.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

.gitea/workflows/build-appimage.yaml

@@ -29,10 +29,10 @@ jobs:
         env:
           GPG_KEYGRIP: ${{ vars.GPG_KEYGRIP }}
           GPG_PASSPHRASE: ${{ secrets.GPG_PASSPHRASE }}
-          GO_PIPELINE_LABEL: ${{ env.YEAR }}.${{ gitea.run_number }}_${{ env.SHA_SHORT }}_bookworm
+          GO_PIPELINE_LABEL: ${{ env.YEAR }}.${{ gitea.run_number }}_${{ env.SHA_SHORT }}
       - name: Upload AppImage
         run: ./tools/upload_gitea.sh
         env:
-          GO_PIPELINE_LABEL: ${{ env.YEAR }}.${{ gitea.run_number }}_${{ env.SHA_SHORT }}_bookworm
+          GO_PIPELINE_LABEL: ${{ env.YEAR }}.${{ gitea.run_number }}_${{ env.SHA_SHORT }}
           UPLOAD_TOKEN: ${{ secrets.UPLOAD_TOKEN }}
           UPLOAD_USER: ${{ vars.UPLOAD_USER }}

src/gui_qt/_py/basewindow.py

@@ -1,6 +1,6 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/basewindow.ui'
+# Form implementation generated from reading ui file './nmreval/src/resources/_ui/basewindow.ui'
 #
 # Created by: PyQt5 UI code generator 5.15.10
 #
@@ -87,6 +87,8 @@ class Ui_BaseWindow(object):
         self.menuSave.setObjectName("menuSave")
         self.menuData = QtWidgets.QMenu(self.menubar)
         self.menuData.setObjectName("menuData")
+        self.menuCut_to_visible_range = QtWidgets.QMenu(self.menuData)
+        self.menuCut_to_visible_range.setObjectName("menuCut_to_visible_range")
         self.menuHelp = QtWidgets.QMenu(self.menubar)
         self.menuHelp.setObjectName("menuHelp")
         self.menuExtra = QtWidgets.QMenu(self.menubar)
@@ -153,15 +155,6 @@ class Ui_BaseWindow(object):
         self.toolBar_nmr.setIconSize(QtCore.QSize(24, 24))
         self.toolBar_nmr.setObjectName("toolBar_nmr")
         BaseWindow.addToolBar(QtCore.Qt.TopToolBarArea, self.toolBar_nmr)
-        self.toolBar_fit = QtWidgets.QToolBar(BaseWindow)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.toolBar_fit.sizePolicy().hasHeightForWidth())
-        self.toolBar_fit.setSizePolicy(sizePolicy)
-        self.toolBar_fit.setIconSize(QtCore.QSize(24, 24))
-        self.toolBar_fit.setObjectName("toolBar_fit")
-        BaseWindow.addToolBar(QtCore.Qt.TopToolBarArea, self.toolBar_fit)
         self.toolBar_spectrum = QtWidgets.QToolBar(BaseWindow)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
         sizePolicy.setHorizontalStretch(0)
@@ -313,8 +306,6 @@ class Ui_BaseWindow(object):
         self.actionDerivation.setObjectName("actionDerivation")
         self.actionIntegration = QtWidgets.QAction(BaseWindow)
         self.actionIntegration.setObjectName("actionIntegration")
-        self.action_cut = QtWidgets.QAction(BaseWindow)
-        self.action_cut.setObjectName("action_cut")
         self.actionMove_between_plots = QtWidgets.QAction(BaseWindow)
         self.actionMove_between_plots.setObjectName("actionMove_between_plots")
         self.actionBaseline = QtWidgets.QAction(BaseWindow)
@@ -374,6 +365,13 @@ 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.action_cut_xaxis = QtWidgets.QAction(BaseWindow)
+        self.action_cut_xaxis.setObjectName("action_cut_xaxis")
+        self.action_cut_yaxis = QtWidgets.QAction(BaseWindow)
+        self.action_cut_yaxis.setObjectName("action_cut_yaxis")
         self.menuSave.addAction(self.actionSave)
         self.menuSave.addAction(self.actionExportGraphic)
         self.menuSave.addAction(self.action_save_fit_parameter)
@@ -386,6 +384,9 @@ class Ui_BaseWindow(object):
         self.menuFile.addSeparator()
         self.menuFile.addAction(self.action_close)
         self.menuFile.addSeparator()
+        self.menuCut_to_visible_range.addSeparator()
+        self.menuCut_to_visible_range.addAction(self.action_cut_xaxis)
+        self.menuCut_to_visible_range.addAction(self.action_cut_yaxis)
         self.menuData.addAction(self.action_new_set)
         self.menuData.addAction(self.action_delete_sets)
         self.menuData.addAction(self.actionMove_between_plots)
@@ -395,7 +396,7 @@ class Ui_BaseWindow(object):
         self.menuData.addAction(self.action_sort_pts)
         self.menuData.addAction(self.actionSkip_points)
         self.menuData.addSeparator()
-        self.menuData.addAction(self.action_cut)
+        self.menuData.addAction(self.menuCut_to_visible_range.menuAction())
         self.menuData.addSeparator()
         self.menuData.addAction(self.actionChange_datatypes)
         self.menuHelp.addAction(self.actionShow_error_log)
@@ -428,6 +429,7 @@ 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)
@@ -496,7 +498,6 @@ class Ui_BaseWindow(object):
         self.toolbar_edit.addAction(self.actionShift)
         self.toolBar_nmr.addAction(self.t1action)
         self.toolBar_nmr.addAction(self.actionCalculateT1)
-        self.toolBar_fit.addAction(self.action_FitWidget)
         self.toolBar_spectrum.addAction(self.action_edit)
         self.toolBar_spectrum.addAction(self.actionPick_position)
         self.toolBar_data.addAction(self.actionConcatenate_sets)
@@ -521,6 +522,7 @@ class Ui_BaseWindow(object):
         self.menuFile.setTitle(_translate("BaseWindow", "&File"))
         self.menuSave.setTitle(_translate("BaseWindow", "&Save..."))
         self.menuData.setTitle(_translate("BaseWindow", "&Data"))
+        self.menuCut_to_visible_range.setTitle(_translate("BaseWindow", "Cut to visible range"))
         self.menuHelp.setTitle(_translate("BaseWindow", "&Help"))
         self.menuExtra.setTitle(_translate("BaseWindow", "Math"))
         self.menuNormalize.setTitle(_translate("BaseWindow", "&Normalize"))
@@ -537,7 +539,6 @@ class Ui_BaseWindow(object):
         self.toolBar.setWindowTitle(_translate("BaseWindow", "Main"))
         self.toolbar_edit.setWindowTitle(_translate("BaseWindow", "Math"))
         self.toolBar_nmr.setWindowTitle(_translate("BaseWindow", "NMR"))
-        self.toolBar_fit.setWindowTitle(_translate("BaseWindow", "Fit"))
         self.toolBar_spectrum.setWindowTitle(_translate("BaseWindow", "Spectrum"))
         self.toolBar_data.setWindowTitle(_translate("BaseWindow", "Data"))
         self.action_close.setText(_translate("BaseWindow", "&Quit"))
@@ -615,7 +616,6 @@ class Ui_BaseWindow(object):
         self.actionIntegrate.setText(_translate("BaseWindow", "Integrate"))
         self.actionDerivation.setText(_translate("BaseWindow", "Differentiation..."))
         self.actionIntegration.setText(_translate("BaseWindow", "Integration..."))
-        self.action_cut.setText(_translate("BaseWindow", "Cut to visible range"))
         self.actionMove_between_plots.setText(_translate("BaseWindow", "Move sets..."))
         self.actionBaseline.setText(_translate("BaseWindow", "Baseline..."))
         self.actionCalculateT1.setText(_translate("BaseWindow", "Calculate relaxation..."))
@@ -642,6 +642,11 @@ 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"))
+        self.action_cut_xaxis.setText(_translate("BaseWindow", "x axis"))
+        self.action_cut_xaxis.setToolTip(_translate("BaseWindow", "Remove data points outside visible x range."))
+        self.action_cut_yaxis.setText(_translate("BaseWindow", "y axis"))
+        self.action_cut_yaxis.setToolTip(_translate("BaseWindow", "Remove data points outside visible y range. Uses real part of points."))
 from ..data.datawidget.datawidget import DataWidget
 from ..data.integral_widget import IntegralWidget
 from ..data.point_select import PointSelectWidget

src/gui_qt/_py/fcreader.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/fcreader.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/fcreader.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.10
 #
-# WARNING! All changes made in this file will be lost!
+# WARNING: Any manual changes made to this file will be lost when pyuic5 is
+# run again.  Do not edit this file unless you know what you are doing.
 
 
 from PyQt5 import QtCore, QtGui, QtWidgets
@@ -47,6 +48,7 @@ class Ui_FCEval_dialog(object):
         self.verticalLayout.addWidget(self.input_box)
         self.region_box = QtWidgets.QGroupBox(FCEval_dialog)
         self.region_box.setCheckable(True)
+        self.region_box.setChecked(False)
         self.region_box.setObjectName("region_box")
         self.horizontalLayout = QtWidgets.QHBoxLayout(self.region_box)
         self.horizontalLayout.setContentsMargins(3, 3, 3, 3)
@@ -139,6 +141,7 @@ class Ui_FCEval_dialog(object):
         self.line.setObjectName("line")
         self.gridLayout.addWidget(self.line, 2, 0, 1, 2)
         self.graph_comboBox = QtWidgets.QComboBox(self.out_box)
+        self.graph_comboBox.setEnabled(False)
         self.graph_comboBox.setObjectName("graph_comboBox")
         self.gridLayout.addWidget(self.graph_comboBox, 3, 1, 1, 1)
         self.graph_checkbox = QtWidgets.QCheckBox(self.out_box)
@@ -167,8 +170,8 @@ class Ui_FCEval_dialog(object):
         self.label_6.setBuddy(self.m0_cb)
 
         self.retranslateUi(FCEval_dialog)
-        self.buttonBox.accepted.connect(FCEval_dialog.accept)
+        self.buttonBox.accepted.connect(FCEval_dialog.accept) # type: ignore
-        self.buttonBox.rejected.connect(FCEval_dialog.reject)
+        self.buttonBox.rejected.connect(FCEval_dialog.reject) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(FCEval_dialog)
 
     def retranslateUi(self, FCEval_dialog):
@@ -178,7 +181,7 @@ class Ui_FCEval_dialog(object):
         self.file_pushbutton.setText(_translate("FCEval_dialog", "Add HDF files..."))
         self.dir_pushbutton.setText(_translate("FCEval_dialog", "Add directory..."))
         self.overwrite_cb.setText(_translate("FCEval_dialog", "Overwrite prev. data"))
-        self.region_box.setTitle(_translate("FCEval_dialog", "Evaluate region (empty values default to start/end)"))
+        self.region_box.setTitle(_translate("FCEval_dialog", "Evaluate region (empty values default to values of the script)"))
         self.start_lineedit.setPlaceholderText(_translate("FCEval_dialog", "start pos in µs"))
         self.stop_lineedit.setPlaceholderText(_translate("FCEval_dialog", "end pos in µs"))
         self.fit_box.setTitle(_translate("FCEval_dialog", "Fit equation"))

src/gui_qt/_py/fitmodelwidget.py

@@ -2,7 +2,7 @@
 
 # Form implementation generated from reading ui file 'src/resources/_ui/fitmodelwidget.ui'
 #
-# Created by: PyQt5 UI code generator 5.15.9
+# Created by: PyQt5 UI code generator 5.15.10
 #
 # WARNING: Any manual changes made to this file will be lost when pyuic5 is
 # run again.  Do not edit this file unless you know what you are doing.
@@ -42,6 +42,7 @@ class Ui_FitParameter(object):
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.parameter_line.sizePolicy().hasHeightForWidth())
         self.parameter_line.setSizePolicy(sizePolicy)
+        self.parameter_line.setMaximumSize(QtCore.QSize(160, 16777215))
         self.parameter_line.setText("")
         self.parameter_line.setObjectName("parameter_line")
         self.horizontalLayout_2.addWidget(self.parameter_line)
@@ -51,6 +52,9 @@ class Ui_FitParameter(object):
         self.global_checkbox = QtWidgets.QCheckBox(FitParameter)
         self.global_checkbox.setObjectName("global_checkbox")
         self.horizontalLayout_2.addWidget(self.global_checkbox)
+        self.reset_button = QtWidgets.QPushButton(FitParameter)
+        self.reset_button.setObjectName("reset_button")
+        self.horizontalLayout_2.addWidget(self.reset_button)
         self.verticalLayout.addLayout(self.horizontalLayout_2)
         self.frame = QtWidgets.QFrame(FitParameter)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Maximum)
@@ -82,6 +86,7 @@ class Ui_FitParameter(object):
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.lineEdit.sizePolicy().hasHeightForWidth())
         self.lineEdit.setSizePolicy(sizePolicy)
+        self.lineEdit.setMaximumSize(QtCore.QSize(100, 16777215))
         self.lineEdit.setText("")
         self.lineEdit.setFrame(True)
         self.lineEdit.setAlignment(QtCore.Qt.AlignLeading|QtCore.Qt.AlignLeft|QtCore.Qt.AlignVCenter)
@@ -100,6 +105,7 @@ class Ui_FitParameter(object):
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.lineEdit_2.sizePolicy().hasHeightForWidth())
         self.lineEdit_2.setSizePolicy(sizePolicy)
+        self.lineEdit_2.setMaximumSize(QtCore.QSize(100, 16777215))
         self.lineEdit_2.setText("")
         self.lineEdit_2.setFrame(True)
         self.lineEdit_2.setObjectName("lineEdit_2")
@@ -122,6 +128,7 @@ class Ui_FitParameter(object):
         self.parameter_line.setPlaceholderText(_translate("FitParameter", "0"))
         self.fixed_check.setText(_translate("FitParameter", "Fix"))
         self.global_checkbox.setText(_translate("FitParameter", "Global"))
+        self.reset_button.setText(_translate("FitParameter", "Use global"))
         self.lineEdit.setToolTip(_translate("FitParameter", "<html><head/><body><p>Lower bound. Same bound is used for all data. Leave empty for no boundary condition.</p></body></html>"))
         self.label_3.setText(_translate("FitParameter", "Textlabel"))
         self.lineEdit_2.setToolTip(_translate("FitParameter", "<html><head/><body><p>Upper bound. Same bound is used for all data. Leave empty for no boundary condition.</p></body></html>"))

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/_py/interpol_dialog.py

@@ -1,8 +1,8 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'src/resources/_ui/interpol_dialog.ui'
+# Form implementation generated from reading ui file './nmreval/src/resources/_ui/interpol_dialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.15.9
+# Created by: PyQt5 UI code generator 5.15.10
 #
 # WARNING: Any manual changes made to this file will be lost when pyuic5 is
 # run again.  Do not edit this file unless you know what you are doing.
@@ -55,7 +55,7 @@ class Ui_Dialog(object):
         self.gridLayout.addWidget(self.interp_comboBox, 4, 1, 1, 1)
         self.buttonBox = QtWidgets.QDialogButtonBox(Dialog)
         self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
-        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
+        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Apply|QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
         self.buttonBox.setObjectName("buttonBox")
         self.gridLayout.addWidget(self.buttonBox, 12, 0, 1, 2)
         self.line = QtWidgets.QFrame(Dialog)
@@ -132,8 +132,6 @@ class Ui_Dialog(object):
         self.label_8.setBuddy(self.dest_combobox)
 
         self.retranslateUi(Dialog)
-        self.buttonBox.accepted.connect(Dialog.accept) # type: ignore
-        self.buttonBox.rejected.connect(Dialog.reject) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(Dialog)
         Dialog.setTabOrder(self.listWidget, self.ylog_checkBox)
         Dialog.setTabOrder(self.ylog_checkBox, self.interp_comboBox)

src/gui_qt/_py/smoothdialog.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/smoothdialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/smoothdialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.10
 #
-# WARNING! All changes made in this file will be lost!
+# WARNING: Any manual changes made to this file will be lost when pyuic5 is
+# run again.  Do not edit this file unless you know what you are doing.
 
 
 from PyQt5 import QtCore, QtGui, QtWidgets
@@ -17,9 +18,37 @@ class Ui_SmoothDialog(object):
         self.gridLayout = QtWidgets.QGridLayout(SmoothDialog)
         self.gridLayout.setSpacing(3)
         self.gridLayout.setObjectName("gridLayout")
+        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
+        self.gridLayout.addItem(spacerItem, 7, 0, 1, 1)
         self.frac_label = QtWidgets.QLabel(SmoothDialog)
         self.frac_label.setObjectName("frac_label")
-        self.gridLayout.addWidget(self.frac_label, 1, 0, 1, 1)
+        self.gridLayout.addWidget(self.frac_label, 2, 0, 1, 1)
+        self.line = QtWidgets.QFrame(SmoothDialog)
+        self.line.setFrameShape(QtWidgets.QFrame.HLine)
+        self.line.setFrameShadow(QtWidgets.QFrame.Sunken)
+        self.line.setObjectName("line")
+        self.gridLayout.addWidget(self.line, 5, 0, 1, 2)
+        self.widget = QtWidgets.QWidget(SmoothDialog)
+        self.widget.setObjectName("widget")
+        self.horizontalLayout_2 = QtWidgets.QHBoxLayout(self.widget)
+        self.horizontalLayout_2.setContentsMargins(0, 0, 0, 0)
+        self.horizontalLayout_2.setSpacing(3)
+        self.horizontalLayout_2.setObjectName("horizontalLayout_2")
+        self.label = QtWidgets.QLabel(self.widget)
+        self.label.setObjectName("label")
+        self.horizontalLayout_2.addWidget(self.label)
+        self.polynom_spinBox = QtWidgets.QSpinBox(self.widget)
+        self.polynom_spinBox.setMinimum(1)
+        self.polynom_spinBox.setMaximum(3)
+        self.polynom_spinBox.setObjectName("polynom_spinBox")
+        self.horizontalLayout_2.addWidget(self.polynom_spinBox)
+        self.gridLayout.addWidget(self.widget, 3, 0, 1, 2)
+        self.y_checkBox = QtWidgets.QCheckBox(SmoothDialog)
+        self.y_checkBox.setObjectName("y_checkBox")
+        self.gridLayout.addWidget(self.y_checkBox, 6, 1, 1, 1)
+        self.x_checkBox = QtWidgets.QCheckBox(SmoothDialog)
+        self.x_checkBox.setObjectName("x_checkBox")
+        self.gridLayout.addWidget(self.x_checkBox, 6, 0, 1, 1)
         self.widget_2 = QtWidgets.QWidget(SmoothDialog)
         self.widget_2.setObjectName("widget_2")
         self.horizontalLayout_3 = QtWidgets.QHBoxLayout(self.widget_2)
@@ -35,37 +64,17 @@ class Ui_SmoothDialog(object):
         self.iter_spinBox.setProperty("value", 1)
         self.iter_spinBox.setObjectName("iter_spinBox")
         self.horizontalLayout_3.addWidget(self.iter_spinBox)
-        self.gridLayout.addWidget(self.widget_2, 3, 0, 1, 2)
+        self.gridLayout.addWidget(self.widget_2, 4, 0, 1, 2)
-        self.line = QtWidgets.QFrame(SmoothDialog)
-        self.line.setFrameShape(QtWidgets.QFrame.HLine)
-        self.line.setFrameShadow(QtWidgets.QFrame.Sunken)
-        self.line.setObjectName("line")
-        self.gridLayout.addWidget(self.line, 4, 0, 1, 2)
-        self.buttonBox = QtWidgets.QDialogButtonBox(SmoothDialog)
-        self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
-        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Apply|QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
-        self.buttonBox.setObjectName("buttonBox")
-        self.gridLayout.addWidget(self.buttonBox, 7, 0, 1, 2)
-        self.widget = QtWidgets.QWidget(SmoothDialog)
-        self.widget.setObjectName("widget")
-        self.horizontalLayout_2 = QtWidgets.QHBoxLayout(self.widget)
-        self.horizontalLayout_2.setContentsMargins(0, 0, 0, 0)
-        self.horizontalLayout_2.setSpacing(3)
-        self.horizontalLayout_2.setObjectName("horizontalLayout_2")
-        self.label = QtWidgets.QLabel(self.widget)
-        self.label.setObjectName("label")
-        self.horizontalLayout_2.addWidget(self.label)
-        self.polynom_spinBox = QtWidgets.QSpinBox(self.widget)
-        self.polynom_spinBox.setMinimum(1)
-        self.polynom_spinBox.setMaximum(3)
-        self.polynom_spinBox.setObjectName("polynom_spinBox")
-        self.horizontalLayout_2.addWidget(self.polynom_spinBox)
-        self.gridLayout.addWidget(self.widget, 2, 0, 1, 2)
         self.frac_spinBox = QtWidgets.QSpinBox(SmoothDialog)
         self.frac_spinBox.setMinimum(1)
         self.frac_spinBox.setMaximum(999)
         self.frac_spinBox.setObjectName("frac_spinBox")
-        self.gridLayout.addWidget(self.frac_spinBox, 1, 1, 1, 1)
+        self.gridLayout.addWidget(self.frac_spinBox, 2, 1, 1, 1)
+        self.buttonBox = QtWidgets.QDialogButtonBox(SmoothDialog)
+        self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
+        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Apply|QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
+        self.buttonBox.setObjectName("buttonBox")
+        self.gridLayout.addWidget(self.buttonBox, 8, 0, 1, 2)
         self.comboBox = QtWidgets.QComboBox(SmoothDialog)
         self.comboBox.setObjectName("comboBox")
         self.comboBox.addItem("")
@@ -77,22 +86,17 @@ class Ui_SmoothDialog(object):
         self.comboBox.addItem("")
         self.comboBox.addItem("")
         self.comboBox.addItem("")
-        self.gridLayout.addWidget(self.comboBox, 0, 0, 1, 2)
+        self.gridLayout.addWidget(self.comboBox, 1, 0, 1, 2)
-        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
+        self.label_2 = QtWidgets.QLabel(SmoothDialog)
-        self.gridLayout.addItem(spacerItem, 6, 0, 1, 1)
+        self.label_2.setObjectName("label_2")
-        self.y_checkBox = QtWidgets.QCheckBox(SmoothDialog)
+        self.gridLayout.addWidget(self.label_2, 0, 0, 1, 2)
-        self.y_checkBox.setObjectName("y_checkBox")
-        self.gridLayout.addWidget(self.y_checkBox, 5, 1, 1, 1)
-        self.x_checkBox = QtWidgets.QCheckBox(SmoothDialog)
-        self.x_checkBox.setObjectName("x_checkBox")
-        self.gridLayout.addWidget(self.x_checkBox, 5, 0, 1, 1)
         self.frac_label.setBuddy(self.frac_spinBox)
-        self.label_3.setBuddy(self.iter_spinBox)
         self.label.setBuddy(self.polynom_spinBox)
+        self.label_3.setBuddy(self.iter_spinBox)
 
         self.retranslateUi(SmoothDialog)
-        self.buttonBox.accepted.connect(SmoothDialog.accept)
+        self.buttonBox.accepted.connect(SmoothDialog.accept) # type: ignore
-        self.buttonBox.rejected.connect(SmoothDialog.reject)
+        self.buttonBox.rejected.connect(SmoothDialog.reject) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(SmoothDialog)
         SmoothDialog.setTabOrder(self.comboBox, self.frac_spinBox)
         SmoothDialog.setTabOrder(self.frac_spinBox, self.polynom_spinBox)
@@ -104,9 +108,11 @@ class Ui_SmoothDialog(object):
         _translate = QtCore.QCoreApplication.translate
         SmoothDialog.setWindowTitle(_translate("SmoothDialog", "1D smoothing filter"))
         self.frac_label.setText(_translate("SmoothDialog", "Window length"))
-        self.label_3.setText(_translate("SmoothDialog", "Iterations"))
         self.label.setText(_translate("SmoothDialog", "Polynomial degree"))
         self.polynom_spinBox.setToolTip(_translate("SmoothDialog", "Deg"))
+        self.y_checkBox.setText(_translate("SmoothDialog", "y log-spaced?"))
+        self.x_checkBox.setText(_translate("SmoothDialog", "x log-spaced?"))
+        self.label_3.setText(_translate("SmoothDialog", "Iterations"))
         self.frac_spinBox.setToolTip(_translate("SmoothDialog", "<html><head/><body><p>Number of data points used as smoothing window.</p></body></html>"))
         self.comboBox.setItemText(0, _translate("SmoothDialog", "Moving mean"))
         self.comboBox.setItemText(1, _translate("SmoothDialog", "Savitzky-Golay"))
@@ -117,5 +123,4 @@ class Ui_SmoothDialog(object):
         self.comboBox.setItemText(6, _translate("SmoothDialog", "Moving maximum"))
         self.comboBox.setItemText(7, _translate("SmoothDialog", "Moving minimum"))
         self.comboBox.setItemText(8, _translate("SmoothDialog", "Moving sum"))
-        self.y_checkBox.setText(_translate("SmoothDialog", "y log-spaced?"))
+        self.label_2.setText(_translate("SmoothDialog", "<html><head/><body><p><span style=\" font-weight:600;\">Note:</span> Sets must be sorted for correct results</p></body></html>"))
-        self.x_checkBox.setText(_translate("SmoothDialog", "x log-spaced?"))

src/gui_qt/data/container.py

@@ -300,10 +300,12 @@ class ExperimentContainer(QtCore.QObject):
             self._relations.pop(relation_type)
 
     def _update_actions(self):
-        self.actions.update({'sort': self._data.sort,
+        self.actions.update({
-                             'cut': self._data.cut,
+            'sort': self._data.sort,
-                             'norm': self._data.normalize,
+            'cut': self._data.cut,
-                             'center': self.center})
+            'norm': self._data.normalize,
+            'center': self.center,
+        })
 
     @plot_update
     def update(self, opts: dict):
@@ -311,9 +313,11 @@ class ExperimentContainer(QtCore.QObject):
 
     def get_properties(self) -> dict:
         props = OrderedDict()
-        props['General'] = OrderedDict([('Name', self.name),
+        props['General'] = OrderedDict([
-                                        ('Value', str(self.value)),
+            ('Name', self.name),
-                                        ('Group', str(self.group))])
+            ('Value', str(self.value)),
+            ('Group', str(self.group)),
+        ])
         props['Symbol'] = OrderedDict()
         props['Line'] = OrderedDict()
 
@@ -480,10 +484,12 @@ class ExperimentContainer(QtCore.QObject):
         else:
             prefix = f'g[{i}].s[{j}].'
 
-        namespace = {prefix + 'x': (self.x, 'x values'),
+        namespace = {
-                     prefix + 'y': [self.y, 'y values'],
+            prefix + 'x': (self.x, 'x values'),
-                     prefix + 'y_err': (self.y_err, 'y error values'),
+            prefix + 'y': [self.y, 'y values'],
-                     prefix + 'value': (self.value, str(self.value))}
+            prefix + 'y_err': (self.y_err, 'y error values'),
+            prefix + 'value': (self.value, str(self.value)),
+        }
 
         if len(self._fits) == 1:
             namespace.update({

src/gui_qt/data/datawidget/datawidget.py

@@ -17,7 +17,7 @@ class DataTree(QtWidgets.QTreeWidget):
     moveItem = QtCore.pyqtSignal(list, str, str, int)  # items, from, to, new row
     copyItem = QtCore.pyqtSignal(list, str)
     saveFits = QtCore.pyqtSignal(list)
-    extendFits = QtCore.pyqtSignal(list)
+    extendFits = QtCore.pyqtSignal(list, bool)
 
     # noinspection PyUnresolvedReferences
     def __init__(self, parent=None):
@@ -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:
@@ -455,7 +465,7 @@ class DataTree(QtWidgets.QTreeWidget):
         del_action = menu.addAction('Exterminate sets')
         cp_action = menu.addAction('Replicate sets')
         cat_action = menu.addAction('Join us!')
-        plt_action = save_action = extend_action = None
+        plt_action = save_action = extend_action = subfit_action = None
         menu.addSeparator()
         col_menu = menu.addMenu('Color cycle')
         for c in available_cycles.keys():
@@ -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
 
@@ -487,6 +497,7 @@ class DataTree(QtWidgets.QTreeWidget):
             plt_action = menu.addAction('Plot fit parameter')
             save_action = menu.addAction('Save fit parameter')
             extend_action = menu.addAction('Extrapolate fit')
+            subfit_action = menu.addAction('Plot partial functions')
 
         action = menu.exec(evt.globalPos())
 
@@ -494,6 +505,9 @@ class DataTree(QtWidgets.QTreeWidget):
         for gid, sets in idx.items():
             s.extend(sets)
 
+        if action is None:
+            return
+
         if action == del_action:
             self.management.delete_sets(s)
 
@@ -511,7 +525,10 @@ class DataTree(QtWidgets.QTreeWidget):
             self.saveFits.emit(s)
 
         elif action == extend_action:
-            self.extendFits.emit(s)
+            self.extendFits.emit(s, False)
+
+        elif action == subfit_action:
+            self.extendFits.emit(s, True)
 
         elif action.parent() == col_menu:
             self.management.set_cycle(s, action.text())
@@ -523,7 +540,7 @@ 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 +553,10 @@ 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 +611,7 @@ 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 +620,23 @@ 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/signaledit/phase_dialog.py

@@ -413,12 +413,12 @@ class QPreviewDialog(QtWidgets.QDialog, Ui_ApodEdit):
 
         vb = self.time_graph.getPlotItem().getViewBox()
         vb.disableAutoRange(axis=vb.YAxis)
-
+        if self._all_time is not None:
-        self.zerofill_box.setVisible(self._all_time)
+            self.zerofill_box.setVisible(self._all_time)
-        self.apod_box.setVisible(self._all_time)
+            self.apod_box.setVisible(self._all_time)
-        self.shift_box.setVisible(self._all_time)
+            self.shift_box.setVisible(self._all_time)
-        self.time_graph.setVisible(self._all_time)
+            self.time_graph.setVisible(self._all_time)
-        self.logtime_widget.setVisible(self._all_time)
+            self.logtime_widget.setVisible(self._all_time)
 
         self._temp_baseline = self._temp_baseline_time if self._all_time else self._temp_baseline_freq
         self._temp_fft = self._temp_fft_time if self._all_time else self._temp_fft_freq

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):
@@ -35,13 +35,13 @@ 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')
+                                       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')
+                                       pen=None, symbolPen='#dcdcdc', symbolBrush='#dcdcdc')
 
     def __call__(self, items: dict):
         self.items = items
@@ -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)
@@ -382,6 +385,6 @@ class ValueModel(QtCore.QAbstractTableModel):
     @staticmethod
     def as_string(value) -> str:
         if isinstance(value, complex):
-            return f'{value.real:.8g}{value.imag:+.8g}j'
+            return f'{value.real:.13g}{value.imag:+.13g}j'
         else:
-            return f'{value:.8g}'
+            return f'{value:.13g}'

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_forms.py

@@ -1,138 +1,11 @@
 from __future__ import annotations
 
-from nmreval.utils.text import convert
-
 from ..Qt import QtCore, QtWidgets, QtGui
-from .._py.fitmodelwidget import Ui_FitParameter
 from .._py.save_fitmodel_dialog import Ui_SaveDialog
 from ..lib.iconloading import get_icon
 from ..lib.tables import TableWidget
 
 
-class FitModelWidget(QtWidgets.QWidget, Ui_FitParameter):
-    """
-    Widget to show a global parameter
-    """
-
-    value_requested = QtCore.pyqtSignal(object)
-    value_changed = QtCore.pyqtSignal(str)
-    state_changed = QtCore.pyqtSignal()
-    replace_single_value = QtCore.pyqtSignal(object)
-
-    def __init__(self, label: str = 'Fitparameter', parent=None, fixed: bool = False):
-        super().__init__(parent)
-        self.setupUi(self)
-
-        self.name = label
-
-        self.parametername.setText(convert(label) + ' ')
-
-        self.parameter_line.setText('1')
-        self.parameter_line.setMaximumWidth(160)
-        self.lineEdit.setMaximumWidth(100)
-        self.lineEdit_2.setMaximumWidth(100)
-
-        self.label_3.setText(f'< {convert(label)} <')
-
-        self.checkBox.stateChanged.connect(self.enableBounds)
-        self.global_checkbox.stateChanged.connect(lambda: self.state_changed.emit())
-        self.parameter_line.editingFinished.connect(self.update_parameter)
-        self.parameter_line.values_requested.connect(lambda: self.value_requested.emit(self))
-        self.parameter_line.replace_single_values.connect(lambda: self.replace_single_value.emit(None))
-        self.parameter_line.editingFinished.connect(lambda: self.value_changed.emit(self.parameter_line.text()))
-        self.fixed_check.toggled.connect(self.set_fixed)
-
-        if fixed:
-            self.fixed_check.hide()
-
-        self.parameter_pos = None
-        self.func_idx = None
-
-        self._linetext = '1'
-
-        self.menu = QtWidgets.QMenu(self)
-
-    def set_parameter_string(self, p: str):
-        self.parameter_line.setText(p)
-        self.parameter_line.setToolTip(p)
-
-    def set_bounds(self, lb: float, ub: float, cbox: bool = True):
-        self.checkBox.setCheckState(QtCore.Qt.Checked if cbox else QtCore.Qt.Unchecked)
-        for val, bds_line in [(lb, self.lineEdit), (ub, self.lineEdit_2)]:
-            if val is not None:
-                bds_line.setText(str(val))
-            else:
-                bds_line.setText('')
-
-    def enableBounds(self, value: int):
-        self.lineEdit.setEnabled(value == 2)
-        self.lineEdit_2.setEnabled(value == 2)
-
-    def set_parameter(self, p: float | None, bds: tuple[float, float, bool] = None,
-                      fixed: bool = None, glob: bool = None):
-        ptext = f'{p:.4g}'
-
-        self.set_parameter_string(ptext)
-
-        if bds is not None:
-            self.set_bounds(*bds)
-
-        if fixed is not None:
-            self.fixed_check.setCheckState(QtCore.Qt.CheckState.Unchecked if fixed else QtCore.Qt.CheckState.Checked)
-
-        if glob is not None:
-            self.global_checkbox.setCheckState(QtCore.Qt.CheckState.Checked if glob else QtCore.Qt.CheckState.Unchecked)
-
-    def get_parameter(self):
-        try:
-            p = float(self.parameter_line.text().replace(',', '.'))
-        except ValueError:
-            p = self.parameter_line.text().replace(',', '.')
-
-        if self.checkBox.isChecked():
-            lb_text = self.lineEdit.text()
-            lb = None
-            if lb_text:
-                try:
-                    lb = float(lb_text.replace(',', '.'))
-                except ValueError:
-                    lb = lb_text
-
-            ub_text = self.lineEdit_2.text()
-            rb = None
-            if ub_text:
-                try:
-                    rb = float(ub_text.replace(',', '.'))
-                except ValueError:
-                    rb = ub_text
-        else:
-            lb = rb = None
-
-        bounds = (lb, rb)
-
-        return p, bounds, not self.fixed_check.isChecked(), self.global_checkbox.isChecked()
-
-    @QtCore.pyqtSlot(bool)
-    def set_fixed(self, state: bool):
-        # self.global_checkbox.setVisible(not state)
-        self.frame.setVisible(not state)
-
-    @QtCore.pyqtSlot()
-    def update_parameter(self):
-        new_value = self.parameter_line.text()
-        if not new_value:
-            self.parameter_line.setText('1')
-
-        try:
-            float(new_value)
-            is_text = False
-        except ValueError:
-            is_text = True
-            self.global_checkbox.setCheckState(False)
-
-        self.set_fixed(is_text or self.fixed_check.isChecked())
-
-
 class QSaveModelDialog(QtWidgets.QDialog, Ui_SaveDialog):
     def __init__(self, types=None, parent=None):
         super().__init__(parent=parent)
@@ -172,30 +45,37 @@ class FitModelTree(QtWidgets.QTreeWidget):
     treeChanged = QtCore.pyqtSignal()
     itemRemoved = QtCore.pyqtSignal(int)
 
-    counterRole = QtCore.Qt.UserRole + 1
+    counterRole = QtCore.Qt.ItemDataRole.UserRole + 1
-    operatorRole = QtCore.Qt.UserRole + 2
+    operatorRole = QtCore.Qt.ItemDataRole.UserRole + 2
 
     def __init__(self, parent=None):
         super().__init__(parent=parent)
         self.setHeaderHidden(True)
         self.setDragEnabled(True)
         self.setDragDropMode(QtWidgets.QTreeWidget.InternalMove)
-        self.setDefaultDropAction(QtCore.Qt.MoveAction)
+        self.setDefaultDropAction(QtCore.Qt.DropAction.MoveAction)
 
         self.itemSelectionChanged.connect(lambda: self.treeChanged.emit())
 
     def keyPressEvent(self, evt):
-        operators = [QtCore.Qt.Key_Plus, QtCore.Qt.Key_Asterisk,
+        operators = [
-                     QtCore.Qt.Key_Minus, QtCore.Qt.Key_Slash]
+            QtCore.Qt.Key.Key_Plus,
+            QtCore.Qt.Key.Key_Asterisk,
+            QtCore.Qt.Key.Key_Minus,
+            QtCore.Qt.Key.Key_Slash
+        ]
 
-        if evt.key() == QtCore.Qt.Key_Delete:
+        if evt.key() == QtCore.Qt.Key.Key_Delete:
             for item in self.selectedItems():
                 self.remove_function(item)
 
-        elif evt.key() == QtCore.Qt.Key_Space:
+        elif evt.key() == QtCore.Qt.Key.Key_Space:
-            for item in self.treeWidget.selectedItems():
+            for item in self.selectedItems():
-                item.setCheckState(0, QtCore.Qt.Checked) if item.checkState(
+                cs = item.checkState(0)
-                    0) == QtCore.Qt.Unchecked else item.setCheckState(0, QtCore.Qt.Unchecked)
+                if cs == QtCore.Qt.CheckState.Unchecked:
+                    item.setCheckState(0, QtCore.Qt.CheckState.Checked)
+                else:
+                    item.setCheckState(0, QtCore.Qt.CheckState.Unchecked)
 
         elif evt.key() in operators:
             idx = operators.index(evt.key())
@@ -246,7 +126,7 @@ class FitModelTree(QtWidgets.QTreeWidget):
                 color = QtGui.QColor(color)
 
         it = QtWidgets.QTreeWidgetItem()
-        it.setData(0, QtCore.Qt.UserRole, idx)
+        it.setData(0, QtCore.Qt.ItemDataRole.UserRole, idx)
         it.setData(0, self.counterRole, cnt)
         it.setData(0, self.operatorRole, op)
         it.setText(0, name)
@@ -257,7 +137,7 @@ class FitModelTree(QtWidgets.QTreeWidget):
         it.setForeground(0, QtGui.QBrush(color))
 
         it.setIcon(0, get_icon(self.icons[op]))
-        it.setCheckState(0, QtCore.Qt.Checked if active else QtCore.Qt.Unchecked)
+        it.setCheckState(0, QtCore.Qt.CheckState.Checked if active else QtCore.Qt.CheckState.Unchecked)
 
         if parent is None:
             self.addTopLevelItem(it)
@@ -277,7 +157,7 @@ class FitModelTree(QtWidgets.QTreeWidget):
     def get_selected(self):
         try:
             it = self.selectedItems()[0]
-            function_nr = it.data(0, QtCore.Qt.UserRole)
+            function_nr = it.data(0, QtCore.Qt.ItemDataRole.UserRole)
             idx = it.data(0, self.counterRole)
 
         except IndexError:
@@ -300,10 +180,10 @@ class FitModelTree(QtWidgets.QTreeWidget):
             it = parent.child(i)
 
             child = {
-                'idx': it.data(0, QtCore.Qt.UserRole),
+                'idx': it.data(0, QtCore.Qt.ItemDataRole.UserRole),
                 'op': it.data(0, self.operatorRole),
                 'pos': pos,
-                'active': (it.checkState(0) == QtCore.Qt.Checked),
+                'active': (it.checkState(0) == QtCore.Qt.CheckState.Checked),
                 'children': []
             }
 
@@ -371,8 +251,8 @@ class FitTableWidget(TableWidget):
 
         for (sid, name) in set_ids:
             item = QtWidgets.QTableWidgetItem(name)
-            item.setCheckState(QtCore.Qt.Checked)
+            item.setCheckState(QtCore.Qt.CheckState.Checked)
-            item.setData(QtCore.Qt.UserRole+1, sid)
+            item.setData(QtCore.Qt.ItemDataRole.UserRole+1, sid)
             row = self.rowCount()
             self.setRowCount(row+1)
             self.setItem(row, 0, item)
@@ -390,15 +270,15 @@ class FitTableWidget(TableWidget):
 
         for i in range(self.rowCount()):
             item = self.item(i, 0)
-            if item.checkState() == QtCore.Qt.Checked:
+            if item.checkState() == QtCore.Qt.CheckState.Checked:
                 mod = self.cellWidget(i, 1).currentData()
                 if mod is None:
                     mod = default
 
                 if include_name:
-                    arg = (item.data(QtCore.Qt.UserRole+1), item.text())
+                    arg = (item.data(QtCore.Qt.ItemDataRole.UserRole+1), item.text())
                 else:
-                    arg = item.data(QtCore.Qt.UserRole+1)
+                    arg = item.data(QtCore.Qt.ItemDataRole.UserRole+1)
 
                 if mod not in data:
                     data[mod] = []
@@ -411,8 +291,8 @@ class FitTableWidget(TableWidget):
         for i in range(self.rowCount()):
             item = self.item(i, 0)
             if include_name:
-                ret_val.append((item.data(QtCore.Qt.UserRole+1), item.text()))
+                ret_val.append((item.data(QtCore.Qt.ItemDataRole.UserRole+1), item.text()))
             else:
-                ret_val.append(item.data(QtCore.Qt.UserRole+1))
+                ret_val.append(item.data(QtCore.Qt.ItemDataRole.UserRole+1))
 
         return ret_val

src/gui_qt/fit/fit_parameter.py

@@ -1,14 +1,12 @@
 from __future__ import annotations
 
-from typing import Optional
-
 from nmreval.fit.parameter import Parameter
 from nmreval.utils.text import convert
 
 from ..Qt import QtWidgets, QtCore, QtGui
 from .._py.fitfuncwidget import Ui_FormFit
+from .._py.fitmodelwidget import Ui_FitParameter
 from ..lib.forms import SelectionWidget
-from .fit_forms import FitModelWidget
 
 
 class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
@@ -30,16 +28,15 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         self.scrollwidget2.setLayout(QtWidgets.QVBoxLayout())
 
     def eventFilter(self, src: QtCore.QObject, evt: QtCore.QEvent):
+        modifiers = QtCore.Qt.KeyboardModifier.ControlModifier | QtCore.Qt.KeyboardModifier.ShiftModifier
         if isinstance(evt, QtGui.QKeyEvent):
-            if (evt.key() == QtCore.Qt.Key_Right) and \
+            if (evt.key() == QtCore.Qt.Key.Key_Right) and (evt.modifiers() == modifiers):
-                    (evt.modifiers() == QtCore.Qt.ControlModifier | QtCore.Qt.ShiftModifier):
                 self.change_single_parameter(src.value, sender=src)
                 self.select_next_preview(1)
 
                 return True
 
-            elif (evt.key() == QtCore.Qt.Key_Left) and \
+            elif (evt.key() == QtCore.Qt.Key.Key_Left) and (evt.modifiers() == modifiers):
-                    (evt.modifiers() == QtCore.Qt.ControlModifier | QtCore.Qt.ShiftModifier):
                 self.change_single_parameter(src.value, sender=src)
                 self.select_next_preview(-1)
 
@@ -65,7 +62,7 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         self.glob_values = [1] * len(func.params)
 
         for k, v in enumerate(func.params):
-            widgt = FitModelWidget(label=v, parent=self.scrollwidget)
+            widgt = ParameterGlobalWidget(name=v, parent=self.scrollwidget)
             widgt.parameter_pos = k
             widgt.func_idx = idx
             try:
@@ -95,7 +92,7 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         for w1, w2 in zip(self.global_parameter, self.data_parameter):
             w1.parametername.setFixedSize(self.max_width)
             w1.checkBox.setFixedSize(self.max_width)
-            w2.label.setFixedSize(self.max_width)
+            w2.parametername.setFixedSize(self.max_width)
 
         if hasattr(func, 'choices') and func.choices is not None:
             cbox = func.choices
@@ -175,7 +172,7 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         # disable single parameter if it is set global, enable if global is unset
         widget = self.sender()
         idx = self.global_parameter.index(widget)
-        enable = (widget.global_checkbox.checkState() == QtCore.Qt.Unchecked)
+        enable = (widget.global_checkbox.checkState() == QtCore.Qt.CheckState.Unchecked)
         self.data_parameter[idx].setEnabled(enable)
 
     def select_next_preview(self, direction):
@@ -215,7 +212,7 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         param_general = []
 
         for g in self.global_parameter:
-            if isinstance(g, FitModelWidget):
+            if isinstance(g, ParameterGlobalWidget):
                 p_i, bds_i, fixed_i, global_i = g.get_parameter()
                 parameter_i = Parameter(name=g.name, value=p_i, lb=bds_i[0], ub=bds_i[1], var=fixed_i)
                 param_general.append(parameter_i)
@@ -236,7 +233,7 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
             p = []
 
             for i, (p_i, g) in enumerate(zip(parameter, self.global_parameter)):
-                if isinstance(g, FitModelWidget):
+                if isinstance(g, ParameterGlobalWidget):
                     if (p_i is None) or is_global[i]:
                         # set has no oen value
                         p.append(param_general[i].copy())
@@ -303,8 +300,8 @@ class ParameterSingleWidget(QtWidgets.QWidget):
         self._init_ui()
 
         self.name = name
-        self.label.setText(convert(name))
+        self.parametername.setText(convert(name))
-        self.label.setToolTip('If this is bold then this parameter is only for this data. '
+        self.parametername.setToolTip('If this is bold then this parameter is only for this data. '
                               'Otherwise, the general parameter is used and displayed')
 
         # self.value_line.setValidator(QtGui.QDoubleValidator())
@@ -316,8 +313,8 @@ class ParameterSingleWidget(QtWidgets.QWidget):
         layout.setContentsMargins(2, 2, 2, 2)
         layout.setSpacing(2)
 
-        self.label = QtWidgets.QLabel(self)
+        self.parametername = QtWidgets.QLabel(self)
-        layout.addWidget(self.label)
+        layout.addWidget(self.parametername)
 
         layout.addSpacerItem(QtWidgets.QSpacerItem(0, 0, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum))
 
@@ -347,6 +344,133 @@ class ParameterSingleWidget(QtWidgets.QWidget):
 
     def show_as_local_parameter(self, is_local: bool):
         if is_local:
-            self.label.setStyleSheet('font-weight: bold;')
+            self.parametername.setStyleSheet('font-weight: bold;')
         else:
-            self.label.setStyleSheet('')
+            self.parametername.setStyleSheet('')
+
+
+class ParameterGlobalWidget(QtWidgets.QWidget, Ui_FitParameter):
+    """
+    Widget to show a global parameter
+    """
+
+    value_requested = QtCore.pyqtSignal(object)
+    value_changed = QtCore.pyqtSignal(str)
+    state_changed = QtCore.pyqtSignal()
+    replace_single_value = QtCore.pyqtSignal(object)
+
+    def __init__(self, name: str = 'Fitparameter', parent=None, fixed: bool = False):
+        super().__init__(parent)
+        self.setupUi(self)
+
+        self.name = name
+        self.reset_button.setVisible(False)
+
+        self.parametername.setText(convert(name) + ' ')
+
+        self.parameter_line.setText('1')
+        self.parameter_line.setMaximumWidth(160)
+        self.lineEdit.setMaximumWidth(100)
+        self.lineEdit_2.setMaximumWidth(100)
+
+        self.label_3.setText(f'< {convert(name)} <')
+
+        self.checkBox.stateChanged.connect(self.enableBounds)
+        self.global_checkbox.stateChanged.connect(lambda: self.state_changed.emit())
+        self.parameter_line.editingFinished.connect(self.update_parameter)
+        self.parameter_line.values_requested.connect(lambda: self.value_requested.emit(self))
+        self.parameter_line.replace_single_values.connect(lambda: self.replace_single_value.emit(None))
+        self.parameter_line.editingFinished.connect(lambda: self.value_changed.emit(self.parameter_line.text()))
+        self.fixed_check.toggled.connect(self.set_fixed)
+
+        if fixed:
+            self.fixed_check.hide()
+
+        self.reset_button.setVisible(False)
+
+        self.parameter_pos = None
+        self.func_idx = None
+
+        self._linetext = '1'
+
+        self.menu = QtWidgets.QMenu(self)
+
+    def set_parameter_string(self, p: str):
+        self.parameter_line.setText(p)
+        self.parameter_line.setToolTip(p)
+
+    def set_bounds(self, lb: float, ub: float, cbox: bool = True):
+        self.checkBox.setCheckState(QtCore.Qt.CheckState.Checked if cbox else QtCore.Qt.CheckState.Unchecked)
+        for val, bds_line in [(lb, self.lineEdit), (ub, self.lineEdit_2)]:
+            if val is not None:
+                bds_line.setText(str(val))
+            else:
+                bds_line.setText('')
+
+    def enableBounds(self, value: int):
+        self.lineEdit.setEnabled(value == 2)
+        self.lineEdit_2.setEnabled(value == 2)
+
+    def set_parameter(self, p: float | None, bds: tuple[float, float, bool] = None,
+                      fixed: bool = None, glob: bool = None):
+        ptext = f'{p:.4g}'
+
+        self.set_parameter_string(ptext)
+
+        if bds is not None:
+            self.set_bounds(*bds)
+
+        if fixed is not None:
+            self.fixed_check.setCheckState(QtCore.Qt.CheckState.Unchecked if fixed else QtCore.Qt.CheckState.Checked)
+
+        if glob is not None:
+            self.global_checkbox.setCheckState(QtCore.Qt.CheckState.Checked if glob else QtCore.Qt.CheckState.Unchecked)
+
+    def get_parameter(self):
+        try:
+            p = float(self.parameter_line.text().replace(',', '.'))
+        except ValueError:
+            p = self.parameter_line.text().replace(',', '.')
+
+        if self.checkBox.isChecked():
+            lb_text = self.lineEdit.text()
+            lb = None
+            if lb_text:
+                try:
+                    lb = float(lb_text.replace(',', '.'))
+                except ValueError:
+                    lb = lb_text
+
+            ub_text = self.lineEdit_2.text()
+            rb = None
+            if ub_text:
+                try:
+                    rb = float(ub_text.replace(',', '.'))
+                except ValueError:
+                    rb = ub_text
+        else:
+            lb = rb = None
+
+        bounds = (lb, rb)
+
+        return p, bounds, not self.fixed_check.isChecked(), self.global_checkbox.isChecked()
+
+    @QtCore.pyqtSlot(bool)
+    def set_fixed(self, state: bool):
+        # self.global_checkbox.setVisible(not state)
+        self.frame.setVisible(not state)
+
+    @QtCore.pyqtSlot()
+    def update_parameter(self):
+        new_value = self.parameter_line.text()
+        if not new_value:
+            self.parameter_line.setText('1')
+
+        try:
+            float(new_value)
+            is_text = False
+        except ValueError:
+            is_text = True
+            self.global_checkbox.setCheckState(False)
+
+        self.set_fixed(is_text or self.fixed_check.isChecked())

src/gui_qt/fit/fit_toolbar.py

@@ -0,0 +1,99 @@
+from ..Qt import QtWidgets, QtGui, QtCore
+from ..lib.iconloading import get_icon
+from ..lib.pg_objects import RegionItem
+
+
+class FitToolbar(QtWidgets.QToolBar):
+    def __init__(
+            self,
+            fitaction: QtWidgets.QAction,
+            limit_menu: QtWidgets.QMenu,
+            parent=None,
+    ):
+        super().__init__('Fit', parent=parent)
+
+        self.fit_action = fitaction
+        self.region = RegionItem()
+        self.addAction(fitaction)
+
+        self.fitlim_button = QtWidgets.QToolButton(self)
+        self.fitlim_button.setMenu(limit_menu)
+        self.fitlim_button.setPopupMode(self.fitlim_button.InstantPopup)
+        self.fitlim_button.setIcon(get_icon('fit_region'))
+        self.addWidget(self.fitlim_button)
+
+        self.label = QtWidgets.QLabel(self)
+        self.label.setText('L: ')
+        self.addWidget(self.label)
+        self.label.setEnabled(False)
+
+        self.lineedit = QtWidgets.QLineEdit(self)
+        self.lineedit.setValidator(QtGui.QDoubleValidator())
+        self.lineedit.setMaximumWidth(92)
+        self.addWidget(self.lineedit)
+        self.lineedit.setEnabled(False)
+
+        self.label2 = QtWidgets.QLabel(self)
+        self.label2.setText(' R: ')
+        self.addWidget(self.label2)
+        self.label2.setEnabled(False)
+
+        self.lineedit2 = QtWidgets.QLineEdit(self)
+        self.lineedit2.setValidator(QtGui.QDoubleValidator())
+        self.addWidget(self.lineedit2)
+        self.lineedit2.setMaximumWidth(92)
+        self.lineedit2.setEnabled(False)
+
+        self.limit_group = QtWidgets.QActionGroup(self)
+        for ac in limit_menu.actions():
+            self.limit_group.addAction(ac)
+
+        self.limit_group.triggered.connect(self.change_limit_type)
+
+        self.region.sigRegionChanged.connect(self.change_labels)
+        self.change_labels()
+
+        self.lineedit.textChanged.connect(self.move_region)
+        self.lineedit2.textChanged.connect(self.move_region)
+
+    @QtCore.pyqtSlot(QtWidgets.QAction)
+    def change_limit_type(self, action: QtWidgets.QAction):
+        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)
+
+    def change_labels(self):
+        r = self.region.getRegion()
+        self.lineedit.blockSignals(True)
+        self.lineedit.setText(f'{r[0]:.4g}')
+        self.lineedit.blockSignals(False)
+
+        self.lineedit2.blockSignals(True)
+        self.lineedit2.setText(f'{r[1]:.4g}')
+        self.lineedit2.blockSignals(False)
+
+    def move_region(self):
+        try:
+            r_min = float(self.lineedit.text())
+        except ValueError:
+            r_min = None
+
+        try:
+            r_max = float(self.lineedit2.text())
+        except ValueError:
+            r_max = None
+
+        if r_min is not None and r_max is not None:
+            self.region.setRegion((r_min, r_max), use_log=True)
+
+    def get_limit(self):
+        action_text = self.limit_group.checkedAction().text()
+
+        return {
+            'None': 'none',
+            'Visible x range': 'x',
+            'Custom': ('in', self.region.getRegion()),
+            'Exclude region': ('out', self.region.getRegion()),
+        }[action_text]

src/gui_qt/fit/fitfunction.py

@@ -165,7 +165,7 @@ class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
         self.iscomplex = False
         while iterator.value():
             item = iterator.value()
-            f = self.functions[item.data(0, QtCore.Qt.UserRole)]
+            f = self.functions[item.data(0, QtCore.Qt.ItemDataRole.UserRole)]
             if hasattr(f, 'iscomplex') and f.iscomplex:
                 self.iscomplex = True
                 break
@@ -226,7 +226,7 @@ class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
         iterator = QtWidgets.QTreeWidgetItemIterator(self.functree)
         while iterator.value():
             item = iterator.value()
-            f = self.functions[item.data(0, QtCore.Qt.UserRole)]
+            f = self.functions[item.data(0, QtCore.Qt.ItemDataRole.UserRole)]
             cnt = item.data(0, self.functree.counterRole)
             all_parameters[f'{f.name}_{cnt}'] = [(convert(pp, new='str'), (cnt, i)) for i, pp in enumerate(f.params)]
 
@@ -240,7 +240,7 @@ class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
         while iterator.value():
             item = iterator.value()
             if item.checkState(0) != QtCore.Qt.CheckState.Unchecked:
-                f = self.functions[item.data(0, QtCore.Qt.UserRole)]
+                f = self.functions[item.data(0, QtCore.Qt.ItemDataRole.UserRole)]
                 if hasattr(f, 'iscomplex') and f.iscomplex:
                     iscomplex = True
                     break

src/gui_qt/fit/fitwindow.py

@@ -9,7 +9,6 @@ import numpy as np
 from pyqtgraph import mkPen
 
 from nmreval.fit._meta import MultiModel, ModelFactory
-from nmreval.fit.data import Data
 from nmreval.fit.model import Model
 from nmreval.fit.parameter import Parameters
 from nmreval.fit.result import FitResult
@@ -42,8 +41,8 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
         self._management = mgmt
 
         self._current_model = next(QFitDialog.model_cnt)
-        self.show_combobox.setItemData(0, self._current_model, QtCore.Qt.UserRole)
+        self.show_combobox.setItemData(0, self._current_model, QtCore.Qt.ItemDataRole.UserRole)
-        self.default_combobox.setItemData(0, self._current_model, QtCore.Qt.UserRole)
+        self.default_combobox.setItemData(0, self._current_model, QtCore.Qt.ItemDataRole.UserRole)
 
         self.data_table = FitTableWidget(self.data_widget)
         self.data_widget.addWidget(self.data_table)
@@ -150,9 +149,9 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
 
         # deselect all fit sets
         for i in range(self.data_table.rowCount()):
-            data_id = self.data_table.item(i, 0).data(QtCore.Qt.UserRole+1)
+            data_id = self.data_table.item(i, 0).data(QtCore.Qt.ItemDataRole.UserRole+1)
             if self._management[data_id].mode == 'fit' or self._management[data_id].has_relation(Relations.isFitPartOf):
-                self.data_table.item(i, 0).setCheckState(QtCore.Qt.Unchecked)
+                self.data_table.item(i, 0).setCheckState(QtCore.Qt.CheckState.Unchecked)
 
         if self.models:
             for m in self.models.keys():
@@ -176,7 +175,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
 
         self.default_combobox.addItem('Model '+idx, userData=idx)
         self.show_combobox.addItem('Model '+idx, userData=idx)
-        self.show_combobox.setItemData(self.show_combobox.count()-1, idx, QtCore.Qt.UserRole)
+        self.show_combobox.setItemData(self.show_combobox.count()-1, idx, QtCore.Qt.ItemDataRole.UserRole)
         self.show_combobox.setCurrentIndex(self.show_combobox.count()-1)
 
         self._current_model = idx
@@ -190,7 +189,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
         self.get_functions()
         self.functionwidget.clear()
 
-        self._current_model = self.show_combobox.itemData(idx, QtCore.Qt.UserRole)
+        self._current_model = self.show_combobox.itemData(idx, QtCore.Qt.ItemDataRole.UserRole)
         if self._current_model in self.models and len(self.models[self._current_model]):
             for el in self.models[self._current_model]:
                 self.functionwidget.add_function(**el)
@@ -220,8 +219,14 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
         if len(self.models) == 1:
             self.model_frame.hide()
 
-    def _prepare(self, model: list, function_use: list = None,
+    def _prepare(
-                 parameter: dict = None, add_idx: bool = False, cnt: int = 0) -> tuple[dict, int]:
+            self,
+            model: list,
+            function_use: list = None,
+            parameter: dict = None,
+            add_idx: bool = False,
+            cnt: int = 0,
+    ) -> tuple[dict, int]:
 
         if parameter is None:
             parameter = {
@@ -264,7 +269,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
 
             if f['children']:
                 # recurse for children
-                _, cnt = self._prepare(f['children'], parameter=parameter, add_idx=add_idx, cnt=cnt)
+                _, cnt = self._prepare(f['children'], parameter=parameter, function_use=function_use, add_idx=add_idx, cnt=cnt)
 
         return parameter, cnt
 
@@ -276,7 +281,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
 
         func_dict = {}
         for model_name, model_parameter in self.models.items():
-            func, order, param_len = ModelFactory.create_from_list(model_parameter)
+            func, order, param_len, _ = ModelFactory.create_from_list(model_parameter)
             multiple_funcs = isinstance(func, MultiModel)
             if func is None:
                 continue
@@ -388,7 +393,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
 
         func_dict = {}
         for k, mod in self.models.items():
-            func, order, param_len = ModelFactory.create_from_list(mod)
+            func, order, param_len, _ = ModelFactory.create_from_list(mod)
             multiple_funcs = isinstance(func, MultiModel)
 
             if k in data:
@@ -496,7 +501,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
             if model_p['active']:
                 cnt += self.param_widgets[model_p['cnt']].set_parameter(fit_id, param[cnt:])
                 if model_p['children']:
-                    cnt += self.set_parameter_iter(fit_id, param, model_p['children'], cnt=cnt)
+                    cnt = self.set_parameter_iter(fit_id, param, model_p['children'], cnt=cnt)
 
         return cnt
 

src/gui_qt/fit/result.py

@@ -1,6 +1,8 @@
+from __future__ import annotations
+
 from math import isnan
 
-from pyqtgraph import mkBrush, mkPen
+from pyqtgraph import mkBrush, mkPen, mkColor
 from numpy import abs as np_abs, isfinite as np_isfinite
 
 from nmreval.utils.text import convert
@@ -16,7 +18,7 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
     closed = QtCore.pyqtSignal(dict, list, str, bool, bool, list)
     redoFit = QtCore.pyqtSignal(dict)
 
-    def __init__(self, results: list, management, parent=None):
+    def __init__(self, results: list, sub_colors: dict, management, parent=None):
         super().__init__(parent=parent)
         self.setupUi(self)
 
@@ -28,12 +30,14 @@ 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 = []
         self._results = {}
         self.graph_opts = {}
         self.last_idx = None
+        self.func_colors = sub_colors
 
         self.fit_plot = self.graphicsView.addPlot(row=1, col=0, title='Fit')
         self.resid_plot = self.graphicsView.addPlot(row=0, col=0, title='Residual')
@@ -45,21 +49,29 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
         self.graphicsView.ci.layout.setRowStretchFactor(0, 1)
         self.graphicsView.ci.layout.setRowStretchFactor(1, 2)
 
-        self.resid_graph = PlotItem(x=[], y=[],
+        self.resid_graph = PlotItem(
-                                    symbol='o', symbolPen=None, symbolBrush=mkBrush(color=(31, 119, 180)),
+            x=[], y=[],
-                                    pen=None)
+            symbol='o', symbolPen=None, symbolBrush=mkBrush(color=(31, 119, 180)),
-        self.resid_graph_imag = PlotItem(x=[], y=[],
+            pen=None
-                                         symbol='s', symbolPen=None, symbolBrush=mkBrush(color=(255, 127, 14)),
+        )
-                                         pen=None)
+        self.resid_graph_imag = PlotItem(
+            x=[], y=[],
+            symbol='s', symbolPen=None, symbolBrush=mkBrush(color=(255, 127, 14)),
+            pen=None
+        )
         self.resid_plot.addItem(self.resid_graph)
         self.resid_plot.addItem(self.resid_graph_imag)
 
-        self.data_graph = PlotItem(x=[], y=[],
+        self.data_graph = PlotItem(
-                                   symbol='o', symbolPen=None, symbolBrush=mkBrush(color=(31, 119, 180)),
+            x=[], y=[],
-                                   pen=None)
+            symbol='o', symbolPen=None, symbolBrush=mkBrush(color=(31, 119, 180)),
-        self.data_graph_imag = PlotItem(x=[], y=[],
+            pen=None
-                                        symbol='s', symbolPen=None, symbolBrush=mkBrush(color=(255, 127, 14)),
+        )
-                                        pen=None)
+        self.data_graph_imag = PlotItem(
+            x=[], y=[],
+            symbol='s', symbolPen=None, symbolBrush=mkBrush(color=(255, 127, 14)),
+            pen=None
+        )
         self.fit_plot.addItem(self.data_graph)
         self.fit_plot.addItem(self.data_graph_imag)
 
@@ -82,13 +94,14 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
 
         self.set_results(results)
 
-    def __call__(self, results: list):
+    def __call__(self, results: list, sub_colors: dict):
         self._previous_fits = {}
         self.sets_comboBox.blockSignals(True)
         self.sets_comboBox.clear()
         self.sets_comboBox.blockSignals(False)
         self._results = {}
         self._opts = {}
+        self.func_colors = sub_colors
 
         self.set_results(results)
 
@@ -190,10 +203,11 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
             self.fit_graph.setData(x=res.x, y=res.y.real)
             self.fit_graph_imag.setData(x=res.x, y=res.y.imag)
 
-            for i, f in enumerate(sub_funcs):
+            for f, c in zip(sub_funcs, self.func_colors[idx]):
-                item = PlotItem(x=f.x, y=f.y.real, pen=mkPen({'color': i, 'style': 2}))
+                col = mkColor(*[c_i*255 for c_i in c])
+                item = PlotItem(x=f.x, y=f.y.real, pen=mkPen({'color': col, 'style': 2}))
                 self.fit_plot.addItem(item)
-                item = PlotItem(x=f.x, y=f.y.imag, pen=mkPen({'color': i, 'style': 2}))
+                item = PlotItem(x=f.x, y=f.y.imag, pen=mkPen({'color': col, 'style': 2}))
                 self.fit_plot.addItem(item)
 
         else:
@@ -202,8 +216,8 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
             self.fit_graph.setData(x=res.x, y=res.y)
             self.fit_graph_imag.setData(x=[], y=[])
 
-            for i, f in enumerate(sub_funcs):
+            for f, c in zip(sub_funcs, self.func_colors[idx]):
-                item = PlotItem(x=f.x, y=f.y, pen=mkPen({'color': i, 'style': 2}))
+                item = PlotItem(x=f.x, y=f.y, pen=mkPen({'color': mkColor(*[c_i*255 for c_i in c]), 'style': 2}))
                 self.fit_plot.addItem(item)
 
         self._plot_residuals(idx)
@@ -217,8 +231,8 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
 
         if idx in self.graph_opts:
             view_range, logx, logy = self.graph_opts[idx]
-            self.fit_plot.setLogMode(x=logx, y=logy)
             self.fit_plot.setRange(xRange=view_range[0], yRange=view_range[1], padding=0)
+            self.fit_plot.setLogMode(x=logx, y=logy)
             self.logx_box.blockSignals(True)
             self.logx_box.setChecked(logx)
             self.logx_box.blockSignals(False)
@@ -229,20 +243,16 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
             self.fit_plot.enableAutoRange()
 
     def _plot_residuals(self, idx: str = None):
-        print(idx)
         if idx is None or isinstance(idx, QtWidgets.QAbstractButton):
             idx = self.sets_comboBox.currentData(QtCore.Qt.ItemDataRole.UserRole)
 
         res = self._results[idx]
         if res.iscomplex:
             if self.rel_dev_button.isChecked():
-                print('rel')
                 self.resid_graph.setData(x=res.x_data, y=res.residual.real/np_abs(res.y_data.real))
-                print(res.y_data.imag)
                 if all(np_isfinite(res.y_data.imag)):
                     self.resid_graph_imag.setData(x=res.x_data, y=res.residual.imag/np_abs(res.y_data.imag))
             else:
-                print('abs')
                 self.resid_graph.setData(x=res.x_data, y=res.residual.real)
                 self.resid_graph_imag.setData(x=res.x_data, y=res.residual.imag)
 
@@ -356,7 +366,7 @@ 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:
@@ -372,6 +382,8 @@ 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
@@ -409,10 +421,13 @@ 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)
 
@@ -420,12 +435,13 @@ 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(
-                                                 f'{os.path.split(outfile)[1]} already exists.\n'
+                        self,
-                                                 f'Do you REALLY want to replace it?',
+                        'Export graphic',
-                                                 QtWidgets.QMessageBox.Yes | QtWidgets.QMessageBox.No,
+                        f'{os.path.split(outfile)[1]} already exists.\n'
-                                                 QtWidgets.QMessageBox.No) == QtWidgets.QMessageBox.No:
+                        f'Do you REALLY want to replace it?',
+                        QtWidgets.QMessageBox.Yes | 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 len(item) == 2:
-                # plot can show errorbars
-                item_dic['yerr'] = item[1].opts['topData']
-
             if item_dic:
+                if len(item) == 2:
+                    # plot can show errorbars
+                    if len(item_dic['x']):
+                        item_dic['yerr'] = item[1].opts['topData']
+                    else:
+                        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/asciireader.py

@@ -38,7 +38,7 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
         self.changestaggeredrange(0)
 
         self.ascii_table.contextMenuEvent = self.ctx_table
-        self.ascii_table.horizontalHeader().setContextMenuPolicy(QtCore.Qt.CustomContextMenu)
+        self.ascii_table.horizontalHeader().setContextMenuPolicy(QtCore.Qt.ContextMenuPolicy.CustomContextMenu)
         self.ascii_table.horizontalHeader().customContextMenuRequested.connect(self.ctx_table)
 
         self.skip = False
@@ -65,7 +65,7 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
         self.set_column_names(1)
 
         self.skippy_checkbox.blockSignals(True)
-        self.skippy_checkbox.setCheckState(QtCore.Qt.Unchecked)
+        self.skippy_checkbox.setCheckState(QtCore.Qt.CheckState.Unchecked)
         self.skippy_checkbox.blockSignals(False)
 
         return self
@@ -132,7 +132,10 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
         self.ascii_table.setHorizontalHeaderLabels(map(str, range(1, self.ascii_table.columnCount() + 1)))
         if self.column_checkBox.isChecked() and self.line_spinBox.isEnabled():
             header_line = self.reader.header[self.line_spinBox.value()-1]
-            self.ascii_table.setHorizontalHeaderLabels(header_line.split())
+            header_line = header_line.strip('\n\t\r, ')
+            header_line = re.sub(r'[\t ;,]+', ';', header_line)
+
+            self.ascii_table.setHorizontalHeaderLabels(header_line.split(';'))
 
     @QtCore.pyqtSlot(int, name='on_staggered_checkBox_stateChanged')
     def changestaggeredrange(self, state: int):
@@ -178,11 +181,12 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
     @QtCore.pyqtSlot()
     def accept(self):
         if self.apply():
-            self.close()
+            super().accept()
 
     def apply(self):
         # default row for x is the first row, it will be superseded if an integer number is given.
         x = self.x_lineedit.text()
+        is_valid = True
         if x:
             try:
                 x = int(x)-1
@@ -191,16 +195,35 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
         else:
             x = None
 
+        if not self.check_column_numbers(x, max(self.reader.width)):
+            _ = QtWidgets.QMessageBox.information(self, 'Improper input',
+                                                  f'Input for x axis is invalid')
+            return False
+
         try:
             y = [int(t)-1 for t in self.y_lineedit.text().split(' ')]
         except ValueError:
             y = None
 
+        if not self.check_column_numbers(y, max(self.reader.width)):
+            _ = QtWidgets.QMessageBox.information(self, 'Improper input',
+                                                  f'Input for y axis is invalid')
+            return False
+
         try:
             y_err = [int(t)-1 for t in self.deltay_lineEdit.text().split(' ')]
         except ValueError:
             y_err = None
 
+        mode = self.buttonGroup.checkedButton().text()
+        if mode != 'Points':
+            y_err = None
+
+        if not self.check_column_numbers(y, max(self.reader.width)):
+            _ = QtWidgets.QMessageBox.information(self, 'Improper input',
+                                                  f'Input for y_err axis is invalid')
+            return False
+
         col_header = None
         if self.column_checkBox.isChecked():
             col_header = []
@@ -218,21 +241,22 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
                 x=x,
                 y=y,
                 yerr=y_err,
-                mode=self.buttonGroup.checkedButton().text(),
+                mode=mode,
                 col_names=col_header,
                 num_value=self.get_numerical_value(),
             )
             self.data_read.emit(ret_dic)
 
-        except ImportError as e:
+        except Exception as e:
             _ = QtWidgets.QMessageBox.information(self, 'Reading failed',
-                                                  f'Import data failed with {e.args}')
+                                                  f'Import data failed with\n {e.args[0]}')
+            return False
 
         return True
 
     @QtCore.pyqtSlot(int, name='on_buttonGroup_buttonClicked')
     def show_error(self, val: int):
-        self.deltay_lineEdit.setEnabled(val == -3)
+        self.deltay_lineEdit.setEnabled(val == -2)
 
     @QtCore.pyqtSlot(int, name='on_skippy_checkbox_stateChanged')
     def skip_next_dial(self, _: int):
@@ -281,7 +305,7 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
         else:
             self.label_8.setText(fname)
 
-    def get_numerical_value(self):
+    def get_numerical_value(self) -> float:
         val = 0
         if self.re_button.isChecked() and self._matches:
             m = self._matches[self.re_match_index.value()-1]
@@ -292,3 +316,21 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
             val = float(self.custom_input.text())
 
         return val
+
+    def check_column_numbers(self, values: int | list[int] | str | None, num_column: int) -> bool:
+        is_valid = False
+        if values is None:
+            is_valid = True
+        elif values == 'index':
+            is_valid = True
+
+        elif isinstance(values, int):
+            is_valid = values < num_column
+        elif isinstance(values, list):
+            try:
+                is_valid = all(v < num_column for v in values)
+            except TypeError:
+                is_valid = False
+
+        return is_valid
+

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')
-            self.empty_label.setText('~/' + str(self.empty.fname.relative_to(Path.home())))
+
+            # 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/io/fcbatchreader.py

@@ -22,14 +22,22 @@ class QFCReader(QtWidgets.QDialog, Ui_FCEval_dialog):
         self.start_lineedit.setValidator(QtGui.QDoubleValidator())
         self.stop_lineedit.setValidator(QtGui.QDoubleValidator())
 
-        self.graph_checkbox.stateChanged.connect(lambda x: self.graph_comboBox.setEnabled(not bool(x)))
+        self.graph_checkbox.stateChanged.connect(
+            lambda x: self.graph_comboBox.setEnabled(x == QtCore.Qt.CheckState.Unchecked)
+        )
 
         self.listWidget.installEventFilter(self)
 
+    def __call__(self, path=None):
+        if path is None:
+            path = pathlib.Path().home()
+        self.path = path
+        self.listWidget.clear()
+
     def eventFilter(self, src: QtCore.QObject, evt: QtCore.QEvent) -> bool:
         # intercept key press in listwidget to allow deletion with Del
-        if evt.type() == QtCore.QEvent.KeyPress:
+        if evt.type() == QtCore.QEvent.Type.KeyPress:
-            if evt.key() == QtCore.Qt.Key_Delete:
+            if evt.key() == QtCore.Qt.Key.Key_Delete:
                 self.listWidget.takeItem(self.listWidget.currentRow())
                 return True
 
@@ -41,21 +49,25 @@ class QFCReader(QtWidgets.QDialog, Ui_FCEval_dialog):
 
     @QtCore.pyqtSlot(int, name='on_region_checkBox_stateChanged')
     def use_region(self, state: int):
-        self.start_lineedit.setEnabled(state == QtCore.Qt.Checked)
+        self.start_lineedit.setEnabled(state == QtCore.Qt.CheckState.Checked)
-        self.stop_lineedit.setEnabled(state == QtCore.Qt.Checked)
+        self.stop_lineedit.setEnabled(state == QtCore.Qt.CheckState.Checked)
 
     @QtCore.pyqtSlot(name='on_file_pushbutton_clicked')
     @QtCore.pyqtSlot(name='on_dir_pushbutton_clicked')
     def get_input(self):
         if self.sender() == self.file_pushbutton:
-            infiles, _ = QtWidgets.QFileDialog.getOpenFileNames(caption='Select HDF files',
+            infiles, _ = QtWidgets.QFileDialog.getOpenFileNames(
-                                                                directory=str(self.path),
+                caption='Select HDF files',
-                                                                filter='HDF files (*.h5)')
+                directory=str(self.path),
+                filter='HDF files (*.h5)',
+            )
 
         else:
-            infiles = QtWidgets.QFileDialog.getExistingDirectory(caption='Select input directory',
+            infiles = QtWidgets.QFileDialog.getExistingDirectory(
-                                                                 directory=str(self.path),
+                caption='Select input directory',
-                                                                 options=QtWidgets.QFileDialog.ShowDirsOnly)
+                directory=str(self.path),
+                options=QtWidgets.QFileDialog.ShowDirsOnly,
+            )
             infiles = [infiles] if infiles else infiles
 
         if infiles:
@@ -65,14 +77,18 @@ class QFCReader(QtWidgets.QDialog, Ui_FCEval_dialog):
 
     @QtCore.pyqtSlot(name='on_savebutton_clicked')
     def save_path(self):
-        outfile = QtWidgets.QFileDialog.getExistingDirectory(self, caption='Select directory',
+        outfile = QtWidgets.QFileDialog.getExistingDirectory(
-                                                             directory=self.label.text(),
+            self,
-                                                             options=QtWidgets.QFileDialog.ShowDirsOnly)
+            caption='Select directory',
+            directory=self.label.text(),
+            options=QtWidgets.QFileDialog.ShowDirsOnly,
+        )
         if outfile:
             self.label.setText(outfile)
 
     def accept(self):
         items = [self.listWidget.item(i).text() for i in range(self.listWidget.count())]
+        print(items)
         if items:
             with busy_cursor():
                 self.read(items)
@@ -107,9 +123,10 @@ class QFCReader(QtWidgets.QDialog, Ui_FCEval_dialog):
 
         ret_vals = []
         ret_vals.extend(fc_eval.get_parameter(path=self.label.text(), kind='temp', parameter=save_variables))
+        print(ret_vals)
 
         grp = ''
         if not self.graph_checkbox.isChecked():
-            grp = self.graph_comboBox.currentData(QtCore.Qt.UserRole)
+            grp = self.graph_comboBox.currentData(QtCore.Qt.ItemDataRole.UserRole)
 
         self.data_read.emit(ret_vals, grp)

src/gui_qt/io/filereaders.py

@@ -3,7 +3,7 @@ from __future__ import annotations
 from pathlib import Path
 import struct
 
-from ..Qt import QtCore
+from ..Qt import QtCore, QtWidgets
 from .asciireader import QAsciiReader
 from .hdfreader import QHdfViewer
 from .bdsreader import QBDSReader
@@ -26,8 +26,12 @@ class QFileReader(QtCore.QObject):
         self.reader = {}
 
         for ext, reader in [
-            ('txt', QAsciiReader), ('dsc', QDSCReader), ('agr', QGraceReader),
+            ('txt', QAsciiReader),
-            ('bds', QBDSReader), ('hdf', QHdfViewer),  ('nmr', QNMRReader)
+            ('dsc', QDSCReader),
+            ('agr', QGraceReader),
+            ('bds', QBDSReader),
+            ('hdf', QHdfViewer),
+            ('nmr', QNMRReader),
         ]:
             self.register(ext, reader)
 
@@ -47,6 +51,7 @@ class QFileReader(QtCore.QObject):
         if not isinstance(fname, list):
             fname = [fname]
 
+        status = QtWidgets.QDialog.Accepted
         for f in fname:
             f = Path(f)
             dtype = self.guess_type(f)
@@ -57,7 +62,10 @@ class QFileReader(QtCore.QObject):
 
             try:
                 # If QAsciiReader.skip = True it accepts automatically and returns None
-                r(f).exec()
+                if status == QtWidgets.QDialog.DialogCode.Rejected and isinstance(r, QAsciiReader) and self.reader['txt'].skip:
+                    break
+                status = r(f).exec()
+
             except AttributeError:
                 pass
 

src/gui_qt/lib/logger.py

@@ -1,5 +1,8 @@
+import logging
 from pathlib import Path
 
+from PyQt5 import QtWidgets
+
 from .codeeditor import _make_textformats
 from ..Qt import QtWidgets, QtCore, QtGui
 from nmreval.configs import config_paths
@@ -113,3 +116,28 @@ class QLog(QtWidgets.QDialog):
 
         for lines in text[-100:]:
             self.plainTextEdit.appendPlainText(lines[:-1])
+
+
+class ConsoleDock(QtWidgets.QDockWidget):
+    def __init__(self, parent=None):
+        super().__init__(parent=parent)
+
+        self.code = QtWidgets.QPlainTextEdit(parent)
+        self.code.highlight = LogHighlighter(self.code.document())
+        self.code.setReadOnly(True)
+        self.code.setMaximumBlockCount(50)
+        self.setWidget(self.code)
+
+
+class QTextHandler(logging.Handler):
+    def __init__(self, parent):
+        super().__init__()
+
+        self.console = ConsoleDock(parent)
+        self.setFormatter(logging.Formatter('%(asctime)s - %(levelname)s - %(message)s'))
+        self.setLevel(logging.WARNING)
+
+    def emit(self, record):
+        msg = self.format(record)
+        self.console.code.appendPlainText(msg)
+        self.console.show()

src/gui_qt/lib/namespace.py

@@ -22,51 +22,59 @@ class Namespace:
 
         if basic:
             self.add_namespace(
-                {'x': (None, 'x values'),
+                {
-                 'y': (None, 'x values'),
+                    'x': (None, 'x values'),
-                 'y_err': (None, 'y error values'),
+                    'y': (None, 'x values'),
-                 'fit': (None, 'dictionary of fit parameter', 'fit["PIKA"]'),
+                    'y_err': (None, 'y error values'),
-                 'np': (np, 'numpy module'),
+                    'fit': (None, 'dictionary of fit parameter', 'fit["PIKA"]'),
+                    'np': (np, 'numpy module'),
                  },
                 parents=('Basic', 'General'),
             )
 
             self.add_namespace(
-                {'sin': (np.sin, 'Sine', 'sin(PIKA)'),
+                {
-                 'cos': (np.cos, 'Cosine', 'cos(PIKA)'),
+                    'sin': (np.sin, 'Sine', 'sin(PIKA)'),
-                 'tan': (np.tan, 'Tangens', 'tan(PIKA)'),
+                    'cos': (np.cos, 'Cosine', 'cos(PIKA)'),
-                 'ln': (np.log, 'Natural Logarithm', 'ln(PIKA)'),
+                    'tan': (np.tan, 'Tangens', 'tan(PIKA)'),
-                 'log': (np.log10, 'Logarithm (base 10)', 'log(PIKA)'),
+                    'ln': (np.log, 'Natural Logarithm', 'ln(PIKA)'),
-                 'exp': (np.exp, 'Exponential', 'exp(PIKA)'),
+                    'log': (np.log10, 'Logarithm (base 10)', 'log(PIKA)'),
-                 'sqrt': (np.sqrt, 'Root', 'sqrt(PIKA)'),
+                    'exp': (np.exp, 'Exponential', 'exp(PIKA)'),
-                 'lin_range': (np.linspace, 'N evenly spaced over interval [start, stop]', 'lin_range(start, stop, N)'),
+                    'sqrt': (np.sqrt, 'Root', 'sqrt(PIKA)'),
-                 'log_range': (np.geomspace, 'N evenly spaced (log-scale) over interval [start, stop]', 'lin_range(start, stop, N)'),
+                    'lin_range': (np.linspace, 'N evenly spaced over interval [start, stop]', 'lin_range(start, stop, N)'),
-                 },
+                    'log_range': (np.geomspace, 'N evenly spaced (log-scale) over interval [start, stop]', 'lin_range(start, stop, N)'),
+                },
                 parents=('Basic', 'Functions'))
 
             self.add_namespace(
-                {'max': (np.max, 'Maximum value', 'max(PIKA)'),
+                {
-                 'min': (np.min, 'Minimum value', 'min(PIKA)'),
+                    'max': (np.max, 'Maximum value', 'max(PIKA)'),
-                 'argmax': (np.argmax, 'Index of maximum value', 'argmax(PIKA)'),
+                    'min': (np.min, 'Minimum value', 'min(PIKA)'),
-                 'argmin': (np.argmax, 'Index of minimum value', 'argmin(PIKA)'),
+                    'argmax': (np.argmax, 'Index of maximum value', 'argmax(PIKA)'),
-                 },
+                    'argmin': (np.argmax, 'Index of minimum value', 'argmin(PIKA)'),
+                },
                 parents=('Basic', 'Values')),
 
         if const:
             self.add_namespace(
-                {'e': (constants.e, 'e / As'),
+                {
-                 'eps0': (constants.epsilon0, 'epsilon0 / As/Vm'),
+                    'e': (constants.e, 'e / As'),
-                 'Eu': (constants.Eu,), 'h': (constants.h, 'h / eVs'),
+                    'eps0': (constants.epsilon0, 'epsilon0 / As/Vm'),
-                 'hbar': (constants.hbar, 'hbar / eVs'), 'kB': (constants.kB, 'kB / eV/K'),
+                    'Eu': (constants.Eu,),
-                 'mu0': (constants.mu0, 'mu0 / Vs/Am'), 'NA': (constants.NA, 'NA / 1/mol'),
+                    'h': (constants.h, 'h / eVs'),
-                 'pi': (constants.pi,), 'R': (constants.R, 'R / eV'),
+                    'hbar': (constants.hbar, 'hbar / eVs'),
-                 },
+                    'kB': (constants.kB, 'kB / eV/K'),
+                    'mu0': (constants.mu0, 'mu0 / Vs/Am'),
+                    'NA': (constants.NA, 'NA / 1/mol'),
+                    'pi': (constants.pi,),
+                    'R': (constants.R, 'R / eV'),
+                },
                 parents=('Constants', 'Maybe useful'),
             )
 
             self.add_namespace(
                 {f'gamma["{k}"]': (v, k, f'gamma["{k}"]') for k, v in constants.gamma.items()},
-                parents=('Constants', 'Magnetogyric ratios (in 1/(sT))')
+                parents=('Constants', 'Gyromagnetic ratios (in 1/(sT))')
             )
 
         if fitfuncs:
@@ -199,7 +207,7 @@ class QNamespaceWidget(QtWidgets.QWidget, Ui_Form):
 
         for entry in subspace:
             key_item = QtWidgets.QTableWidgetItem(entry)
-            key_item.setFlags(QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsEnabled)
+            key_item.setFlags(QtCore.Qt.ItemFlag.ItemIsSelectable | QtCore.Qt.ItemFlag.ItemIsEnabled)
 
             vals = self.namespace.namespace[entry]
 
@@ -214,12 +222,12 @@ class QNamespaceWidget(QtWidgets.QWidget, Ui_Form):
                 display = vals[1]
 
             value_item = QtWidgets.QTableWidgetItem(display)
-            value_item.setFlags(QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsEnabled)
+            value_item.setFlags(QtCore.Qt.ItemFlag.ItemIsSelectable | QtCore.Qt.ItemFlag.ItemIsEnabled)
 
-            key_item.setData(QtCore.Qt.UserRole, alias)
+            key_item.setData(QtCore.Qt.ItemDataRole.UserRole, alias)
-            key_item.setData(QtCore.Qt.UserRole+1, entry)
+            key_item.setData(QtCore.Qt.ItemDataRole.UserRole+1, entry)
-            value_item.setData(QtCore.Qt.UserRole, alias)
+            value_item.setData(QtCore.Qt.ItemDataRole.UserRole, alias)
-            value_item.setData(QtCore.Qt.UserRole+1, entry)
+            value_item.setData(QtCore.Qt.ItemDataRole.UserRole+1, entry)
 
             row = self.namespace_table.rowCount()
             self.namespace_table.setRowCount(row+1)
@@ -241,5 +249,5 @@ class QNamespaceWidget(QtWidgets.QWidget, Ui_Form):
 
     @QtCore.pyqtSlot(QtWidgets.QTableWidgetItem, name='on_namespace_table_itemDoubleClicked')
     def item_selected(self, item: QtWidgets.QTableWidgetItem):
-        self.selected.emit(item.data(QtCore.Qt.UserRole))
+        self.selected.emit(item.data(QtCore.Qt.ItemDataRole.UserRole))
-        self.sendKey.emit(item.data(QtCore.Qt.UserRole+1))
+        self.sendKey.emit(item.data(QtCore.Qt.ItemDataRole.UserRole+1))

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/lib/utils.py

@@ -10,7 +10,7 @@ from ..Qt import QtGui, QtWidgets, QtCore
 @contextmanager
 def busy_cursor():
     try:
-        cursor = QtGui.QCursor(QtCore.Qt.ForbiddenCursor)
+        cursor = QtGui.QCursor(QtCore.Qt.CursorShape.ForbiddenCursor)
         QtWidgets.QApplication.setOverrideCursor(cursor)
         yield
 

src/gui_qt/main/console.py

@@ -0,0 +1,3 @@
+
+
+

src/gui_qt/main/mainwindow.py

@@ -2,7 +2,6 @@ from __future__ import annotations
 
 import os
 import re
-import time
 from pathlib import Path
 
 from numpy import geomspace, linspace
@@ -13,17 +12,18 @@ from nmreval.lib.logger import logger
 from nmreval.io.sessionwriter import NMRWriter
 
 from .management import UpperManagement
+from ..lib.logger import QTextHandler
 from ..Qt import QtGui, QtPrintSupport
 from ..data.shift_graphs import QShift
 from ..data.signaledit import QPreviewDialog, QBaselineDialog
 from ..dsc.glass_dialog import TgCalculator
+from ..fit.fit_toolbar import FitToolbar
 from ..fit.result import FitExtension, QFitResult
 from ..graphs.graphwindow import QGraphWindow
 from ..graphs.movedialog import QMover
 from ..io.fcbatchreader import QFCReader
 from ..io.filedialog import *
 from ..lib.iconloading import make_action_icons, get_icon
-from ..lib.pg_objects import RegionItem
 from ..lib.starter import make_starter
 from ..math.binning import BinningWindow
 from ..math.evaluation import QEvalDialog
@@ -62,6 +62,13 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.fitresult_dialog = None
         self.eval = None
         self.editor = None
+        self._interpol_dialog = None
+        self.fc_reader = None
+
+        self.logtext = QTextHandler(self)
+        logger.addHandler(self.logtext)
+        self.addDockWidget(QtCore.Qt.DockWidgetArea.BottomDockWidgetArea, self.logtext.console)
+        self.logtext.console.hide()
 
         self.movedialog = QMover(self)
 
@@ -97,12 +104,6 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.norm_toolbutton.setIcon(get_icon('normal'))
         self.toolbar_edit.addWidget(self.norm_toolbutton)
 
-        self.fitlim_button = QtWidgets.QToolButton(self)
-        self.fitlim_button.setMenu(self.menuLimits)
-        self.fitlim_button.setPopupMode(self.fitlim_button.InstantPopup)
-        self.fitlim_button.setIcon(get_icon('fit_region'))
-        self.toolBar_fit.addWidget(self.fitlim_button)
-
         while self.tabWidget.count() > 2:
             self.tabWidget.removeTab(self.tabWidget.count()-1)
 
@@ -120,9 +121,11 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         # noinspection PyUnresolvedReferences
         self.statusBar.addWidget(self.mousepos)
 
-        self.fitregion = RegionItem()
         self._fit_plot_id = None
 
+        self.fit_toolbar = FitToolbar(self.action_FitWidget, self.menuLimits, self)
+        self.addToolBar(self.fit_toolbar)
+
         self.setGeometry(QtWidgets.QStyle.alignedRect(
             QtCore.Qt.LayoutDirection.LeftToRight,
             QtCore.Qt.AlignmentFlag.AlignCenter,
@@ -138,11 +141,6 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.ac_group.addAction(self.action_nm_fit)
         self.ac_group.addAction(self.action_odr_fit)
 
-        self.ac_group2 = QtWidgets.QActionGroup(self)
-        self.ac_group2.addAction(self.action_no_range)
-        self.ac_group2.addAction(self.action_x_range)
-        self.ac_group2.addAction(self.action_custom_range)
-
     def _init_signals(self):
         self.actionRedo = self.management.undostack.createRedoAction(self)
         icon = QtGui.QIcon.fromTheme("edit-redo")
@@ -158,7 +156,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
         self.action_save_fit_parameter.triggered.connect(self.save_fit_parameter)
         # noinspection PyUnresolvedReferences
-        self.ac_group2.triggered.connect(self.change_fit_limits)
+        self.fit_toolbar.limit_group.triggered.connect(self.change_fit_limits)
 
         self.t1action.triggered.connect(lambda: self._show_tab('t1_temp'))
         self.action_edit.triggered.connect(self.do_preview)
@@ -237,7 +235,8 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.action_norm_first.triggered.connect(lambda: self.management.apply('norm', ('first',)))
         self.action_norm_last.triggered.connect(lambda: self.management.apply('norm', ('last',)))
         self.action_norm_area.triggered.connect(lambda: self.management.apply('norm', ('area',)))
-        self.action_cut.triggered.connect(lambda: self.management.cut())
+        self.action_cut_xaxis.triggered.connect(lambda: self.management.cut(True, False))
+        self.action_cut_yaxis.triggered.connect(lambda: self.management.cut(False, True))
 
         self.actionConcatenate_sets.triggered.connect(lambda: self.management.cat())
 
@@ -268,14 +267,15 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
     @QtCore.pyqtSlot(name='on_actionOpen_FC_triggered')
     def read_fc(self):
-        reader = QFCReader(path=self.path, parent=self)
+        if self.fc_reader is None:
-        reader.add_graphs(self.management.graphs.list())
+            self.fc_reader = QFCReader(path=self.path, parent=self)
-        reader.data_read.connect(self.management.add_new_data)
+            self.fc_reader.data_read.connect(self.management.add_new_data)
-        reader.exec()
+        else:
+            self.fc_reader(path=self.path)
+        self.fc_reader.add_graphs(self.management.graphs.list())
+        self.fc_reader.exec()
 
-        self.path = reader.path
+        self.path = self.fc_reader.path
-
-        del reader
 
     @QtCore.pyqtSlot(name='on_actionPrint_triggered')
     def print(self):
@@ -705,10 +705,13 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             return
 
         gnames = self.management.graphs.tree()
-        dialog = InterpolDialog(parent=self)
+        if self._interpol_dialog is None:
-        dialog.set_data(gnames, self.current_graph_widget.id)
+            self._interpol_dialog = InterpolDialog(parent=self)
-        dialog.new_data.connect(self.management.interpolate_data)
+            self._interpol_dialog.new_data.connect(self.management.interpolate_data)
-        dialog.show()
+        else:
+            self._interpol_dialog()
+        self._interpol_dialog.set_data(gnames, self.current_graph_widget.id)
+        self._interpol_dialog.show()
 
     @QtCore.pyqtSlot(name='on_action_calc_triggered')
     def open_eval_dialog(self):
@@ -898,30 +901,29 @@ 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.fitregion)
+                self.current_graph_widget.add_external(self.fit_toolbar.region)
 
             block_window = True
         else:
             for item in self.fit_dialog.preview_lines:
                 self.current_graph_widget.remove_external(item)
-            self.current_graph_widget.remove_external(self.fitregion)
+            self.current_graph_widget.remove_external(self.fit_toolbar.region)
 
         return block_window
 
     @QtCore.pyqtSlot(QtWidgets.QAction)
     def change_fit_limits(self, action: QtWidgets.QAction):
-        if action == self.action_custom_range and self.fit_dialog.isVisible():
+        if self.current_graph_widget is None:
-            self.current_graph_widget.add_external(self.fitregion)
+            return
+
+        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.fitregion)
+            self.current_graph_widget.remove_external(self.fit_toolbar.region)
 
     def start_fit(self, parameter, links, fit_options):
-        fit_options['limits'] = {
+        fit_options['limits'] = self.fit_toolbar.get_limit()
-            self.action_no_range: 'none',
-            self.action_x_range: 'x',
-            self.action_custom_range: self.fitregion.getRegion()
-        }[self.ac_group2.checkedAction()]
 
         fit_options['fit_mode'] = {
             self.action_lm_fit: 'lsq',
@@ -957,19 +959,19 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             for item in self.fit_dialog.preview_lines:
                 g.add_external(item)
 
-    @QtCore.pyqtSlot(list)
+    @QtCore.pyqtSlot(list, dict)
-    def show_fit_results(self, results: list):
+    def show_fit_results(self, results: list, sub_colors: dict[str, tuple[float, float, float]]):
         self.fit_dialog.fit_button.setEnabled(True)
         self.fit_timer.stop()
         self.status.setText('')
         if results:
             if self.fitresult_dialog is None:
-                self.fitresult_dialog = QFitResult(results, self.management, parent=self)
+                self.fitresult_dialog = QFitResult(results, sub_colors, self.management, parent=self)
                 self.fitresult_dialog.add_graphs(self.management.graphs.list())
                 self.fitresult_dialog.closed.connect(self.accepts_fit)
                 self.fitresult_dialog.redoFit.connect(self.management.redo_fits)
             else:
-                self.fitresult_dialog(results)
+                self.fitresult_dialog(results, sub_colors)
                 self.fitresult_dialog.add_graphs(self.management.graphs.list())
             self.fitresult_dialog.show()
 
@@ -989,14 +991,19 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             self.editor.setWindowModality(QtCore.Qt.WindowModality.ApplicationModal)
         self.editor.show()
 
-    @QtCore.pyqtSlot(list)
+    @QtCore.pyqtSlot(list, bool)
-    def extend_fit(self, sets: list):
+    def extend_fit(self, sets: list, only_subplots: bool):
+        if only_subplots:
+            self.management.extend_fits(sets, None, True)
+            return
+
         w = FitExtension(self)
         res = w.exec()
         if res:
             p = w.values
-            x = linspace(p[0], p[1], num=p[2])
+            spacefunc = geomspace if p[3] else linspace
-            self.management.extend_fits(sets, x)
+            x = spacefunc(p[0], p[1], num=p[2])
+            self.management.extend_fits(sets, x, False)
 
     @QtCore.pyqtSlot(name='on_action_create_fit_function_triggered')
     def open_fitmodel_wizard(self):

src/gui_qt/main/management.py

@@ -85,7 +85,7 @@ class UpperManagement(QtCore.QObject):
     newData = QtCore.pyqtSignal([list, str], [list, str, bool])
     deleteData = QtCore.pyqtSignal(list)
     dataChanged = QtCore.pyqtSignal(str)
-    fitFinished = QtCore.pyqtSignal(list)
+    fitFinished = QtCore.pyqtSignal(list, dict)
     stopFit = QtCore.pyqtSignal()
     properties_collected = QtCore.pyqtSignal(dict)
     unset_state = QtCore.pyqtSignal(list)
@@ -428,6 +428,7 @@ class UpperManagement(QtCore.QObject):
             self.graphs[d.graph].update_legend(identifier, name)
         elif identifier in self.graphs:
             self.graphs[identifier].title = name
+            self.graphs.valueChanged.emit()
         else:
             raise KeyError('Unknown ID ' + str(identifier))
 
@@ -449,10 +450,17 @@ class UpperManagement(QtCore.QObject):
             self.undostack.push(single_undo)
         self.undostack.endMacro()
 
-    def cut(self):
+    def cut(self, x: bool = False, y: bool = False) -> None:
         if self.current_graph:
-            xlim, _ = self.graphs[self.current_graph].ranges
+            xlim, ylim = self.graphs[self.current_graph].ranges
-            self.apply('cut', xlim)
+
+            if x is False:
+                xlim = (None, None)
+
+            if y is False:
+                ylim = (None, None)
+
+            self.apply('cut', (*xlim, *ylim))
 
     @QtCore.pyqtSlot()
     def unmask(self):
@@ -503,29 +511,46 @@ class UpperManagement(QtCore.QObject):
                         we = we_option
 
                     if m_complex is None or m_complex == 1:
+                        # model is not complex: m_complex = None
+                        # model is complex, fit real part: m_complex = 1
                         _y = data_i.y.real
-                    elif m_complex == 2 and np.iscomplexobj(data_i.y):
+                        data_complex = 1
-                        _y = data_i.y.imag
+                    elif m_complex == 2:
+                        # model is complex, fit imag part: m_complex = 2
+                        if np.iscomplexobj(data_i.y):
+                            # data is complex, use imag part
+                            _y = data_i.y.imag
+                            data_complex = 2
+                        else:
+                            # data is real
+                            _y = data_i.y
+                            data_complex = 1
                     else:
+                        # model is complex, fit complex: m_complex = 0
+                        # use data as given (complex or not)
                         _y = data_i.y
+                        data_complex = 0
 
                     _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):
-                            d = fit_d.Data(_x[inside], _y[inside], we=we, idx=set_id)
+                            d = fit_d.Data(_x[inside], _y[inside], we=we, idx=set_id, complex_type=data_complex)
                         else:
-                            d = fit_d.Data(_x[inside], _y[inside], we=we[inside], idx=set_id)
+                            d = fit_d.Data(_x[inside], _y[inside], we=we[inside], idx=set_id, complex_type=data_complex)
                     except Exception as e:
-                        raise Exception(f'Setting data failed for {set_id}')
+                        raise Exception(f'Setting data failed for {data_i.name}') from e
 
                     d.set_model(m)
                     try:
@@ -541,7 +566,7 @@ class UpperManagement(QtCore.QObject):
             return True
 
         except Exception as e:
-            logger.error('Fit preparation failed', *e.args)
+            logger.error(f'Fit preparation failed with error: {e.args}')
             QtWidgets.QMessageBox.warning(QtWidgets.QWidget(),
                                           'Fit prep failed',
                                           f'Fit preparation failed:\n'
@@ -569,13 +594,23 @@ class UpperManagement(QtCore.QObject):
     def end_fit(self, result: list, success: bool):
         if success:
             logger.info('Successful fit')
-            self.fitFinished.emit(result)
+
+            sub_colors = {}
+            for k, v in self.__fit_options[0].items():
+                sub_colors.update({set_id: v['color'] for set_id in v['data_parameter']})
+
+            self.fitFinished.emit(result, sub_colors)
+
         else:
             e = result[0]
             logger.exception(e, exc_info=True)
-            QtWidgets.QMessageBox.warning(QtWidgets.QWidget(), 'Fit failed',
+            QtWidgets.QMessageBox.warning(
-                                          f'Fit kaput with exception: \n\n{e!r}')
+                QtWidgets.QWidget(),
-            self.fitFinished.emit([])
+                'Fit failed',
+                f'Fit kaput with exception: \n\n{e!r}'
+            )
+            self.fitFinished.emit([], {})
+
         self._fit_active = False
 
     @QtCore.pyqtSlot(dict)
@@ -613,7 +648,7 @@ 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()
@@ -676,17 +711,21 @@ class UpperManagement(QtCore.QObject):
 
         self.newData.emit(f_id_list, gid)
 
-    def extend_fits(self, set_id: list, x_range: np.ndarray):
+    def extend_fits(self, set_id: list, x_range: np.ndarray | None, only_subplots: bool):
         graphs = {}
         for sid in set_id:
-            data = self[sid]
+            data = fit = self[sid]
-            fit = data.copy(full=True, keep_color=True)
-            fit.data = fit.data.with_new_x(x_range)
 
             graph_id = data.graph
             if graph_id not in graphs:
                 graphs[graph_id] = []
-            graphs[graph_id].append(self.add(fit))
+
+            if not only_subplots:
+                fit = data.copy(full=True, keep_color=True)
+                if x_range is not None:
+                    fit.data = fit.data.with_new_x(x_range)
+
+                graphs[graph_id].append(self.add(fit))
 
             color_scheme = available_cycles['colorblind']
             for subfunc, col in zip(fit.data.sub(fit.x), cycle(color_scheme)):

src/gui_qt/math/interpol.py

@@ -16,6 +16,12 @@ class InterpolDialog(QtWidgets.QDialog, Ui_Dialog):
         self.step_lineEdit.setValidator(QtGui.QIntValidator())
 
         self._data = {}
+        self._src_id = None
+        self._dest_graph = ''
+
+    def __call__(self):
+        self.listWidget.clear()
+        self._data = {}
 
     @QtCore.pyqtSlot(int,  name='on_xaxis_comboBox_currentIndexChanged')
     def change_x_source(self, idx: int):
@@ -25,29 +31,41 @@ class InterpolDialog(QtWidgets.QDialog, Ui_Dialog):
     def set_data(self, data, current_gid):
         self.graph_combobox.blockSignals(True)
         self._data = {}
+        dest_idx = 0
         for (gid, graph_name), sets in data.items():
             self.graph_combobox.addItem(graph_name, userData=gid)
             self.dest_combobox.addItem(graph_name, userData=gid)
+            if self._dest_graph == gid:
+                dest_idx = self.dest_combobox.currentIndex()
             if gid == current_gid:
                 self.make_list(sets)
             self._data[gid] = sets
         self.graph_combobox.blockSignals(False)
-        self.change_graph(0)
+        self.change_graph(dest_idx)
 
     def make_list(self, current_sets):
         for sid, set_name in current_sets:
             item = QtWidgets.QListWidgetItem(set_name)
-            item.setData(QtCore.Qt.UserRole, sid)
+            item.setData(QtCore.Qt.ItemDataRole.UserRole, sid)
-            item.setCheckState(QtCore.Qt.Checked)
+            item.setCheckState(QtCore.Qt.CheckState.Checked)
             self.listWidget.addItem(item)
 
     @QtCore.pyqtSlot(int, name='on_graph_combobox_currentIndexChanged')
     def change_graph(self, idx: int):
         self.set_combobox.clear()
-        gid = self.graph_combobox.itemData(idx, QtCore.Qt.UserRole)
+        gid = self.graph_combobox.itemData(idx, QtCore.Qt.ItemDataRole.UserRole)
+        set_idx = -1
         if gid is not None:
-            for set_key, set_name in self._data[gid]:
+            for i, (set_key, set_name) in enumerate(self._data[gid]):
+                print(self._src_id, set_key, set_name, i)
                 self.set_combobox.addItem(set_name, userData=set_key)
+                print(self.set_combobox.currentIndex())
+                if self._src_id == set_key:
+                    set_idx = i
+
+            print(set_idx)
+            if set_idx > -1:
+                self.set_combobox.setCurrentIndex(set_idx)
 
     def collect_parameter(self):
         xlog = self.xlog_checkBox.isChecked()
@@ -71,21 +89,35 @@ class InterpolDialog(QtWidgets.QDialog, Ui_Dialog):
 
             x_src = (start, stop, step, loggy)
         else:
-            x_src = (self.set_combobox.currentData(QtCore.Qt.UserRole),)
+            self._src_id = self.set_combobox.currentData(QtCore.Qt.ItemDataRole.UserRole)
+            x_src = (self._src_id,)
 
-        dest_graph = self.dest_combobox.currentData(QtCore.Qt.UserRole)
+        self._dest_graph = self.dest_combobox.currentData(QtCore.Qt.ItemDataRole.UserRole)
 
         use_data = []
         for i in range(self.listWidget.count()):
             item = self.listWidget.item(i)
-            if item.checkState() == QtCore.Qt.Checked:
+            if item.checkState() == QtCore.Qt.CheckState.Checked:
-                use_data.append(item.data(QtCore.Qt.UserRole))
+                use_data.append(item.data(QtCore.Qt.ItemDataRole.UserRole))
 
-        self.new_data.emit(use_data, mode, xlog, ylog, x_src, dest_graph)
+        self.new_data.emit(use_data, mode, xlog, ylog, x_src, self._dest_graph)
 
         return True
 
-    def accept(self):
+    def _save_state(self):
-        success = self.collect_parameter()
+        self._src_id = self.set_combobox.currentData(QtCore.Qt.ItemDataRole.UserRole)
-        if success:
+        self._dest_graph = self.dest_combobox.currentData(QtCore.Qt.ItemDataRole.UserRole)
-            super().accept()
+
+    @QtCore.pyqtSlot(QtWidgets.QAbstractButton, name='on_buttonBox_clicked')
+    def check_next_actions(self, bttn: QtWidgets.QAbstractButton):
+        role = self.buttonBox.buttonRole(bttn)
+        self._save_state()
+
+        if role == self.buttonBox.ButtonRole.RejectRole:
+            self.close()
+        else:
+            success = self.collect_parameter()
+
+            if success and role == self.buttonBox.ButtonRole.AcceptRole:
+                self.close()
+

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):
         """
@@ -527,26 +540,37 @@ class Points:
 
         return self
 
-    def cut(self, low_lim: float = None, high_lim: float = None):
+    def cut(self, x_low: float = None, x_high: float = None, y_low: float = None, y_high: float = None):
         """
         Cut
         Args:
-            low_lim:
+            x_low:  Lower limit
-            high_lim:
+            x_high: Upper limit for x values
+            y_low:  Lower limit
+            y_high: Upper limit for x valuew
 
         Returns:
 
         """
-        if low_lim is None and high_lim is None:
+
+        if x_low is None and x_high is None and y_low is None and y_high is None:
             return self
 
-        if low_lim is None:
+        if x_low is None:
-            low_lim = np.min(self._x)
+            x_low = np.min(self._x)-1
 
-        if high_lim is None:
+        if x_high is None:
-            high_lim = np.max(self._x)
+            x_high = np.max(self._x)+1
 
-        _mask = np.ma.masked_inside(self._x, low_lim, high_lim).mask
+        if y_low is None:
+            y_low = np.min(self._y.real)-1
+
+        if y_high is None:
+            y_high = np.max(self._y.real)+1
+
+        x_mask = (self._x >= x_low) & (self._x <= x_high)
+        y_mask = (self._y.real >= y_low) & (self._y.real <= y_high)
+        _mask = x_mask & y_mask
 
         self._x = self._x[_mask]
         self._y = self._y[_mask]

src/nmreval/distributions/energy.py

@@ -3,7 +3,12 @@ from ctypes import c_double, cast, pointer, c_void_p
 
 import numpy as np
 from scipy import LowLevelCallable
-from scipy.integrate import quad, simps as simpson
+
+from scipy.integrate import quad
+try:
+    from scipy.integrate import simps as simpson
+except ImportError:
+    from scipy.integrate import simpson
 
 from .base import Distribution
 from ..lib.utils import ArrayLike

src/nmreval/fit/_meta.py

@@ -9,7 +9,13 @@ from inspect import signature, Parameter
 class ModelFactory:
 
     @staticmethod
-    def create_from_list(funcs: list, left=None, func_order=None, param_len=None, left_cnt=None):
+    def create_from_list(
+            funcs: list,
+            left=None,
+            func_order: list[int] = None,
+            param_len: list[int] = None,
+            left_cnt: int = 0,
+    ):
         if func_order is None:
             func_order = []
 
@@ -20,32 +26,50 @@ class ModelFactory:
             if not func['active']:
                 continue
 
-            func_order.append(func['cnt'])
-            param_len.append(len(func['func'].params))
-
             if func['children']:
-                right, _, _ = ModelFactory.create_from_list(func['children'], left_cnt=func['pos'],
+                f = func.copy()
-                                                            func_order=func_order, param_len=param_len)
+                f['children'] = []
-                right_cnt = None
+                right, _, _, right_cnt = ModelFactory.create_from_list(
-                right = MultiModel(func['func'], right, func['children'][0]['op'], left_idx=func['cnt'], right_idx=None)
+                    [f] + func['children'],
+                    left_cnt=func['pos'],
+                    func_order=func_order,
+                    param_len=param_len,
+                )
             else:
                 right = func['func']
                 right_cnt = func['cnt']
 
+                func_order.append(func['cnt'])
+                param_len.append(len(func['func'].params))
+
             if left is None:
                 left = right
                 left_cnt = right_cnt
             else:
-                left = MultiModel(left, right, func['op'],
+                left = MultiModel(left, right, func['op'], left_idx=left_cnt, right_idx=right_cnt)
-                                  left_idx=left_cnt, right_idx=right_cnt)
 
-        return left, func_order, param_len
+        return left, func_order, param_len, left_cnt
 
 
 class MultiModel:
-    op_repr = {operator.add: ' + ', operator.mul: ' * ', operator.sub: ' - ', operator.truediv: ' / '}
+    op_repr = {
-    str_op = {'+': operator.add, '*': operator.mul, '-': operator.sub, '/': operator.truediv}
+        operator.add: ' + ',
-    int_op = {0: operator.add, 1: operator.mul, 2: operator.sub, 3: operator.truediv}
+        operator.mul: ' * ',
+        operator.sub: ' - ',
+        operator.truediv: ' / ',
+    }
+    str_op = {
+        '+': operator.add,
+        '*': operator.mul,
+        '-': operator.sub,
+        '/': operator.truediv,
+    }
+    int_op = {
+        0: operator.add,
+        1: operator.mul,
+        2: operator.sub,
+        3: operator.truediv,
+    }
 
     def __init__(self,
                  left: Any,
@@ -69,6 +93,9 @@ class MultiModel:
         if self._op is None:
             raise ValueError('Invalid binary operator.')
 
+        if right_idx is None:
+            right_idx = left_idx + 1
+
         self.name = '('
         self.params = []
         self.bounds = []

src/nmreval/fit/data.py

@@ -6,10 +6,13 @@ from .model import Model
 from .parameter import Parameters, Parameter
 
 
-class Data(object):
+class Data:
-    def __init__(self, x, y, we=None, idx=None):
+    def __init__(self, x, y, we=None, idx=None, complex_type: int = 0):
         self.x = np.asarray(x)
         self.y = np.asarray(y)
+        if self.x.size == 0 or self.y.size == 0:
+            raise ValueError("Data is empty")
+
         if self.y.shape[0] != self.x.shape[0]:
             raise ValueError(f'x and y have different lengths {self.x.shape[0]} and {self.y.shape[0]}')
 
@@ -20,6 +23,7 @@ class Data(object):
         self.parameter = Parameters()
         self.para_keys: list = []
         self.fun_kwargs = {}
+        self.complex_type = complex_type
 
     def __len__(self):
         return self.y.shape[0]

src/nmreval/fit/minimizer.py

@@ -361,7 +361,7 @@ class FitRoutine(object):
         with np.errstate(all='ignore'):
             res = optimize.least_squares(cost, p0, bounds=(lb, ub), max_nfev=500 * len(p0))
 
-        err, corr, partial_corr = self._calc_error(res.jac, np.sum(res.fun**2), *res.jac.shape)
+        err, corr, partial_corr = _calc_error(res.jac, np.sum(res.fun**2), *res.jac.shape)
         self.make_results(data, res.x, var, data.para_keys, res.jac.shape,
                           err=err, corr=corr, partial_corr=partial_corr)
 
@@ -375,7 +375,7 @@ class FitRoutine(object):
         with np.errstate(all='ignore'):
             res = optimize.least_squares(cost, p0, bounds=(lb, ub), max_nfev=500 * len(p0))
 
-        err, corr, partial_corr = self._calc_error(res.jac, np.sum(res.fun**2), *res.jac.shape)
+        err, corr, partial_corr = _calc_error(res.jac, np.sum(res.fun**2), *res.jac.shape)
         for v, var_pars_k in zip(data, data_pars):
             self.make_results(v, res.x, var, var_pars_k, res.jac.shape,
                               err=err, corr=corr, partial_corr=partial_corr)
@@ -458,9 +458,17 @@ class FitRoutine(object):
             self.make_results(v, res.beta, var, var_pars_k, (sum(len(d) for d in data), len(p0)),
                               err=res.sd_beta, corr=corr, partial_corr=partial_corr)
 
-    def make_results(self, data, p, var_pars, used_pars, shape,
+    def make_results(
-                     err=None, corr=None, partial_corr=None):
+            self,
-
+            data: Data,
+            p: list[float],
+            var_pars: list[str],
+            used_pars: list[str],
+            shape: tuple[int, int],
+            err: list[float] = None,
+            corr: np.ndarray = None,
+            partial_corr: np.ndarray = None,
+    ):
         if err is None:
             err = [0] * len(p)
 
@@ -498,52 +506,54 @@ class FitRoutine(object):
         model = data.get_model()
 
         self.result[idx] = FitResultCreator.make_with_model(
-            model,
+            model=model,
-            data.x,
+            x_orig=data.x,
-            data.y,
+            y_orig=data.y,
-            actual_parameters,
+            p=actual_parameters,
-            data.fun_kwargs,
+            fun_kwargs=data.fun_kwargs,
-            data.we_string,
+            we=data.we_string,
-            data.idx,
+            idx=data.idx,
-            *shape,
+            nobs=shape[0],
+            nvar=shape[1],
             corr=actual_corr,
             pcorr=actual_pcorr,
+            data_mode=data.complex_type,
         )
 
         return self.result
 
-    @staticmethod
-    def _calc_error(jac, chi, nobs, nvars):
-        # copy of scipy.curve_fit to calculate covariance
-        # noinspection PyTupleAssignmentBalance
-        try:
-            _, s, vt = la.svd(jac, full_matrices=False)
-        except ValueError as e:
-            # this may be issue #39: On entry to DGESSD parameter had an illegal value
-            # catch this exception and ignore error calculation
-            logger.error(f'Error calculation failed with {e.args}')
-            pcov = None
-        else:
-            threshold = EPS * max(jac.shape) * s[0]
-            s = s[s > threshold]
-            vt = vt[:s.size]
-            pcov = np.dot(vt.T / s**2, vt) * chi / (nobs - nvars)
 
-        if pcov is None:
+def _calc_error(jac, chi, nobs, nvars):
-            _err = np.zeros(nvars)
+    # copy of scipy.curve_fit to calculate covariance
-            corr = np.zeros((nvars, nvars))
+    # noinspection PyTupleAssignmentBalance
-        else:
+    try:
-            _err = np.sqrt(np.diag(pcov))
+        _, s, vt = la.svd(jac, full_matrices=False)
-            corr = pcov / (_err[:, None] * _err[None, :])
+    except ValueError as e:
+        # this may be issue #39: On entry to DGESSD parameter had an illegal value
+        # catch this exception and ignore error calculation
+        logger.error(f'Error calculation failed with {e.args}')
+        pcov = None
+    else:
+        threshold = EPS * max(jac.shape) * s[0]
+        s = s[s > threshold]
+        vt = vt[:s.size]
+        pcov = np.dot(vt.T / s**2, vt) * chi / (nobs - nvars)
 
-        corr = corr.astype(np.float64)
+    if pcov is None:
-        try:
+        _err = np.zeros(nvars)
-            corr_inv = np.linalg.inv(corr)
+        corr = np.zeros((nvars, nvars))
-            corr_inv_diag = np.diag(np.sqrt(1 / np.diag(corr_inv)))
+    else:
-            partial_corr = -1. * np.dot(np.dot(corr_inv_diag, corr_inv), corr_inv_diag)  # Partial correlation matrix
+        _err = np.sqrt(np.diag(pcov))
-            partial_corr[np.diag_indices_from(partial_corr)] = 1.
+        corr = pcov / (_err[:, None] * _err[None, :])
-        except np.linalg.LinAlgError:
-            partial_corr = corr
 
-        return _err, corr, partial_corr
+    corr = corr.astype(np.float64)
+    try:
+        corr_inv = np.linalg.inv(corr)
+        corr_inv_diag = np.diag(np.sqrt(1 / np.diag(corr_inv)))
+        partial_corr = -1. * np.dot(np.dot(corr_inv_diag, corr_inv), corr_inv_diag)  # Partial correlation matrix
+        partial_corr[np.diag_indices_from(partial_corr)] = 1.
+    except np.linalg.LinAlgError:
+        partial_corr = corr
+
+    return _err, corr, partial_corr
 

src/nmreval/fit/model.py

@@ -9,7 +9,7 @@ from ._meta import MultiModel
 from .parameter import Parameters, Parameter
 
 
-class Model(object):
+class Model:
     def __init__(self, model, *args, **kwargs):
         self.idx = kwargs.pop('idx', None)
 

src/nmreval/fit/result.py

@@ -11,6 +11,7 @@ from scipy.stats import f as fdist
 from scipy.interpolate import interp1d
 
 from ._meta import MultiModel
+from .model import Model
 from .parameter import Parameter
 from ..data.points import Points
 from ..data.signals import Signal
@@ -36,17 +37,30 @@ class FitResultCreator:
         else:
             resid = kwargs['y'] - y_orig
 
-        stats = FitResultCreator.calc_statistics(resid, _y)
+        stats = calc_statistics(resid, _y)
 
-        return FitResult(kwargs['x'], kwargs['y'], x_orig, y_orig, params, dict(kwargs['choice']), resid, 0, 0,
+        return FitResult(
-                         kwargs['name'], stats, idx)
+            x=kwargs['x'],
+            y=kwargs['y'],
+            x_data=x_orig,
+            y_data=y_orig,
+            params=params,
+            fun_kwargs=dict(kwargs['choice']),
+            resid=resid,
+            nobs=0,
+            nvar=0,
+            we='',
+            name=kwargs['name'],
+            stats=stats,
+            idx=idx,
+        )
 
     @staticmethod
     def make_with_model(
             model: 'Model',
             x_orig: np.ndarray,
             y_orig: np.ndarray,
-            p: 'Parameters',
+            p: list,
             fun_kwargs: dict,
             we: str,
             idx: str | None,
@@ -54,6 +68,7 @@ class FitResultCreator:
             nvar: int,
             corr:  np.ndarray,
             pcorr: np.ndarray,
+            data_mode: int,
     ) -> FitResult:
         if np.all(x_orig > 0) and (np.max(x_orig) > 100 * np.min(x_orig)):
             islog = True
@@ -83,17 +98,11 @@ class FitResultCreator:
             actual_mode = fun_kwargs['complex_mode']
             fun_kwargs['complex_mode'] = 0
 
-        _y = model.func(p_final, _x, **fun_kwargs)
+        _y = check_complex(model.func(p_final, _x, **fun_kwargs), actual_mode, data_mode)
 
-        if not actual_mode < 0:
+        fun_kwargs['complex_mode'] = actual_mode
-            if actual_mode == 1:
-                _y.imag = 0
-            elif actual_mode == 2:
-                _y.real = 0
 
-            fun_kwargs['complex_mode'] = actual_mode
+        stats = calc_statistics(_y, resid, nobs, nvar)
-
-        stats = FitResultCreator.calc_statistics(_y, resid, nobs, nvar)
         varied = [p.var for p in parameters.values()]
 
         if corr is None:
@@ -134,38 +143,9 @@ class FitResultCreator:
             pcorr=partial_correlation,
             islog=islog,
             func=model,
+            data_complex=data_mode,
         )
 
-    @staticmethod
-    def calc_statistics(y, residual, nobs=None, nvar=None):
-        chi = (residual**2).sum()
-        try:
-            r = 1 - chi/((y-np.mean(y))**2).sum()
-        except RuntimeWarning:
-            r = -9999
-
-        if nobs is None:
-            nobs = 1
-
-        if nvar is None:
-            nvar = 0
-
-        dof = nobs - nvar
-        loglikehood = nobs * np.log(chi / nobs)
-
-        stats = {
-            'chi^2': chi,
-            'R^2': r,
-            'AIC': loglikehood + 2 * nvar,
-            'BIC': loglikehood + np.log(nobs) * nvar,
-            'adj. R^2': 1 - (nobs-1) / (dof+1e-13) * (1-r),
-            'red. chi^2': chi / (dof + 1e-13),
-        }
-
-        stats['AICc'] = stats['AIC'] + 2*(nvar+1)*nvar / (dof - 1 + 1e-13)
-
-        return stats
-
 
 class FitResult(Points):
 
@@ -188,7 +168,8 @@ class FitResult(Points):
             pcorr: np.ndarray = None,
             islog: bool = False,
             func=None,
-            **kwargs
+            data_complex: int = 1,
+            **kwargs,
     ):
 
         self.parameter, name = self._prepare_names(params, name)
@@ -210,6 +191,7 @@ class FitResult(Points):
         self.y_data = y_data
         self._model_name = name
         self._func = func
+        self._data_complex = data_complex
 
     @staticmethod
     def _prepare_names(parameter: dict, modelname: str):
@@ -418,20 +400,12 @@ class FitResult(Points):
         if self.func is None:
             raise ValueError('no fit function available to calculate new y values')
 
-        actual_mode = -1
-        if 'complex_mode' in self.fun_kwargs:
-            actual_mode = self.fun_kwargs['complex_mode']
-            self.fun_kwargs['complex_mode'] = 0
-
         new_fit = self.copy()
-        y_values = self.func.func(self.p_final, x_values, **self.fun_kwargs)
+        fun_kwargs = {k: v for k, v in self.fun_kwargs.items()}
-        if not actual_mode < 0:
+        if self.fun_kwargs.get('complex_mode', -1) == -1:
-            if actual_mode == 1:
+            fun_kwargs.pop('complex_mode', None)
-                y_values.imag = 0
+        y_values = self.func.func(self.p_final, x_values, **fun_kwargs)
-            elif actual_mode == 2:
+        y_values = check_complex(y_values, self.fun_kwargs.get('complex_mode', -1), self._data_complex)
-                y_values.real = 0
-
-            self.fun_kwargs['complex_mode'] = actual_mode
 
         new_fit.set_data(x_values, y_values, y_err=0.0)
 
@@ -442,20 +416,16 @@ class FitResult(Points):
             raise ValueError('no fit function available to calculate new y values')
 
         part_functions = []
-        actual_mode = -1
+        actual_mode = self.fun_kwargs.get('complex_mode', -1)
-        if 'complex_mode' in self.fun_kwargs:
+        fun_kwargs = {k: v for k, v in self.fun_kwargs.items()}
-            actual_mode = self.fun_kwargs['complex_mode']
+        if self.fun_kwargs.get('complex_mode', -1) == -1:
-            self.fun_kwargs['complex_mode'] = 0
+            fun_kwargs.pop('complex_mode', None)
 
         for sub_name, sub_y in zip(self.func.sub_name(), self.func.sub(self.p_final, x_values, **self.fun_kwargs)):
-            if not actual_mode < 0:
+            sub_y = check_complex(sub_y, actual_mode, self._data_complex)
-                if actual_mode == 1:
-                    sub_y.imag = 0
-                elif actual_mode == 2:
-                    sub_y.real = 0
 
+            if np.iscomplexobj(sub_y):
                 part_functions.append(Signal(x_values, sub_y, name=sub_name))
-
             else:
                 part_functions.append(Points(x_values, sub_y, name=sub_name))
 
@@ -463,3 +433,49 @@ class FitResult(Points):
             self.fun_kwargs['complex_mode'] = actual_mode
 
         return part_functions
+
+
+def check_complex(y, model_complex, data_complex):
+    if not np.iscomplexobj(y):
+        return y
+
+    if model_complex == 1:
+        y.imag = 0
+        if data_complex == 1:
+            y = y.real
+    elif model_complex == 2:
+        y.real = 0
+        if data_complex == 1:
+            y = y.imag
+
+    return y
+
+
+def calc_statistics(y, residual, nobs=None, nvar=None):
+    chi = (residual**2).sum()
+    try:
+        r = 1 - chi/((y-np.mean(y))**2).sum()
+    except RuntimeWarning:
+        r = -9999
+
+    if nobs is None:
+        nobs = 1
+
+    if nvar is None:
+        nvar = 0
+
+    dof = nobs - nvar
+    loglikehood = nobs * np.log(chi / nobs)
+
+    stats = {
+        'chi^2': chi,
+        'R^2': r,
+        'AIC': loglikehood + 2 * nvar,
+        'BIC': loglikehood + np.log(nobs) * nvar,
+        'adj. R^2': 1 - (nobs-1) / (dof+1e-13) * (1-r),
+        'red. chi^2': chi / (dof + 1e-13),
+    }
+
+    stats['AICc'] = stats['AIC'] + 2*(nvar+1)*nvar / (dof - 1 + 1e-13)
+
+    return stats

src/nmreval/io/asciireader.py

@@ -49,7 +49,7 @@ class AsciiReader:
         with self.fname.open('r') as f:
             for i, line in enumerate(islice(f, len(self.header)+len(self.lines), num_lines)):
                 line = line.strip('\n\t\r, ')
-                line = re.sub(r'[\t ;,] *', ';', line)
+                line = re.sub(r'[\t ;,]+', ';', line)
                 line = line.split(';')
 
                 try:
@@ -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/nmreval/math/smooth.py

@@ -3,14 +3,21 @@ import numpy.polynomial.polynomial as poly
 from scipy import signal as signal
 
 
-__all__ = ['smooth', 'loess', 'savgol',
+__all__ = [
-           'running_max', 'running_min',
+    'smooth',
-           'running_var', 'running_std',
+    'loess',
-           'running_median', 'running_mean',
+    'savgol',
-           'running_sum']
+    'running_max',
+    'running_min',
+    'running_var',
+    'running_std',
+    'running_median',
+    'running_mean',
+    'running_sum',
+]
 
 
-def loess(x, y, window_size, it=0, deg=2):
+def loess(x, y, window_size: int, it: int = 0, deg: int = 2):
     # ULTRA LANGSAM !!!
     it = max(it, 0)
 
@@ -81,19 +88,19 @@ def savgol(x, y, window_size: int, deg: int = 2, mode: str = 'mirror'):
     return new_y
 
 
-def running_mean(x, y, window_size):
+def running_mean(x, y, window_size: int):
     return _running_func(np.nanmean, x, y, window_size)
 
 
-def running_median(x, y, window_size):
+def running_median(x, y, window_size: int):
     return _running_func(np.nanmedian, x, y, window_size)
 
 
-def running_std(x, y, window_size):
+def running_std(x, y, window_size: int):
     return _running_func(np.nanstd, x, y, window_size)
 
 
-def running_var(x, y, window_size):
+def running_var(x, y, window_size: int):
     return _running_func(np.nanvar, x, y, window_size)
 
 
@@ -132,11 +139,27 @@ def _moving_window(arr, nn):
     return np.lib.stride_tricks.as_strided(arr, shapes, strides)
 
 
-_funcs = {'loess': loess, 'savgol': savgol, 'mean': running_mean, 'median': running_median,
+_funcs = {
-          'std': running_std, 'var': running_var, 'max': running_max, 'min': running_min, 'sum': running_sum}
+    'loess': loess,
+    'savgol': savgol,
+    'mean': running_mean,
+    'median': running_median,
+    'std': running_std,
+    'var': running_var,
+    'max': running_max,
+    'min': running_min,
+    'sum': running_sum,
+}
 
 
-def smooth(data, window_size, mode='mean', logx=False, logy=False, **kwargs):
+def smooth(
+        data: 'Data',
+        window_size: int,
+        mode: str = 'mean',
+        logx: bool = False,
+        logy: bool = False,
+        **kwargs
+):
     try:
         func = _funcs[mode]
     except KeyError:
@@ -162,6 +185,6 @@ def smooth(data, window_size, mode='mean', logx=False, logy=False, **kwargs):
         new_y = 10**new_y
 
     new_data = data.copy()
-    new_data.set_data(x=new_x, y=new_y, y_err=None)
+    new_data.set_data(x=new_x, y=new_y, y_err=np.zeros_like(new_y))
 
     return new_data

src/nmreval/models/basic.py

@@ -191,6 +191,18 @@ class PowerLawCross:
         return ret_val
 
 
+class Sinc:
+    type = 'Basic'
+    name = 'Sinc'
+    equation = 'C * sinc((x-x_{0})/w)'
+    params = ['C', 'x_{0}', 'w']
+
+    @staticmethod
+    def func(x, c: float, x0: float, w: float):
+        # numpy sinc is defined as sin(pi*x)/(pi*x)
+        return c * np.sinc(((x-x0)/w)/np.pi)
+
+
 class Sine:
     """
     Wavy sine function

src/resources/_ui/basewindow.ui

@@ -172,6 +172,14 @@
     <property name="title">
      <string>&amp;Data</string>
     </property>
+    <widget class="QMenu" name="menuCut_to_visible_range">
+     <property name="title">
+      <string>Cut to visible range</string>
+     </property>
+     <addaction name="separator"/>
+     <addaction name="action_cut_xaxis"/>
+     <addaction name="action_cut_yaxis"/>
+    </widget>
     <addaction name="action_new_set"/>
     <addaction name="action_delete_sets"/>
     <addaction name="actionMove_between_plots"/>
@@ -181,7 +189,7 @@
     <addaction name="action_sort_pts"/>
     <addaction name="actionSkip_points"/>
     <addaction name="separator"/>
-    <addaction name="action_cut"/>
+    <addaction name="menuCut_to_visible_range"/>
     <addaction name="separator"/>
     <addaction name="actionChange_datatypes"/>
    </widget>
@@ -247,6 +255,7 @@
      <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"/>
@@ -437,30 +446,6 @@
    <addaction name="t1action"/>
    <addaction name="actionCalculateT1"/>
   </widget>
-  <widget class="QToolBar" name="toolBar_fit">
-   <property name="sizePolicy">
-    <sizepolicy hsizetype="Fixed" vsizetype="Fixed">
-     <horstretch>0</horstretch>
-     <verstretch>0</verstretch>
-    </sizepolicy>
-   </property>
-   <property name="windowTitle">
-    <string>Fit</string>
-   </property>
-   <property name="iconSize">
-    <size>
-     <width>24</width>
-     <height>24</height>
-    </size>
-   </property>
-   <attribute name="toolBarArea">
-    <enum>TopToolBarArea</enum>
-   </attribute>
-   <attribute name="toolBarBreak">
-    <bool>false</bool>
-   </attribute>
-   <addaction name="action_FitWidget"/>
-  </widget>
   <widget class="QToolBar" name="toolBar_spectrum">
    <property name="sizePolicy">
     <sizepolicy hsizetype="Preferred" vsizetype="Fixed">
@@ -885,11 +870,6 @@
     <string>Integration...</string>
    </property>
   </action>
-  <action name="action_cut">
-   <property name="text">
-    <string>Cut to visible range</string>
-   </property>
-  </action>
   <action name="actionMove_between_plots">
    <property name="text">
     <string>Move sets...</string>
@@ -1045,6 +1025,30 @@
     <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>
+  <action name="action_cut_xaxis">
+   <property name="text">
+    <string>x axis</string>
+   </property>
+   <property name="toolTip">
+    <string>Remove data points outside visible x range.</string>
+   </property>
+  </action>
+  <action name="action_cut_yaxis">
+   <property name="text">
+    <string>y axis</string>
+   </property>
+   <property name="toolTip">
+    <string>Remove data points outside visible y range. Uses real part of points.</string>
+   </property>
+  </action>
  </widget>
  <customwidgets>
   <customwidget>

src/resources/_ui/fcreader.ui

@@ -96,11 +96,14 @@
    <item>
     <widget class="QGroupBox" name="region_box">
      <property name="title">
-      <string>Evaluate region (empty values default to start/end)</string>
+      <string>Evaluate region (empty values default to values of the script)</string>
      </property>
      <property name="checkable">
       <bool>true</bool>
      </property>
+     <property name="checked">
+      <bool>false</bool>
+     </property>
      <layout class="QHBoxLayout" name="horizontalLayout">
       <property name="spacing">
        <number>3</number>
@@ -311,7 +314,11 @@
        </widget>
       </item>
       <item row="3" column="1">
-       <widget class="QComboBox" name="graph_comboBox"/>
+       <widget class="QComboBox" name="graph_comboBox">
+        <property name="enabled">
+         <bool>false</bool>
+        </property>
+       </widget>
       </item>
       <item row="3" column="0">
        <widget class="QCheckBox" name="graph_checkbox">

src/resources/_ui/fitmodelwidget.ui

@@ -67,6 +67,12 @@
          <verstretch>0</verstretch>
         </sizepolicy>
        </property>
+       <property name="maximumSize">
+        <size>
+         <width>160</width>
+         <height>16777215</height>
+        </size>
+       </property>
        <property name="toolTip">
         <string>Initial values</string>
        </property>
@@ -92,6 +98,13 @@
        </property>
       </widget>
      </item>
+     <item>
+      <widget class="QPushButton" name="reset_button">
+       <property name="text">
+        <string>Use global</string>
+       </property>
+      </widget>
+     </item>
     </layout>
    </item>
    <item>
@@ -151,6 +164,12 @@
           <verstretch>0</verstretch>
          </sizepolicy>
         </property>
+        <property name="maximumSize">
+         <size>
+          <width>100</width>
+          <height>16777215</height>
+         </size>
+        </property>
         <property name="toolTip">
          <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Lower bound. Same bound is used for all data. Leave empty for no boundary condition.&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
         </property>
@@ -195,6 +214,12 @@
           <verstretch>0</verstretch>
          </sizepolicy>
         </property>
+        <property name="maximumSize">
+         <size>
+          <width>100</width>
+          <height>16777215</height>
+         </size>
+        </property>
         <property name="toolTip">
          <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Upper bound. Same bound is used for all data. Leave empty for no boundary condition.&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
         </property>

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>

src/resources/_ui/interpol_dialog.ui

@@ -119,7 +119,7 @@
       <enum>Qt::Horizontal</enum>
      </property>
      <property name="standardButtons">
-      <set>QDialogButtonBox::Cancel|QDialogButtonBox::Ok</set>
+      <set>QDialogButtonBox::Apply|QDialogButtonBox::Cancel|QDialogButtonBox::Ok</set>
      </property>
     </widget>
    </item>
@@ -300,38 +300,5 @@
   <tabstop>dest_combobox</tabstop>
  </tabstops>
  <resources/>
- <connections>
+ <connections/>
-  <connection>
-   <sender>buttonBox</sender>
-   <signal>accepted()</signal>
-   <receiver>Dialog</receiver>
-   <slot>accept()</slot>
-   <hints>
-    <hint type="sourcelabel">
-     <x>251</x>
-     <y>490</y>
-    </hint>
-    <hint type="destinationlabel">
-     <x>157</x>
-     <y>274</y>
-    </hint>
-   </hints>
-  </connection>
-  <connection>
-   <sender>buttonBox</sender>
-   <signal>rejected()</signal>
-   <receiver>Dialog</receiver>
-   <slot>reject()</slot>
-   <hints>
-    <hint type="sourcelabel">
-     <x>319</x>
-     <y>490</y>
-    </hint>
-    <hint type="destinationlabel">
-     <x>286</x>
-     <y>274</y>
-    </hint>
-   </hints>
-  </connection>
- </connections>
 </ui>

src/resources/_ui/smoothdialog.ui

@@ -17,7 +17,20 @@
    <property name="spacing">
     <number>3</number>
    </property>
-   <item row="1" column="0">
+   <item row="7" column="0">
+    <spacer name="verticalSpacer">
+     <property name="orientation">
+      <enum>Qt::Vertical</enum>
+     </property>
+     <property name="sizeHint" stdset="0">
+      <size>
+       <width>20</width>
+       <height>40</height>
+      </size>
+     </property>
+    </spacer>
+   </item>
+   <item row="2" column="0">
     <widget class="QLabel" name="frac_label">
      <property name="text">
       <string>Window length</string>
@@ -27,68 +40,14 @@
      </property>
     </widget>
    </item>
-   <item row="3" column="0" colspan="2">
+   <item row="5" column="0" colspan="2">
-    <widget class="QWidget" name="widget_2" native="true">
-     <layout class="QHBoxLayout" name="horizontalLayout_3">
-      <property name="spacing">
-       <number>3</number>
-      </property>
-      <property name="leftMargin">
-       <number>0</number>
-      </property>
-      <property name="topMargin">
-       <number>0</number>
-      </property>
-      <property name="rightMargin">
-       <number>0</number>
-      </property>
-      <property name="bottomMargin">
-       <number>0</number>
-      </property>
-      <item>
-       <widget class="QLabel" name="label_3">
-        <property name="text">
-         <string>Iterations</string>
-        </property>
-        <property name="buddy">
-         <cstring>iter_spinBox</cstring>
-        </property>
-       </widget>
-      </item>
-      <item>
-       <widget class="QSpinBox" name="iter_spinBox">
-        <property name="maximum">
-         <number>3</number>
-        </property>
-        <property name="singleStep">
-         <number>1</number>
-        </property>
-        <property name="value">
-         <number>1</number>
-        </property>
-       </widget>
-      </item>
-     </layout>
-    </widget>
-   </item>
-   <item row="4" column="0" colspan="2">
     <widget class="Line" name="line">
      <property name="orientation">
       <enum>Qt::Horizontal</enum>
      </property>
     </widget>
    </item>
-   <item row="7" column="0" colspan="2">
+   <item row="3" column="0" colspan="2">
-    <widget class="QDialogButtonBox" name="buttonBox">
-     <property name="orientation">
-      <enum>Qt::Horizontal</enum>
-     </property>
-     <property name="standardButtons">
-      <set>QDialogButtonBox::Apply|QDialogButtonBox::Cancel|QDialogButtonBox::Ok</set>
-     </property>
-    </widget>
-   </item>
-   <item row="2" column="0" colspan="2">
     <widget class="QWidget" name="widget" native="true">
      <layout class="QHBoxLayout" name="horizontalLayout_2">
       <property name="spacing">
@@ -132,7 +91,65 @@
      </layout>
     </widget>
    </item>
-   <item row="1" column="1">
+   <item row="6" column="1">
+    <widget class="QCheckBox" name="y_checkBox">
+     <property name="text">
+      <string>y log-spaced?</string>
+     </property>
+    </widget>
+   </item>
+   <item row="6" column="0">
+    <widget class="QCheckBox" name="x_checkBox">
+     <property name="text">
+      <string>x log-spaced?</string>
+     </property>
+    </widget>
+   </item>
+   <item row="4" column="0" colspan="2">
+    <widget class="QWidget" name="widget_2" native="true">
+     <layout class="QHBoxLayout" name="horizontalLayout_3">
+      <property name="spacing">
+       <number>3</number>
+      </property>
+      <property name="leftMargin">
+       <number>0</number>
+      </property>
+      <property name="topMargin">
+       <number>0</number>
+      </property>
+      <property name="rightMargin">
+       <number>0</number>
+      </property>
+      <property name="bottomMargin">
+       <number>0</number>
+      </property>
+      <item>
+       <widget class="QLabel" name="label_3">
+        <property name="text">
+         <string>Iterations</string>
+        </property>
+        <property name="buddy">
+         <cstring>iter_spinBox</cstring>
+        </property>
+       </widget>
+      </item>
+      <item>
+       <widget class="QSpinBox" name="iter_spinBox">
+        <property name="maximum">
+         <number>3</number>
+        </property>
+        <property name="singleStep">
+         <number>1</number>
+        </property>
+        <property name="value">
+         <number>1</number>
+        </property>
+       </widget>
+      </item>
+     </layout>
+    </widget>
+   </item>
+   <item row="2" column="1">
     <widget class="QSpinBox" name="frac_spinBox">
      <property name="toolTip">
       <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Number of data points used as smoothing window.&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
@@ -145,7 +162,17 @@
      </property>
     </widget>
    </item>
-   <item row="0" column="0" colspan="2">
+   <item row="8" column="0" colspan="2">
+    <widget class="QDialogButtonBox" name="buttonBox">
+     <property name="orientation">
+      <enum>Qt::Horizontal</enum>
+     </property>
+     <property name="standardButtons">
+      <set>QDialogButtonBox::Apply|QDialogButtonBox::Cancel|QDialogButtonBox::Ok</set>
+     </property>
+    </widget>
+   </item>
+   <item row="1" column="0" colspan="2">
     <widget class="QComboBox" name="comboBox">
      <item>
       <property name="text">
@@ -194,30 +221,13 @@
      </item>
     </widget>
    </item>
-   <item row="6" column="0">
+   <item row="0" column="0" colspan="2">
-    <spacer name="verticalSpacer">
+    <widget class="QLabel" name="label_2">
-     <property name="orientation">
-      <enum>Qt::Vertical</enum>
-     </property>
-     <property name="sizeHint" stdset="0">
-      <size>
-       <width>20</width>
-       <height>40</height>
-      </size>
-     </property>
-    </spacer>
-   </item>
-   <item row="5" column="1">
-    <widget class="QCheckBox" name="y_checkBox">
      <property name="text">
-      <string>y log-spaced?</string>
+      <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;&lt;span style=&quot; font-weight:600;&quot;&gt;Note:&lt;/span&gt; Sets must be sorted for correct results&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
      </property>
-    </widget>
+     <property name="margin">
-   </item>
+      <number>3</number>
-   <item row="5" column="0">
-    <widget class="QCheckBox" name="x_checkBox">
-     <property name="text">
-      <string>x log-spaced?</string>
      </property>
     </widget>
    </item>