bugfixes-01012024 (#197)

Co-authored-by: Dominik Demuth <dominik.demuth@physik.tu-darmstadt.de>
Reviewed-on: IPKM/nmreval#197

src/gui_qt/_py/fitresult.py

@@ -1,6 +1,6 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'src/resources/_ui/fitresult.ui'
+# Form implementation generated from reading ui file 'resources/_ui/fitresult.ui'
 #
 # Created by: PyQt5 UI code generator 5.15.10
 #
@@ -27,25 +27,48 @@ class Ui_Dialog(object):
         self.stackPage1 = QtWidgets.QWidget()
         self.stackPage1.setObjectName("stackPage1")
         self.gridLayout_3 = QtWidgets.QGridLayout(self.stackPage1)
-        self.gridLayout_3.setContentsMargins(3, 3, 3, 3)
+        self.gridLayout_3.setContentsMargins(6, 3, 6, 3)
         self.gridLayout_3.setSpacing(3)
         self.gridLayout_3.setObjectName("gridLayout_3")
+        spacerItem = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
+        self.gridLayout_3.addItem(spacerItem, 2, 3, 1, 1)
         self.autoscale_box = QtWidgets.QToolButton(self.stackPage1)
         self.autoscale_box.setObjectName("autoscale_box")
-        self.gridLayout_3.addWidget(self.autoscale_box, 2, 0, 1, 1)
+        self.gridLayout_3.addWidget(self.autoscale_box, 2, 4, 1, 1)
-        self.logy_box = QtWidgets.QCheckBox(self.stackPage1)
+        spacerItem1 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
-        self.logy_box.setLayoutDirection(QtCore.Qt.LeftToRight)
+        self.gridLayout_3.addItem(spacerItem1, 2, 1, 1, 1)
-        self.logy_box.setObjectName("logy_box")
+        self.verticalGroupBox_2 = QtWidgets.QGroupBox(self.stackPage1)
-        self.gridLayout_3.addWidget(self.logy_box, 2, 3, 1, 1)
+        self.verticalGroupBox_2.setObjectName("verticalGroupBox_2")
-        self.graphicsView = GraphicsLayoutWidget(self.stackPage1)
+        self.verticalLayout_4 = QtWidgets.QVBoxLayout(self.verticalGroupBox_2)
-        self.graphicsView.setObjectName("graphicsView")
+        self.verticalLayout_4.setObjectName("verticalLayout_4")
-        self.gridLayout_3.addWidget(self.graphicsView, 0, 0, 1, 4)
+        self.logx_box = QtWidgets.QCheckBox(self.verticalGroupBox_2)
-        self.logx_box = QtWidgets.QCheckBox(self.stackPage1)
         self.logx_box.setLayoutDirection(QtCore.Qt.LeftToRight)
         self.logx_box.setObjectName("logx_box")
-        self.gridLayout_3.addWidget(self.logx_box, 2, 2, 1, 1)
+        self.verticalLayout_4.addWidget(self.logx_box)
-        spacerItem = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
+        self.logy_box = QtWidgets.QCheckBox(self.verticalGroupBox_2)
-        self.gridLayout_3.addItem(spacerItem, 2, 1, 1, 1)
+        self.logy_box.setLayoutDirection(QtCore.Qt.LeftToRight)
+        self.logy_box.setObjectName("logy_box")
+        self.verticalLayout_4.addWidget(self.logy_box)
+        self.gridLayout_3.addWidget(self.verticalGroupBox_2, 2, 2, 1, 1)
+        self.verticalGroupBox = QtWidgets.QGroupBox(self.stackPage1)
+        self.verticalGroupBox.setObjectName("verticalGroupBox")
+        self.verticalLayout = QtWidgets.QVBoxLayout(self.verticalGroupBox)
+        self.verticalLayout.setObjectName("verticalLayout")
+        self.rel_dev_button = QtWidgets.QRadioButton(self.verticalGroupBox)
+        self.rel_dev_button.setObjectName("rel_dev_button")
+        self.buttonGroup = QtWidgets.QButtonGroup(Dialog)
+        self.buttonGroup.setObjectName("buttonGroup")
+        self.buttonGroup.addButton(self.rel_dev_button)
+        self.verticalLayout.addWidget(self.rel_dev_button)
+        self.abs_dev_button = QtWidgets.QRadioButton(self.verticalGroupBox)
+        self.abs_dev_button.setChecked(True)
+        self.abs_dev_button.setObjectName("abs_dev_button")
+        self.buttonGroup.addButton(self.abs_dev_button)
+        self.verticalLayout.addWidget(self.abs_dev_button)
+        self.gridLayout_3.addWidget(self.verticalGroupBox, 2, 0, 1, 1)
+        self.graphicsView = GraphicsLayoutWidget(self.stackPage1)
+        self.graphicsView.setObjectName("graphicsView")
+        self.gridLayout_3.addWidget(self.graphicsView, 0, 0, 1, 5)
         self.stack.addTab(self.stackPage1, "")
         self.stackPage2 = QtWidgets.QWidget()
         self.stackPage2.setObjectName("stackPage2")
@@ -89,10 +112,6 @@ class Ui_Dialog(object):
         self.verticalLayout_3.addWidget(self.corr_tableWidget)
         self.stack.addTab(self.stackPage3, "")
         self.gridLayout.addWidget(self.stack, 0, 1, 5, 1)
-        self.buttonBox = QtWidgets.QDialogButtonBox(Dialog)
-        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok|QtWidgets.QDialogButtonBox.Retry)
-        self.buttonBox.setObjectName("buttonBox")
-        self.gridLayout.addWidget(self.buttonBox, 8, 0, 1, 2)
         self.param_tableWidget = QtWidgets.QTableWidget(Dialog)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Expanding)
         sizePolicy.setHorizontalStretch(0)
@@ -118,6 +137,20 @@ class Ui_Dialog(object):
         self.line.setFrameShadow(QtWidgets.QFrame.Sunken)
         self.line.setObjectName("line")
         self.gridLayout.addWidget(self.line, 5, 0, 1, 2)
+        self.sets_comboBox = ElideComboBox(Dialog)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.sets_comboBox.sizePolicy().hasHeightForWidth())
+        self.sets_comboBox.setSizePolicy(sizePolicy)
+        self.sets_comboBox.setMaximumSize(QtCore.QSize(400, 16777215))
+        self.sets_comboBox.setBaseSize(QtCore.QSize(200, 0))
+        self.sets_comboBox.setSizeAdjustPolicy(QtWidgets.QComboBox.AdjustToMinimumContentsLength)
+        self.sets_comboBox.setObjectName("sets_comboBox")
+        self.gridLayout.addWidget(self.sets_comboBox, 0, 0, 1, 1)
+        self.reject_fit_checkBox = QtWidgets.QCheckBox(Dialog)
+        self.reject_fit_checkBox.setObjectName("reject_fit_checkBox")
+        self.gridLayout.addWidget(self.reject_fit_checkBox, 2, 0, 1, 1)
         self.groupBox = QtWidgets.QGroupBox(Dialog)
         self.groupBox.setObjectName("groupBox")
         self.gridLayout_2 = QtWidgets.QGridLayout(self.groupBox)
@@ -186,20 +219,10 @@ class Ui_Dialog(object):
         self.horizontalLayout.addWidget(self.partial_checkBox)
         self.gridLayout_2.addLayout(self.horizontalLayout, 0, 0, 1, 4)
         self.gridLayout.addWidget(self.groupBox, 7, 0, 1, 2)
-        self.sets_comboBox = ElideComboBox(Dialog)
+        self.buttonBox = QtWidgets.QDialogButtonBox(Dialog)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
+        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok|QtWidgets.QDialogButtonBox.Retry)
-        sizePolicy.setHorizontalStretch(0)
+        self.buttonBox.setObjectName("buttonBox")
-        sizePolicy.setVerticalStretch(0)
+        self.gridLayout.addWidget(self.buttonBox, 8, 0, 1, 2)
-        sizePolicy.setHeightForWidth(self.sets_comboBox.sizePolicy().hasHeightForWidth())
-        self.sets_comboBox.setSizePolicy(sizePolicy)
-        self.sets_comboBox.setMaximumSize(QtCore.QSize(400, 16777215))
-        self.sets_comboBox.setBaseSize(QtCore.QSize(200, 0))
-        self.sets_comboBox.setSizeAdjustPolicy(QtWidgets.QComboBox.AdjustToMinimumContentsLength)
-        self.sets_comboBox.setObjectName("sets_comboBox")
-        self.gridLayout.addWidget(self.sets_comboBox, 0, 0, 1, 1)
-        self.reject_fit_checkBox = QtWidgets.QCheckBox(Dialog)
-        self.reject_fit_checkBox.setObjectName("reject_fit_checkBox")
-        self.gridLayout.addWidget(self.reject_fit_checkBox, 2, 0, 1, 1)
 
         self.retranslateUi(Dialog)
         self.stack.setCurrentIndex(0)
@@ -210,8 +233,12 @@ class Ui_Dialog(object):
         Dialog.setWindowTitle(_translate("Dialog", "Fit results"))
         self.autoscale_box.setToolTip(_translate("Dialog", "Auto-scale graph for all sets"))
         self.autoscale_box.setText(_translate("Dialog", "Autoscale all sets"))
-        self.logy_box.setText(_translate("Dialog", "logarithmic y axis"))
+        self.verticalGroupBox_2.setTitle(_translate("Dialog", "Logarithmic axes"))
-        self.logx_box.setText(_translate("Dialog", "logarithmic x axis"))
+        self.logx_box.setText(_translate("Dialog", "x axis"))
+        self.logy_box.setText(_translate("Dialog", "y axis"))
+        self.verticalGroupBox.setTitle(_translate("Dialog", "Residuals"))
+        self.rel_dev_button.setText(_translate("Dialog", "relative deviation"))
+        self.abs_dev_button.setText(_translate("Dialog", "absolute deviation"))
         self.stack.setTabText(self.stack.indexOf(self.stackPage1), _translate("Dialog", "Plot"))
         self.stack.setTabText(self.stack.indexOf(self.stackPage2), _translate("Dialog", "Statistics"))
         item = self.corr_tableWidget.horizontalHeaderItem(0)
@@ -224,6 +251,7 @@ class Ui_Dialog(object):
         item.setText(_translate("Dialog", "Partial Corr."))
         self.stack.setTabText(self.stack.indexOf(self.stackPage3), _translate("Dialog", "Correlations"))
         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"))
@@ -236,6 +264,5 @@ class Ui_Dialog(object):
         self.numx_line.setPlaceholderText(_translate("Dialog", "# pts"))
         self.curve_checkbox.setText(_translate("Dialog", "Plot fit curve"))
         self.partial_checkBox.setText(_translate("Dialog", "Plot partial functions"))
-        self.reject_fit_checkBox.setText(_translate("Dialog", "Reject this fit"))
 from ..lib.forms import ElideComboBox
 from pyqtgraph import GraphicsLayoutWidget

src/gui_qt/_py/graph.py

@@ -1,8 +1,8 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'src/resources/_ui/graph.ui'
+# Form implementation generated from reading ui file 'resources/_ui/graph.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.
@@ -271,8 +271,11 @@ class Ui_GraphWindow(object):
         self.label_4.setText(_translate("GraphWindow", "---"))
         self.apply_button.setText(_translate("GraphWindow", "Apply"))
         self.label_5.setText(_translate("GraphWindow", "Title"))
+        self.title_lineedit.setToolTip(_translate("GraphWindow", "<html><head/><body><p>Uses simple latex syntax, does not support italic/math environment. Sub-/superscripts need curly brackets.<br/></p><p>Example: \\alpha^{123}</p></body></html>"))
         self.label_6.setText(_translate("GraphWindow", "X Axis"))
+        self.xaxis_linedit.setToolTip(_translate("GraphWindow", "<html><head/><body><p>Uses simple latex syntax, does not support italic/math environment. Sub-/superscripts need curly brackets.<br/></p><p>Example: \\alpha^{123}</p></body></html>"))
         self.label_7.setText(_translate("GraphWindow", "Y Axis"))
+        self.yaxis_linedit.setToolTip(_translate("GraphWindow", "<html><head/><body><p>Uses simple latex syntax, does not support italic/math environment. Sub-/superscripts need curly brackets.<br/></p><p>Example: \\alpha^{123}</p></body></html>"))
         self.checkBox.setText(_translate("GraphWindow", "Show legend"))
 from ..lib.graph_items import NMRPlotWidget
 from ..lib.listwidget import QListWidgetSelect

src/gui_qt/fit/result.py

@@ -1,6 +1,7 @@
 from math import isnan
 
 from pyqtgraph import mkBrush, mkPen
+from numpy import abs as np_abs, isfinite as np_isfinite
 
 from nmreval.utils.text import convert
 from ..lib.graph_items import logTickValues
@@ -69,12 +70,16 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
 
         self.cmap = RdBuCMap(vmin=-1, vmax=1)
 
-        self.graph_checkBox.stateChanged.connect(lambda x: self.graph_comboBox.setEnabled(x == QtCore.Qt.Unchecked))
+        self.graph_checkBox.stateChanged.connect(
+            lambda x: self.graph_comboBox.setEnabled(x == QtCore.Qt.CheckState.Unchecked)
+        )
 
         self.logy_box.stateChanged.connect(lambda x: self.fit_plot.setLogMode(y=bool(x)))
         self.logx_box.stateChanged.connect(lambda x: self.fit_plot.setLogMode(x=bool(x)))
         self.resid_plot.setXLink(self.fit_plot)
 
+        self.buttonGroup.buttonToggled.connect(self._plot_residuals)
+
         self.set_results(results)
 
     def __call__(self, results: list):
@@ -112,7 +117,7 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
 
     @QtCore.pyqtSlot(int, name='on_sets_comboBox_currentIndexChanged')
     def set_parameter(self, idx: int):
-        set_id = self.sets_comboBox.itemData(idx, QtCore.Qt.UserRole)
+        set_id = self.sets_comboBox.itemData(idx, QtCore.Qt.ItemDataRole.UserRole)
 
         res = self._results[set_id]
         self.param_tableWidget.setRowCount(len(res.parameter))
@@ -138,11 +143,11 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
     def change_opts(self, _):
         idx = self.sets_comboBox.currentIndex()
 
-        self._opts[idx] = (self.reject_fit_checkBox.checkState() == QtCore.Qt.Checked,
+        self._opts[idx] = (self.reject_fit_checkBox.checkState() == QtCore.Qt.CheckState.Checked,
-                           self.del_prev_checkBox.checkState() == QtCore.Qt.Checked)
+                           self.del_prev_checkBox.checkState() == QtCore.Qt.CheckState.Checked)
 
     def show_results(self, idx):
-        set_id = self.sets_comboBox.itemData(idx, QtCore.Qt.UserRole)
+        set_id = self.sets_comboBox.itemData(idx, QtCore.Qt.ItemDataRole.UserRole)
         self.set_plot(set_id)
         self.set_correlation(set_id)
         self.set_statistics(set_id)
@@ -184,8 +189,6 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
             self.data_graph_imag.setData(x=res.x_data, y=res.y_data.imag)
             self.fit_graph.setData(x=res.x, y=res.y.real)
             self.fit_graph_imag.setData(x=res.x, y=res.y.imag)
-            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)
 
             for i, f in enumerate(sub_funcs):
                 item = PlotItem(x=f.x, y=f.y.real, pen=mkPen({'color': i, 'style': 2}))
@@ -194,8 +197,6 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
                 self.fit_plot.addItem(item)
 
         else:
-            self.resid_graph.setData(x=res.x_data, y=res.residual)
-            self.resid_graph_imag.setData(x=[], y=[])
             self.data_graph.setData(x=res.x_data, y=res.y_data)
             self.data_graph_imag.setData(x=[], y=[])
             self.fit_graph.setData(x=res.x, y=res.y)
@@ -205,6 +206,8 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
                 item = PlotItem(x=f.x, y=f.y, pen=mkPen({'color': i, 'style': 2}))
                 self.fit_plot.addItem(item)
 
+        self._plot_residuals(idx)
+
         self.logx_box.blockSignals(True)
         self.logx_box.setChecked(res.islog)
         self.logx_box.blockSignals(False)
@@ -225,6 +228,31 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
         else:
             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)
+
+        else:
+            if self.rel_dev_button.isChecked():
+                self.resid_graph.setData(x=res.x_data, y=res.residual / np_abs(res.y_data))
+            else:
+                self.resid_graph.setData(x=res.x_data, y=res.residual)
+            self.resid_graph_imag.setData(x=[], y=[])
+
     def set_correlation(self, idx: str):
         while self.corr_tableWidget.rowCount():
             self.corr_tableWidget.removeRow(0)
@@ -258,20 +286,20 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
         self.stats_tableWidget.setRowCount(len(res.statistics)+3)
 
         it = QtWidgets.QTableWidgetItem(f'{res.dof}')
-        it.setFlags(it.flags() ^ QtCore.Qt.ItemIsEditable)
+        it.setFlags(it.flags() ^ QtCore.Qt.ItemFlag.ItemIsEditable)
         self.stats_tableWidget.setVerticalHeaderItem(0, QtWidgets.QTableWidgetItem('DoF'))
         self.stats_tableWidget.setItem(0, 0, it)
 
         for col, (name, _, dof) in enumerate(self._previous_fits[idx], start=1):
             self.stats_tableWidget.setHorizontalHeaderItem(0, QtWidgets.QTableWidgetItem(name))
             it = QtWidgets.QTableWidgetItem(f'{dof}')
-            it.setFlags(it.flags() ^ QtCore.Qt.ItemIsEditable)
+            it.setFlags(it.flags() ^ QtCore.Qt.ItemFlag.ItemIsEditable)
             self.stats_tableWidget.setItem(0, col, it)
 
         for row, (k, v) in enumerate(res.statistics.items(), start=1):
             self.stats_tableWidget.setVerticalHeaderItem(row, QtWidgets.QTableWidgetItem(k))
             it = QtWidgets.QTableWidgetItem(f'{v:.4f}')
-            it.setFlags(it.flags() ^ QtCore.Qt.ItemIsEditable)
+            it.setFlags(it.flags() ^ QtCore.Qt.ItemFlag.ItemIsEditable)
             self.stats_tableWidget.setItem(row, 0, it)
 
             best_idx = -1
@@ -282,7 +310,7 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
                 else:
                     best_idx = col if best_val > stats[k] else max(0, best_idx)
                 it = QtWidgets.QTableWidgetItem(f'{stats[k]:.4f}')
-                it.setFlags(it.flags() ^ QtCore.Qt.ItemIsEditable)
+                it.setFlags(it.flags() ^ QtCore.Qt.ItemFlag.ItemIsEditable)
                 self.stats_tableWidget.setItem(row, col, it)
 
             if best_idx > -1:
@@ -299,11 +327,11 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
         for col, (_, stats, dof) in enumerate(self._previous_fits[idx], start=1):
             f_value, prob_f = res.f_test(stats['chi^2'], dof)
             it = QtWidgets.QTableWidgetItem(f'{f_value:.4g}')
-            it.setFlags(it.flags() ^ QtCore.Qt.ItemIsEditable)
+            it.setFlags(it.flags() ^ QtCore.Qt.ItemFlag.ItemIsEditable)
             self.corr_tableWidget.setItem(row, col, it)
 
             it = QtWidgets.QTableWidgetItem(f'{prob_f:.4g}')
-            it.setFlags(it.flags() ^ QtCore.Qt.ItemIsEditable)
+            it.setFlags(it.flags() ^ QtCore.Qt.ItemFlag.ItemIsEditable)
             if prob_f < 0.05:
                 it.setBackground(QtGui.QColor('green'))
                 it.setForeground(QtGui.QColor('white'))
@@ -319,14 +347,14 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
         elif button_type == self.buttonBox.Ok:
             graph = '-1'
             if self.parameter_checkbox.isChecked():
-                if self.graph_checkBox.checkState() == QtCore.Qt.Checked:
+                if self.graph_checkBox.checkState() == QtCore.Qt.CheckState.Checked:
                     graph = ''
                 else:
                     graph = self.graph_comboBox.currentData()
 
             plot_fits = self.curve_checkbox.isChecked()
 
-            parts = self.partial_checkBox.checkState() == QtCore.Qt.Checked
+            parts = self.partial_checkBox.checkState() == QtCore.Qt.CheckState.Checked
 
             extrapolate = [None, None, None]
             error = []
@@ -382,7 +410,7 @@ class FitExtension(QtWidgets.QDialog):
         gridLayout.addWidget(self.num_pts, 2, 1, 1, 1)
 
         self.buttonBox = QtWidgets.QDialogButtonBox()
-        self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
+        self.buttonBox.setOrientation(QtCore.Qt.Orientation.Horizontal)
         self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel | QtWidgets.QDialogButtonBox.Ok)
         gridLayout.addWidget(self.buttonBox, 3, 0, 1, 2)
 

src/gui_qt/graphs/graphwindow.py

@@ -73,7 +73,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         self.scene = self.plotItem.scene()
         self.scene.sigMouseMoved.connect(self.move_mouse)
 
-        self.checkBox.stateChanged.connect(lambda x: self.legend.setVisible(x == QtCore.Qt.Checked))
+        self.checkBox.stateChanged.connect(lambda x: self.legend.setVisible(x == QtCore.Qt.CheckState.Checked))
         self.label_button.toggled.connect(lambda x: self.label_widget.setVisible(x))
         self.limit_button.toggled.connect(lambda x: self.limit_widget.setVisible(x))
         self.gridbutton.toggled.connect(lambda x: self.graphic.showGrid(x=x, y=x))
@@ -237,9 +237,13 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             self.error_plots[n] = err_plot
 
             list_item = QtWidgets.QListWidgetItem(real_plot.opts.get('name', ''))
-            list_item.setData(QtCore.Qt.UserRole, n)
+            list_item.setData(QtCore.Qt.ItemDataRole.UserRole, n)
-            list_item.setFlags(QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsUserCheckable)
+            list_item.setFlags(
-            list_item.setCheckState(QtCore.Qt.Checked)
+                QtCore.Qt.ItemFlag.ItemIsEnabled |
+                QtCore.Qt.ItemFlag.ItemIsSelectable |
+                QtCore.Qt.ItemFlag.ItemIsUserCheckable
+            )
+            list_item.setCheckState(QtCore.Qt.CheckState.Checked)
             self.listWidget.addItem(list_item)
 
             toplevel += 1
@@ -271,7 +275,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
 
         for i in range(self.listWidget.count()-1, 0, -1):
             item = self.listWidget.item(i)
-            if item.data(QtCore.Qt.UserRole) in name:
+            if item.data(QtCore.Qt.ItemDataRole.UserRole) in name:
                 self.listWidget.takeItem(i)
 
         self.listWidget.blockSignals(False)
@@ -465,24 +469,37 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
                 _y = pos.y()
             self.mousePositionChanged.emit(_x, _y)
 
-    @QtCore.pyqtSlot(name='on_title_lineedit_returnPressed')
+    @QtCore.pyqtSlot(str, name='on_title_lineedit_textChanged')
-    @QtCore.pyqtSlot(name='on_xaxis_linedit_returnPressed')
+    @QtCore.pyqtSlot(str, name='on_xaxis_linedit_textChanged')
-    @QtCore.pyqtSlot(name='on_yaxis_linedit_returnPressed')
+    @QtCore.pyqtSlot(str, name='on_yaxis_linedit_textChanged')
-    def labels_changed(self):
+    def labels_changed(self, text: str):
-        label = {self.title_lineedit: 'title', self.xaxis_linedit: 'x', self.yaxis_linedit: 'y'}[self.sender()]
+        label = {
-        self.set_label(**{label: self.sender().text()})
+            self.title_lineedit: 'title',
+            self.xaxis_linedit: 'x',
+            self.yaxis_linedit: 'y',
+        }[self.sender()]
+        self.set_label(**{label: text})
 
-    def set_label(self, x=None, y=None, title=None):
+    def set_label(self, x: str = None, y: str = None, title: str = None):
         if title is not None:
-            self.plotItem.setTitle(convert(title, old='tex', new='html'), **{'size': '10pt', 'color': self._fgcolor})
+            self.plotItem.setTitle(
+                convert(title, old='tex', new='html'),
+                **{'size': '10pt', 'color': self._fgcolor},
+            )
 
         if x is not None:
-            self.plotItem.setLabel('bottom', convert(x, old='tex', new='html'),
+            self.plotItem.setLabel(
-                                   **{'font-size': '10pt', 'color': self._fgcolor.name()})
+                'bottom',
+                convert(x, old='tex', new='html'),
+                **{'font-size': '10pt', 'color': self._fgcolor.name()},
+            )
 
         if y is not None:
-            self.plotItem.setLabel('left', convert(y, old='tex', new='html'),
+            self.plotItem.setLabel(
-                                   **{'font-size': '10pt', 'color': self._fgcolor.name()})
+                'left',
+                convert(y, old='tex', new='html'),
+                **{'font-size': '10pt', 'color': self._fgcolor.name()},
+            )
 
     def set_logmode(self, xmode: bool = None, ymode: bool = None):
         r = self.ranges
@@ -588,7 +605,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
 
         for i in range(self.listWidget.count()):
             item = self.listWidget.item(i)
-            if item.data(QtCore.Qt.UserRole) == sid:
+            if item.data(QtCore.Qt.ItemDataRole.UserRole) == sid:
                 item.setText(convert(name, old='tex', new='html'))
 
         self.listWidget.blockSignals(False)

src/gui_qt/io/fcbatchreader.py

@@ -84,11 +84,11 @@ class QFCReader(QtWidgets.QDialog, Ui_FCEval_dialog):
         if self.region_box.isChecked():
             start = None
             if self.start_lineedit.text():
-                start = float(self.start_lineedit.text())
+                start = float(self.start_lineedit.text())*1e-6
 
             stop = None
             if self.stop_lineedit.text():
-                stop = float(self.stop_lineedit.text())
+                stop = float(self.stop_lineedit.text())*1e-6
             region = (start, stop)
 
         fc_eval = FCReader(items)

src/gui_qt/lib/spinboxes.py

@@ -34,9 +34,9 @@ class SciSpinBox(QtWidgets.QDoubleSpinBox):
 
         new_value = self._prev_value
         if new_value != 0.0:
-            new_value *= 10**(step/19.)
+            new_value *= 10**(step/99.)
         else:
-            new_value = 0.001
+            new_value = 0.00001
 
         self.setValue(new_value)
         self.lineEdit().setText(f'{new_value:.3e}')

src/nmreval/models/bds.py

@@ -1,5 +1,6 @@
 import numpy as np
 
+from . import PowerLaw
 from ..distributions import Debye, ColeCole, ColeDavidson, KWW, HavriliakNegami
 from ..utils.constants import epsilon0
 
@@ -232,8 +233,8 @@ class DCCondBDS:
 
 
 class DerivativeHavriliakNegami:
-    name = 'Derivative HN'
+    name = 'Havriliak-Negami (der.)'
-    type = 'Dielectric Spectroscopy'
+    type = 'Dielectric Spectroscopy (derivative)'
     params = [r'\Delta\epsilon', r'\tau', r'\alpha', r'\gamma']
     choices = [
         ('x axis', 'xaxis', {'Frequency': 'freq', 'Omega': 'omega'})
@@ -254,8 +255,8 @@ class DerivativeHavriliakNegami:
 
 
 class DerivativeColeCole:
-    name = 'Derivative CC'
+    name = 'Cole-Cole (der.)'
-    type = 'Dielectric Spectroscopy'
+    type = 'Dielectric Spectroscopy (derivative)'
     params = [r'\Delta\epsilon', r'\tau', r'\alpha']
     bounds = [(0, None), (0, None), (0, 1)]
     choices = [
@@ -276,8 +277,8 @@ class DerivativeColeCole:
 
 
 class DerivativeColeDavidson:
-    name = 'Derivative CD'
+    name = 'Cole-Davidson (der.)'
-    type = 'Dielectric Spectroscopy'
+    type = 'Dielectric Spectroscopy (derivative)'
     params = [r'\Delta\epsilon', r'\tau', r'\gamma']
     bounds = [(0, None), (0, None), (0, 1)]
     choices = [
@@ -295,8 +296,8 @@ class DerivativeColeDavidson:
 
 
 class _DerivativeHNWithHF:
-    name = 'Derivative (HN + HF wing)'
+    name = 'HN + HF wing (der.)'
-    type = 'Dielectric Spectroscopy'
+    type = 'Dielectric Spectroscopy (derivative)'
     params = [r'\Delta\epsilon', r'\tau', r'\alpha', r'\gamma', r'\tau_{c}', r'\delta']
     bounds = [(0, None), (0, None), (0, 1), (0, 1), (0, None), (0, 1)]
     choices = [
@@ -325,8 +326,8 @@ class _DerivativeHNWithHF:
 
 
 class DerivativeCCWithHF:
-    name = 'Derivative (CC + HF wing)'
+    name = 'CC + HF wing (der.)'
-    type = 'Dielectric Spectroscopy'
+    type = 'Dielectric Spectroscopy (derivative)'
     params = [r'\Delta\epsilon', r'\tau', r'\alpha', r'\tau_{c}', r'\delta']
     bounds = [(0, None), (0, None), (0, 1), (0, None), (0, 1)]
     choices = [
@@ -339,8 +340,8 @@ class DerivativeCCWithHF:
 
 
 class DerivativeCDWithHF:
-    name = 'Derivative (CD + HF wing)'
+    name = 'CD + HF wing (der.)'
-    type = 'Dielectric Spectroscopy'
+    type = 'Dielectric Spectroscopy (derivative)'
     params = [r'\Delta\epsilon', r'\tau', r'\gamma', r'\tau_{c}', r'\delta']
     bounds = [(0, None), (0, None), (0, 1), (0, None), (0, 1)]
     choices = [
@@ -352,6 +353,22 @@ class DerivativeCDWithHF:
         return _DerivativeHNWithHF.func(x, deps, tau, 1, gamma, tauc, delta, xaxis=xaxis)
 
 
+class PowerLawBDSDer:
+    name = 'Power Law'
+    type = 'Dielectric Spectroscopy (derivative)'
+    equation = r'A * \omega^{n}'
+    params = ['A', 'n']
+    bounds = [(None, None), (None, None)]
+    choices = [
+        ('x axis', 'xaxis', {'Frequency': 'freq', 'Omega': 'omega'})
+    ]
+
+    @staticmethod
+    def func(x, a, n, xaxis: str = 'freq'):
+        _w = _convert_x_to_omega(x, xaxis=xaxis)
+        return a * _w ** n
+
+
 def _convert_x_to_omega(x, xaxis: str = 'freq'):
     if xaxis not in ['freq', 'omega']:
         raise ValueError(f'Argument `xaxis` is `freq` or `omega`, given is {xaxis!r}')

src/resources/_ui/fitresult.ui

@@ -31,13 +31,13 @@
       </attribute>
       <layout class="QGridLayout" name="gridLayout_3">
        <property name="leftMargin">
-        <number>3</number>
+        <number>6</number>
        </property>
        <property name="topMargin">
         <number>3</number>
        </property>
        <property name="rightMargin">
-        <number>3</number>
+        <number>6</number>
        </property>
        <property name="bottomMargin">
         <number>3</number>
@@ -45,7 +45,20 @@
        <property name="spacing">
         <number>3</number>
        </property>
-       <item row="2" column="0">
+       <item row="2" column="3">
+        <spacer name="horizontalSpacer_2">
+         <property name="orientation">
+          <enum>Qt::Horizontal</enum>
+         </property>
+         <property name="sizeHint" stdset="0">
+          <size>
+           <width>40</width>
+           <height>20</height>
+          </size>
+         </property>
+        </spacer>
+       </item>
+       <item row="2" column="4">
         <widget class="QToolButton" name="autoscale_box">
          <property name="toolTip">
           <string>Auto-scale graph for all sets</string>
@@ -55,29 +68,6 @@
          </property>
         </widget>
        </item>
-       <item row="2" column="3">
-        <widget class="QCheckBox" name="logy_box">
-         <property name="layoutDirection">
-          <enum>Qt::LeftToRight</enum>
-         </property>
-         <property name="text">
-          <string>logarithmic y axis</string>
-         </property>
-        </widget>
-       </item>
-       <item row="0" column="0" colspan="4">
-        <widget class="GraphicsLayoutWidget" name="graphicsView"/>
-       </item>
-       <item row="2" column="2">
-        <widget class="QCheckBox" name="logx_box">
-         <property name="layoutDirection">
-          <enum>Qt::LeftToRight</enum>
-         </property>
-         <property name="text">
-          <string>logarithmic x axis</string>
-         </property>
-        </widget>
-       </item>
        <item row="2" column="1">
         <spacer name="horizontalSpacer">
          <property name="orientation">
@@ -91,6 +81,70 @@
          </property>
         </spacer>
        </item>
+       <item row="2" column="2">
+        <widget class="QGroupBox" name="verticalGroupBox_2">
+         <property name="title">
+          <string>Logarithmic axes</string>
+         </property>
+         <layout class="QVBoxLayout" name="verticalLayout_4">
+          <item>
+           <widget class="QCheckBox" name="logx_box">
+            <property name="layoutDirection">
+             <enum>Qt::LeftToRight</enum>
+            </property>
+            <property name="text">
+             <string>x axis</string>
+            </property>
+           </widget>
+          </item>
+          <item>
+           <widget class="QCheckBox" name="logy_box">
+            <property name="layoutDirection">
+             <enum>Qt::LeftToRight</enum>
+            </property>
+            <property name="text">
+             <string>y axis</string>
+            </property>
+           </widget>
+          </item>
+         </layout>
+        </widget>
+       </item>
+       <item row="2" column="0">
+        <widget class="QGroupBox" name="verticalGroupBox">
+         <property name="title">
+          <string>Residuals</string>
+         </property>
+         <layout class="QVBoxLayout" name="verticalLayout">
+          <item>
+           <widget class="QRadioButton" name="rel_dev_button">
+            <property name="text">
+             <string>relative deviation</string>
+            </property>
+            <attribute name="buttonGroup">
+             <string notr="true">buttonGroup</string>
+            </attribute>
+           </widget>
+          </item>
+          <item>
+           <widget class="QRadioButton" name="abs_dev_button">
+            <property name="text">
+             <string>absolute deviation</string>
+            </property>
+            <property name="checked">
+             <bool>true</bool>
+            </property>
+            <attribute name="buttonGroup">
+             <string notr="true">buttonGroup</string>
+            </attribute>
+           </widget>
+          </item>
+         </layout>
+        </widget>
+       </item>
+       <item row="0" column="0" colspan="5">
+        <widget class="GraphicsLayoutWidget" name="graphicsView"/>
+       </item>
       </layout>
      </widget>
      <widget class="QWidget" name="stackPage2">
@@ -198,13 +252,6 @@
      </widget>
     </widget>
    </item>
-   <item row="8" column="0" colspan="2">
-    <widget class="QDialogButtonBox" name="buttonBox">
-     <property name="standardButtons">
-      <set>QDialogButtonBox::Cancel|QDialogButtonBox::Ok|QDialogButtonBox::Retry</set>
-     </property>
-    </widget>
-   </item>
    <item row="1" column="0">
     <widget class="QTableWidget" name="param_tableWidget">
      <property name="sizePolicy">
@@ -254,6 +301,38 @@
      </property>
     </widget>
    </item>
+   <item row="0" column="0">
+    <widget class="ElideComboBox" name="sets_comboBox">
+     <property name="sizePolicy">
+      <sizepolicy hsizetype="Maximum" vsizetype="Fixed">
+       <horstretch>0</horstretch>
+       <verstretch>0</verstretch>
+      </sizepolicy>
+     </property>
+     <property name="maximumSize">
+      <size>
+       <width>400</width>
+       <height>16777215</height>
+      </size>
+     </property>
+     <property name="baseSize">
+      <size>
+       <width>200</width>
+       <height>0</height>
+      </size>
+     </property>
+     <property name="sizeAdjustPolicy">
+      <enum>QComboBox::AdjustToMinimumContentsLength</enum>
+     </property>
+    </widget>
+   </item>
+   <item row="2" column="0">
+    <widget class="QCheckBox" name="reject_fit_checkBox">
+     <property name="text">
+      <string>Reject this fit</string>
+     </property>
+    </widget>
+   </item>
    <item row="7" column="0" colspan="2">
     <widget class="QGroupBox" name="groupBox">
      <property name="title">
@@ -400,35 +479,10 @@
      </layout>
     </widget>
    </item>
-   <item row="0" column="0">
+   <item row="8" column="0" colspan="2">
-    <widget class="ElideComboBox" name="sets_comboBox">
+    <widget class="QDialogButtonBox" name="buttonBox">
-     <property name="sizePolicy">
+     <property name="standardButtons">
-      <sizepolicy hsizetype="Maximum" vsizetype="Fixed">
+      <set>QDialogButtonBox::Cancel|QDialogButtonBox::Ok|QDialogButtonBox::Retry</set>
-       <horstretch>0</horstretch>
-       <verstretch>0</verstretch>
-      </sizepolicy>
-     </property>
-     <property name="maximumSize">
-      <size>
-       <width>400</width>
-       <height>16777215</height>
-      </size>
-     </property>
-     <property name="baseSize">
-      <size>
-       <width>200</width>
-       <height>0</height>
-      </size>
-     </property>
-     <property name="sizeAdjustPolicy">
-      <enum>QComboBox::AdjustToMinimumContentsLength</enum>
-     </property>
-    </widget>
-   </item>
-   <item row="2" column="0">
-    <widget class="QCheckBox" name="reject_fit_checkBox">
-     <property name="text">
-      <string>Reject this fit</string>
      </property>
     </widget>
    </item>
@@ -448,4 +502,7 @@
  </customwidgets>
  <resources/>
  <connections/>
+ <buttongroups>
+  <buttongroup name="buttonGroup"/>
+ </buttongroups>
 </ui>

src/resources/_ui/graph.ui

@@ -449,7 +449,11 @@
        </widget>
       </item>
       <item>
-       <widget class="QLineEdit" name="title_lineedit"/>
+       <widget class="QLineEdit" name="title_lineedit">
+        <property name="toolTip">
+         <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Uses simple latex syntax, does not support italic/math environment. Sub-/superscripts need curly brackets.&lt;br/&gt;&lt;/p&gt;&lt;p&gt;Example: \alpha^{123}&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
+        </property>
+       </widget>
       </item>
       <item>
        <spacer name="horizontalSpacer_3">
@@ -475,7 +479,11 @@
        </widget>
       </item>
       <item>
-       <widget class="QLineEdit" name="xaxis_linedit"/>
+       <widget class="QLineEdit" name="xaxis_linedit">
+        <property name="toolTip">
+         <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Uses simple latex syntax, does not support italic/math environment. Sub-/superscripts need curly brackets.&lt;br/&gt;&lt;/p&gt;&lt;p&gt;Example: \alpha^{123}&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
+        </property>
+       </widget>
       </item>
       <item>
        <spacer name="horizontalSpacer_4">
@@ -501,7 +509,11 @@
        </widget>
       </item>
       <item>
-       <widget class="QLineEdit" name="yaxis_linedit"/>
+       <widget class="QLineEdit" name="yaxis_linedit">
+        <property name="toolTip">
+         <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Uses simple latex syntax, does not support italic/math environment. Sub-/superscripts need curly brackets.&lt;br/&gt;&lt;/p&gt;&lt;p&gt;Example: \alpha^{123}&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
+        </property>
+       </widget>
       </item>
      </layout>
     </widget>