append([_tmp_x[x_idx], *self._average(avg_mode, x_idx, left_b, right_b)])
+                    pts.append([_tmp_x[x_idx], *self._average(_tmp_x, _tmp_y, _tmp_yerr, avg_mode, x_idx, left_b, right_b)])
                 else:
                     pts.append([_tmp_x[x_idx], _tmp_y[x_idx], self._y_err[x_idx]])
 
@@ -358,28 +362,37 @@ class Points:
             left_b = int(max(0, x_idx - avg_range[0]))
             right_b = int(min(len(self), x_idx + avg_range[1] + 1))
 
-            pts.append([_tmp_x[x_idx], *self._average(avg_mode, x_idx, left_b, right_b)])
+            pts.append([_tmp_x[x_idx], *self._average(_tmp_x, _tmp_y, _tmp_yerr, avg_mode, x_idx, left_b, right_b)])
 
         return pts
 
-    def _average(self, mode: str, idx, left: int, right: int) -> tuple[float, float]:
+    @staticmethod
+    def _average(
+            x: np.ndarray,
+            y: np.ndarray,
+            y_err: np.ndarray,
+            mode: str,
+            idx: int,
+            left: int,
+            right: int,
+    ) -> tuple[float, float]:
         if mode == 'mean':
-            y_mean = np.mean(self._y[self.mask][left:right].real)
+            y_mean = np.mean(y[left:right].real)
-            y_err = np.linalg.norm(self._y_err[self.mask][left:right]) / (right - left)
+            y_err_mean = np.linalg.norm(y_err[left:right]) / (right - left)
 
         elif mode == 'sum':
-            y_mean = np.sum(self._y[self.mask][left:right].real)
+            y_mean = np.sum(y[left:right].real)
-            y_err = np.linalg.norm(self._y_err[self.mask][left:right])
+            y_err_mean = np.linalg.norm(y_err[left:right])
 
         elif mode == 'integral':
-            y_mean = simpson(self._y[self.mask][left:right].real, x=self._x[left:right])
+            y_mean = simpson(y[left:right].real, x=x[left:right])
-            y_err = np.linalg.norm(cumulative_trapezoid(self._y_err[self.mask][left:right].real, x=self._x[left:right]))
+            y_err_mean = np.linalg.norm(cumulative_trapezoid(y_err[left:right].real, x=x[left:right]))
 
         else:
-            y_mean = self._y[self.mask][idx].real
+            y_mean = y[idx].real
-            y_err = self._y_err[self.mask][idx]
+            y_err_mean = y_err[idx]
 
-        return y_mean, y_err
+        return y_mean, y_err_mean
 
     def concatenate(self, other):
         """

src/nmreval/io/asciireader.py

@@ -183,7 +183,13 @@ class AsciiReader:
                 single_len = 2
                 stepsize = 2
 
-            cls = {'points': Points, 'fid': FID, 'spectrum': Spectrum, 'bds': BDS, 'dsc': DSC}[mode]
+            cls = {
+                'points': Points,
+                'fid': FID,
+                'spectrum': Spectrum,
+                'bds': BDS,
+                'dsc': DSC,
+            }[mode]
 
             for j in range(1, num_y+1, stepsize):
                 if col_names is not None:
@@ -191,7 +197,7 @@ class AsciiReader:
                     kwargs['name'] = col_names[j-1]
                 elif num_y > single_len:
                     # more than one axis, append column number
-                    kwargs['name'] = filename + '_' + str(y[j-1])
+                    kwargs['name'] = f'{filename}_{y[j-1]+1}'
 
                 if j+num_y < raw_data.shape[2]:
                     kwargs['y_err'] = raw_data[i, :, j+num_y]

src/nmreval/io/dsc.py

@@ -11,7 +11,8 @@ try:
     from scipy.integrate import simpson
 except ImportError:
     from scipy.integrate import simps as simpson
-from scipy.interpolate import interp1d
+from scipy.interpolate import CubicSpline
+
 
 ReferenceValue = namedtuple('Reference', ['name', 'transitions'])
 Cyclohexane = ReferenceValue('Cyclohexane', [(-87.06+273.15, 79.58), (6.54+273.15, None)])
@@ -38,7 +39,7 @@ class DSCSample:
     def read_file(self, fname: str | Path) -> None:
         fname = Path(fname)
 
-        # file contains weird deg C character in stupiod ISO encoding
+        # file contains weird deg C character in stupid ISO encoding
         with fname.open('r', encoding='iso-8859-15') as f:
             ii = 1
             for line in f:
@@ -144,9 +145,12 @@ class DSCCalibrator:
         self.reference = []
         self.ref_list = []
 
-    def set_measurement(self,
+    def set_measurement(
-                        fname: str | Path | DSCSample, mode: str = 'sample',
+            self: DSCCalibrator,
-                        reference: ReferenceValue = Cyclohexane):
+            fname: str | Path | DSCSample,
+            mode: str = 'sample',
+            reference: ReferenceValue = Cyclohexane
+    ):
         if mode not in ['sample', 'empty', 'reference']:
             raise ValueError(f'Unknown mode {mode}, not "sample", "empty", "reference"')
         if mode == 'reference' and not isinstance(reference, ReferenceValue):
@@ -266,7 +270,12 @@ class DSCCalibrator:
 
         return sol
 
-    def get_data(self, idx: int, slope: str = 'iso', limits: tuple[float, float] = None):
+    def get_data(
+            self: DSCCalibrator,
+            idx: int,
+            slope: str = 'iso',
+            limits: tuple[float, float] = None
+    ) -> tuple[np.ndarray, np.ndarray, np.ndarray,np.ndarray | None, np.ndarray]:
         if self.sample.steps[idx][0] == 'i':
             raise ValueError('baseline correction is not implemented for isotherms')
 
@@ -292,7 +301,7 @@ class DSCCalibrator:
             empty_y = empty_data[1]
             if self.sample.length(idx) != self.empty.length(idx_empty):
                 with np.errstate(all='ignore'):
-                    empty_y = interp1d(empty_data[2]-empty_data[2, 0], empty_data[1], fill_value='extrapolate')(sample_data[2, 0])
+                    empty_y = CubicSpline(empty_data[2]-empty_data[2, 0], empty_data[1], extrapolate=True)(sample_data[2] - sample_data[2, 0])
 
         sample_data[1] -= empty_y
         drift_value = sample_data.copy()[(2, 1), :]
@@ -346,9 +355,10 @@ class DSCCalibrator:
 
             offset = region[0, 0]
             sample_data[1] -= m * (sample_data[2] - region[1, 0]) + offset
-            line = np.array([[sample_data[2, 0], sample_data[2, -1]],
+            line = np.array([
-                             [m * (sample_data[2, 0] - region[1, 0]) + offset,
+                [sample_data[2, 0], sample_data[2, -1]],
-                              m * (sample_data[2, -1] - region[1, 0]) + offset]])
+                [m * (sample_data[2, 0] - region[1, 0]) + offset, m * (sample_data[2, -1] - region[1, 0]) + offset]
+            ])
 
         else:
             line = np.array([[sample_data[2, 0], sample_data[2, -1]], [0, 0]])

src/resources/_ui/basewindow.ui

@@ -247,6 +247,7 @@
      <addaction name="action_no_range"/>
      <addaction name="action_x_range"/>
      <addaction name="action_custom_range"/>
+     <addaction name="actionExclude_region"/>
     </widget>
     <addaction name="action_FitWidget"/>
     <addaction name="separator"/>
@@ -1021,6 +1022,14 @@
     <string>TNMH...</string>
    </property>
   </action>
+  <action name="actionExclude_region">
+   <property name="checkable">
+    <bool>true</bool>
+   </property>
+   <property name="text">
+    <string>Exclude region</string>
+   </property>
+  </action>
  </widget>
  <customwidgets>
   <customwidget>

src/resources/_ui/fitresult.ui

@@ -354,59 +354,26 @@
       <property name="spacing">
        <number>3</number>
       </property>
-      <item row="1" column="0">
+      <item row="1" column="7">
-       <widget class="QCheckBox" name="extrapolate_box">
-        <property name="toolTip">
-         <string>Extrapolates only main function</string>
-        </property>
-        <property name="text">
-         <string>Extrapolate curves</string>
-        </property>
-       </widget>
-      </item>
-      <item row="0" column="5">
-       <widget class="QCheckBox" name="parameter_checkbox">
-        <property name="text">
-         <string>Plot parameter</string>
-        </property>
-       </widget>
-      </item>
-      <item row="1" column="6">
        <widget class="QComboBox" name="graph_comboBox">
         <property name="enabled">
          <bool>false</bool>
         </property>
         <property name="sizePolicy">
-         <sizepolicy hsizetype="Expanding" vsizetype="Fixed">
+         <sizepolicy hsizetype="MinimumExpanding" vsizetype="Fixed">
           <horstretch>0</horstretch>
           <verstretch>0</verstretch>
          </sizepolicy>
         </property>
        </widget>
       </item>
-      <item row="1" column="5">
-       <widget class="QCheckBox" name="graph_checkBox">
-        <property name="sizePolicy">
-         <sizepolicy hsizetype="Maximum" vsizetype="Fixed">
-          <horstretch>0</horstretch>
-          <verstretch>0</verstretch>
-         </sizepolicy>
-        </property>
-        <property name="text">
-         <string>New graph for parameter</string>
-        </property>
-        <property name="checked">
-         <bool>true</bool>
-        </property>
-       </widget>
-      </item>
       <item row="1" column="1">
        <widget class="QLineEdit" name="minx_line">
         <property name="enabled">
          <bool>false</bool>
         </property>
         <property name="sizePolicy">
-         <sizepolicy hsizetype="Preferred" vsizetype="Fixed">
+         <sizepolicy hsizetype="Maximum" vsizetype="Fixed">
           <horstretch>0</horstretch>
           <verstretch>0</verstretch>
          </sizepolicy>
@@ -419,10 +386,45 @@
         </property>
        </widget>
       </item>
-      <item row="0" column="4" rowspan="2">
+      <item row="1" column="0">
-       <widget class="Line" name="line_2">
+       <widget class="QCheckBox" name="extrapolate_box">
-        <property name="orientation">
+        <property name="toolTip">
-         <enum>Qt::Vertical</enum>
+         <string>Extrapolates only main function</string>
+        </property>
+        <property name="text">
+         <string>Extrapolate curves</string>
+        </property>
+       </widget>
+      </item>
+      <item row="1" column="3">
+       <widget class="QLineEdit" name="numx_line">
+        <property name="enabled">
+         <bool>false</bool>
+        </property>
+        <property name="sizePolicy">
+         <sizepolicy hsizetype="Preferred" vsizetype="Fixed">
+          <horstretch>0</horstretch>
+          <verstretch>0</verstretch>
+         </sizepolicy>
+        </property>
+        <property name="placeholderText">
+         <string># pts</string>
+        </property>
+       </widget>
+      </item>
+      <item row="1" column="6">
+       <widget class="QCheckBox" name="graph_checkBox">
+        <property name="sizePolicy">
+         <sizepolicy hsizetype="MinimumExpanding" vsizetype="Fixed">
+          <horstretch>0</horstretch>
+          <verstretch>0</verstretch>
+         </sizepolicy>
+        </property>
+        <property name="text">
+         <string>New graph for parameter</string>
+        </property>
+        <property name="checked">
+         <bool>true</bool>
         </property>
        </widget>
       </item>
@@ -432,7 +434,7 @@
          <bool>false</bool>
         </property>
         <property name="sizePolicy">
-         <sizepolicy hsizetype="Preferred" vsizetype="Fixed">
+         <sizepolicy hsizetype="Maximum" vsizetype="Fixed">
           <horstretch>0</horstretch>
           <verstretch>0</verstretch>
          </sizepolicy>
@@ -445,20 +447,33 @@
         </property>
        </widget>
       </item>
-      <item row="1" column="3">
+      <item row="0" column="5" rowspan="2">
-       <widget class="QLineEdit" name="numx_line">
+       <widget class="Line" name="line_2">
-        <property name="enabled">
+        <property name="orientation">
-         <bool>false</bool>
+         <enum>Qt::Vertical</enum>
-        </property>
-        <property name="placeholderText">
-         <string># pts</string>
         </property>
        </widget>
       </item>
-      <item row="0" column="0" colspan="4">
+      <item row="1" column="4">
+       <widget class="QCheckBox" name="newx_log_checkbox">
+        <property name="enabled">
+         <bool>false</bool>
+        </property>
+        <property name="text">
+         <string>log-spaced?</string>
+        </property>
+       </widget>
+      </item>
+      <item row="0" column="0" colspan="5">
        <layout class="QHBoxLayout" name="horizontalLayout">
         <item>
          <widget class="QCheckBox" name="curve_checkbox">
+          <property name="sizePolicy">
+           <sizepolicy hsizetype="Preferred" vsizetype="Fixed">
+            <horstretch>0</horstretch>
+            <verstretch>0</verstretch>
+           </sizepolicy>
+          </property>
           <property name="text">
            <string>Plot fit curve</string>
           </property>
@@ -469,6 +484,12 @@
         </item>
         <item>
          <widget class="QCheckBox" name="partial_checkBox">
+          <property name="sizePolicy">
+           <sizepolicy hsizetype="Preferred" vsizetype="Fixed">
+            <horstretch>0</horstretch>
+            <verstretch>0</verstretch>
+           </sizepolicy>
+          </property>
           <property name="text">
            <string>Plot partial functions</string>
           </property>
@@ -476,6 +497,19 @@
         </item>
        </layout>
       </item>
+      <item row="0" column="6" colspan="2">
+       <widget class="QCheckBox" name="parameter_checkbox">
+        <property name="sizePolicy">
+         <sizepolicy hsizetype="MinimumExpanding" vsizetype="Fixed">
+          <horstretch>0</horstretch>
+          <verstretch>0</verstretch>
+         </sizepolicy>
+        </property>
+        <property name="text">
+         <string>Plot parameter</string>
+        </property>
+       </widget>
+      </item>
      </layout>
     </widget>
    </item>