Merge branch 'main' into fit_constraints

# Conflicts:
#	src/gui_qt/fit/fit_forms.py
#	src/gui_qt/main/management.py
#	src/nmreval/fit/minimizer.py

AppImageBuilder.yml

@@ -32,7 +32,7 @@ AppDir:
     arch: amd64
     allow_unauthenticated: true
     sources:
-      - sourceline: 'deb [arch=amd64] http://mirror.infra.pkm/ bullseye main contrib non-free'
+      - sourceline: 'deb [arch=amd64] http://ftp.uni-mainz.de/debian bullseye main contrib non-free'
 
     include:
       # for /usr/bin/env
@@ -42,7 +42,7 @@ AppDir:
 #      - hicolor-icon-theme
       - libatlas3-base
       - gnuplot-nox
-      - python3.9-minimal
+      - python3-minimal
       - python3-numpy
       - python3-scipy
       - python3-bsddb3

src/gui_qt/_py/apod_dialog.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file '_ui/apod_dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/apod_dialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.9
 #
-# 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
@@ -23,7 +24,7 @@ class Ui_ApodEdit(object):
         self.gridLayout.setContentsMargins(3, 3, 3, 3)
         self.gridLayout.setSpacing(3)
         self.gridLayout.setObjectName("gridLayout")
-        self.graphicsView = PlotWidget(ApodEdit)
+        self.graphicsView = NMRPlotWidget(ApodEdit)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Expanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -31,7 +32,7 @@ class Ui_ApodEdit(object):
         self.graphicsView.setSizePolicy(sizePolicy)
         self.graphicsView.setObjectName("graphicsView")
         self.gridLayout.addWidget(self.graphicsView, 2, 0, 1, 1)
-        self.graphicsView_2 = PlotWidget(ApodEdit)
+        self.graphicsView_2 = NMRPlotWidget(ApodEdit)
         self.graphicsView_2.setObjectName("graphicsView_2")
         self.gridLayout.addWidget(self.graphicsView_2, 2, 1, 1, 1)
         self.apodcombobox = QtWidgets.QComboBox(ApodEdit)
@@ -63,12 +64,12 @@ class Ui_ApodEdit(object):
         self.gridLayout.addWidget(self.eqn_label, 0, 1, 1, 1)
 
         self.retranslateUi(ApodEdit)
-        self.buttonBox.accepted.connect(ApodEdit.accept)
+        self.buttonBox.accepted.connect(ApodEdit.accept) # type: ignore
-        self.buttonBox.rejected.connect(ApodEdit.close)
+        self.buttonBox.rejected.connect(ApodEdit.close) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(ApodEdit)
 
     def retranslateUi(self, ApodEdit):
         _translate = QtCore.QCoreApplication.translate
         ApodEdit.setWindowTitle(_translate("ApodEdit", "Apodization"))
         self.eqn_label.setText(_translate("ApodEdit", "TextLabel"))
-from pyqtgraph import PlotWidget
+from ..lib.graph_items import NMRPlotWidget

src/gui_qt/_py/baseline_dialog.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file '_ui/baseline_dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/baseline_dialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.9
 #
-# 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
@@ -44,7 +45,7 @@ class Ui_SignalEdit(object):
         self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
         self.buttonBox.setObjectName("buttonBox")
         self.gridLayout.addWidget(self.buttonBox, 1, 0, 1, 3)
-        self.graphicsView = PlotWidget(SignalEdit)
+        self.graphicsView = NMRPlotWidget(SignalEdit)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Expanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -54,11 +55,11 @@ class Ui_SignalEdit(object):
         self.gridLayout.addWidget(self.graphicsView, 0, 2, 1, 1)
 
         self.retranslateUi(SignalEdit)
-        self.buttonBox.accepted.connect(SignalEdit.accept)
+        self.buttonBox.accepted.connect(SignalEdit.accept) # type: ignore
-        self.buttonBox.rejected.connect(SignalEdit.close)
+        self.buttonBox.rejected.connect(SignalEdit.close) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(SignalEdit)
 
     def retranslateUi(self, SignalEdit):
         _translate = QtCore.QCoreApplication.translate
         SignalEdit.setWindowTitle(_translate("SignalEdit", "Dialog"))
-from pyqtgraph import PlotWidget
+from ..lib.graph_items import NMRPlotWidget

src/gui_qt/_py/dscfile_dialog.py

@@ -166,7 +166,7 @@ class Ui_Dialog(object):
         self.gridLayout = QtWidgets.QGridLayout(self.layoutWidget)
         self.gridLayout.setContentsMargins(0, 0, 0, 0)
         self.gridLayout.setObjectName("gridLayout")
-        self.raw_graph = PlotWidget(self.layoutWidget)
+        self.raw_graph = NMRPlotWidget(self.layoutWidget)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -175,7 +175,7 @@ class Ui_Dialog(object):
         self.raw_graph.setMinimumSize(QtCore.QSize(300, 200))
         self.raw_graph.setObjectName("raw_graph")
         self.gridLayout.addWidget(self.raw_graph, 0, 0, 1, 1)
-        self.calib_graph = PlotWidget(self.layoutWidget)
+        self.calib_graph = NMRPlotWidget(self.layoutWidget)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -184,7 +184,7 @@ class Ui_Dialog(object):
         self.calib_graph.setMinimumSize(QtCore.QSize(300, 200))
         self.calib_graph.setObjectName("calib_graph")
         self.gridLayout.addWidget(self.calib_graph, 1, 0, 1, 1)
-        self.baseline_graph = PlotWidget(self.layoutWidget)
+        self.baseline_graph = NMRPlotWidget(self.layoutWidget)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -193,7 +193,7 @@ class Ui_Dialog(object):
         self.baseline_graph.setMinimumSize(QtCore.QSize(300, 200))
         self.baseline_graph.setObjectName("baseline_graph")
         self.gridLayout.addWidget(self.baseline_graph, 0, 1, 1, 1)
-        self.end_graph = PlotWidget(self.layoutWidget)
+        self.end_graph = NMRPlotWidget(self.layoutWidget)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -228,4 +228,4 @@ class Ui_Dialog(object):
         self.cp_checkBox.setText(_translate("Dialog", "Use reference to convert to heat capacity"))
         self.ref_add_pushButton.setText(_translate("Dialog", "Add reference"))
         self.ref_remove_pushButton.setText(_translate("Dialog", "Remove reference"))
-from pyqtgraph import PlotWidget
+from ..lib.graph_items import NMRPlotWidget

src/gui_qt/_py/fitdialog.py

@@ -38,7 +38,6 @@ class Ui_FitDialog(object):
         self.weight_combobox.addItem("")
         self.weight_combobox.addItem("")
         self.weight_combobox.addItem("")
-        self.weight_combobox.addItem("")
         self.gridLayout_2.addWidget(self.weight_combobox, 6, 1, 1, 1)
         self.newmodel_button = QtWidgets.QPushButton(self.scrollAreaWidgetContents_2)
         self.newmodel_button.setEnabled(False)
@@ -144,7 +143,6 @@ class Ui_FitDialog(object):
         self.weight_combobox.setItemText(1, _translate("FitDialog", "y"))
         self.weight_combobox.setItemText(2, _translate("FitDialog", "y²"))
         self.weight_combobox.setItemText(3, _translate("FitDialog", "Δy"))
-        self.weight_combobox.setItemText(4, _translate("FitDialog", "log(y)"))
         self.newmodel_button.setText(_translate("FitDialog", "New model"))
         self.deletemodel_button.setText(_translate("FitDialog", "Delete model"))
         self.label_3.setText(_translate("FitDialog", "Weight"))

src/gui_qt/_py/graph.py

@@ -210,7 +210,7 @@ class Ui_GraphWindow(object):
         self.checkBox.setChecked(True)
         self.checkBox.setObjectName("checkBox")
         self.gridLayout.addWidget(self.checkBox, 0, 1, 1, 1)
-        self.graphic = PlotWidget(GraphWindow)
+        self.graphic = NMRPlotWidget(GraphWindow)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -274,5 +274,5 @@ class Ui_GraphWindow(object):
         self.label_6.setText(_translate("GraphWindow", "X Axis"))
         self.label_7.setText(_translate("GraphWindow", "Y Axis"))
         self.checkBox.setText(_translate("GraphWindow", "Show legend"))
+from ..lib.graph_items import NMRPlotWidget
 from ..lib.listwidget import QListWidgetSelect
-from pyqtgraph import PlotWidget

src/gui_qt/_py/phase_corr_dialog.py

@@ -1,8 +1,8 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/phase_corr_dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/phase_corr_dialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.15.4
+# Created by: PyQt5 UI code generator 5.15.9
 #
 # 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.
@@ -24,7 +24,7 @@ class Ui_SignalEdit(object):
         self.gridLayout.setContentsMargins(6, 6, 6, 6)
         self.gridLayout.setSpacing(3)
         self.gridLayout.setObjectName("gridLayout")
-        self.graphicsView = PlotWidget(SignalEdit)
+        self.graphicsView = NMRPlotWidget(SignalEdit)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Expanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -83,8 +83,8 @@ class Ui_SignalEdit(object):
         self.gridLayout.addItem(spacerItem1, 1, 5, 1, 1)
 
         self.retranslateUi(SignalEdit)
-        self.buttonBox.accepted.connect(SignalEdit.accept)
+        self.buttonBox.accepted.connect(SignalEdit.accept) # type: ignore
-        self.buttonBox.rejected.connect(SignalEdit.close)
+        self.buttonBox.rejected.connect(SignalEdit.close) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(SignalEdit)
 
     def retranslateUi(self, SignalEdit):
@@ -94,4 +94,4 @@ class Ui_SignalEdit(object):
         self.label_8.setText(_translate("SignalEdit", "Pivot"))
         self.label_6.setText(_translate("SignalEdit", "Phase 1"))
         self.label.setText(_translate("SignalEdit", "Phase 0"))
-from pyqtgraph import PlotWidget
+from ..lib.graph_items import NMRPlotWidget

src/gui_qt/_py/shift_scale_dialog.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/shift_scale_dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/shift_scale_dialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.9
 #
-# 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
@@ -162,7 +163,7 @@ class Ui_shift_dialog(object):
         self.verticalLayout_2 = QtWidgets.QVBoxLayout(self.verticalFrame_2)
         self.verticalLayout_2.setSpacing(3)
         self.verticalLayout_2.setObjectName("verticalLayout_2")
-        self.graphicsView = PlotWidget(self.verticalFrame_2)
+        self.graphicsView = NMRPlotWidget(self.verticalFrame_2)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -267,8 +268,8 @@ class Ui_shift_dialog(object):
 
         self.retranslateUi(shift_dialog)
         self.tabWidget.setCurrentIndex(0)
-        self.buttonBox.accepted.connect(shift_dialog.accept)
+        self.buttonBox.accepted.connect(shift_dialog.accept) # type: ignore
-        self.buttonBox.rejected.connect(shift_dialog.reject)
+        self.buttonBox.rejected.connect(shift_dialog.reject) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(shift_dialog)
         shift_dialog.setTabOrder(self.tabWidget, self.shift_table)
         shift_dialog.setTabOrder(self.shift_table, self.x_shift_spinbox)
@@ -310,5 +311,5 @@ class Ui_shift_dialog(object):
         self.overwrite_checkbox.setText(_translate("shift_dialog", "Overwrite data"))
         self.data_newgraph.setText(_translate("shift_dialog", "New graph"))
         self.values_newgraph.setText(_translate("shift_dialog", "New graph"))
+from ..lib.graph_items import NMRPlotWidget
 from ..lib.spinboxes import SciSpinBox
-from pyqtgraph import PlotWidget

src/gui_qt/_py/t1dialog.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/t1dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/t1dialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.9
 #
-# 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
@@ -160,6 +161,7 @@ class Ui_t1dialog(object):
         self.tau_combox.addItem("")
         self.gridLayout_4.addWidget(self.tau_combox, 1, 0, 1, 2)
         self.checkBox_interpol = QtWidgets.QCheckBox(self.groupBox_3)
+        self.checkBox_interpol.setEnabled(False)
         self.checkBox_interpol.setObjectName("checkBox_interpol")
         self.gridLayout_4.addWidget(self.checkBox_interpol, 2, 0, 1, 2)
         self.graph_checkbox = QtWidgets.QCheckBox(self.groupBox_3)

src/gui_qt/_py/tnmh_dialog.py

@@ -59,7 +59,7 @@ class Ui_DSCEvalDialog(object):
         self.tg_tree.headerItem().setText(0, "1")
         self.tg_tree.header().setVisible(False)
         self.gridLayout_2.addWidget(self.tg_tree, 2, 0, 1, 1)
-        self.dsc_plot = PlotWidget(self.page)
+        self.dsc_plot = NMRPlotWidget(self.page)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -89,10 +89,10 @@ class Ui_DSCEvalDialog(object):
         self.label_4 = QtWidgets.QLabel(self.page_2)
         self.label_4.setObjectName("label_4")
         self.gridLayout_3.addWidget(self.label_4, 2, 0, 1, 1)
-        self.tghodge_graph = PlotWidget(self.page_2)
+        self.tghodge_graph = NMRPlotWidget(self.page_2)
         self.tghodge_graph.setObjectName("tghodge_graph")
         self.gridLayout_3.addWidget(self.tghodge_graph, 1, 0, 1, 1)
-        self.tau_plot = PlotWidget(self.page_2)
+        self.tau_plot = NMRPlotWidget(self.page_2)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -155,7 +155,7 @@ class Ui_DSCEvalDialog(object):
         self.page_3.setObjectName("page_3")
         self.gridLayout_6 = QtWidgets.QGridLayout(self.page_3)
         self.gridLayout_6.setObjectName("gridLayout_6")
-        self.tnmh_graphics = PlotWidget(self.page_3)
+        self.tnmh_graphics = NMRPlotWidget(self.page_3)
         self.tnmh_graphics.setObjectName("tnmh_graphics")
         self.gridLayout_6.addWidget(self.tnmh_graphics, 1, 0, 1, 2)
         self.tnmh_tree = QtWidgets.QTreeWidget(self.page_3)
@@ -249,5 +249,5 @@ class Ui_DSCEvalDialog(object):
         self.back_button.setText(_translate("DSCEvalDialog", "Back"))
         self.next_button.setText(_translate("DSCEvalDialog", "Next"))
         self.close_button.setText(_translate("DSCEvalDialog", "Close"))
+from ..lib.graph_items import NMRPlotWidget
 from ..lib.listwidget import QListWidgetSelect
-from pyqtgraph import PlotWidget

src/gui_qt/data/container.py

@@ -463,6 +463,16 @@ class ExperimentContainer(QtCore.QObject):
 
         return offset
 
+    @plot_update
+    def shift_scale(self, shift_factor: tuple[float, float], scaling_factor: tuple[float, float]):
+        scale_x, scale_y = scaling_factor
+        shift_x, shift_y = shift_factor
+        self.data.x = self.data.x * scale_x + shift_x
+        self.data.y = self.data.y * scale_y + shift_y
+        self.data.y_err = self.data.y_err * scale_y
+
+        self.update({'shift': scaling_factor, 'scale': shift_factor})
+
     def get_namespace(self, i: int = None, j: int = None) -> dict:
         if (i is None) and (j is None):
             prefix = ''

src/gui_qt/data/shift_graphs.py

@@ -1,7 +1,7 @@
 import numpy as np
 from itertools import cycle
 
-from pyqtgraph import mkColor, mkPen
+from pyqtgraph import mkColor, mkPen, mkBrush
 
 from nmreval.lib.colors import Tab10
 
@@ -42,11 +42,17 @@ class QShift(QtWidgets.QDialog, Ui_shift_dialog):
 
     def add_item(self, idx, name, x, y):
         color = mkColor(next(self._colors).rgb())
-        if np.iscomplexobj(y):
+
-            pl = [PlotItem(x=x, y=y.real, name=name, pen=mkPen(color=color)),
+        if len(y) == 1:
-                  PlotItem(x=x, y=y.imag, name=name, pen=mkPen(color=color))]
+            sym_kwds = {'symbol': 'o', 'symbolBrush': mkBrush(color=color), 'symbolPen': mkPen(color=color)}
         else:
-            pl = [PlotItem(x=x, y=y, name=name, pen=mkPen(color=color))]
+            sym_kwds = {'symbol': None, 'symbolBrush': mkBrush(color=color), 'symbolPen': mkPen(color=color)}
+
+        if np.iscomplexobj(y):
+            pl = [PlotItem(x=x, y=y.real, name=name, pen=mkPen(color=color), **sym_kwds),
+                  PlotItem(x=x, y=y.imag, name=name, pen=mkPen(color=color), **sym_kwds)]
+        else:
+            pl = [PlotItem(x=x, y=y, name=name, pen=mkPen(color=color), **sym_kwds)]
 
         self.data[idx] = (pl, x, y)
 

src/gui_qt/fit/fit_forms.py

@@ -6,12 +6,14 @@ 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):
     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)
@@ -30,6 +32,7 @@ class FitModelWidget(QtWidgets.QWidget, Ui_FitParameter):
         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)
 
@@ -311,7 +314,7 @@ class FitModelTree(QtWidgets.QTreeWidget):
             return funcs
 
 
-class FitTableWidget(QtWidgets.QTableWidget):
+class FitTableWidget(TableWidget):
     def __init__(self, parent=None):
         super().__init__(parent=parent)
 

src/gui_qt/fit/fit_parameter.py

@@ -78,6 +78,7 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
             widgt.state_changed.connect(self.make_global)
             widgt.value_requested.connect(self.look_for_value)
             widgt.value_changed.connect(self.change_global_parameter)
+            widgt.replace_single_value.connect(self.delete_single_parameter)
 
             self.global_parameter.append(widgt)
             self.scrollwidget.layout().addWidget(widgt)
@@ -150,6 +151,13 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         if value is None:
             self.change_data(self.comboBox.currentIndex())
 
+    def delete_single_parameter(self):
+        idx = self.global_parameter.index(self.sender())
+        for i in range(self.comboBox.count()):
+            set_id = self.comboBox.itemData(i)
+            self.data_values[set_id][idx] = None
+        self.change_data(self.comboBox.currentIndex())
+
     def change_single_choice(self, _, value, sender=None):
         if sender is None:
             sender = self.sender()
@@ -298,7 +306,8 @@ class ParameterSingleWidget(QtWidgets.QWidget):
 
         self._name = name
         self.label.setText(convert(name))
-        self.label.setToolTip('IIf this is bold then this parameter is only for this data. otherwise the general parameter is used and displayed')
+        self.label.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())
         self.value_line.textChanged.connect(lambda: self.valueChanged.emit(self.value) if self.value is not None else 0)

src/gui_qt/fit/function_creation_dialog.py

@@ -14,7 +14,7 @@ from gui_qt.lib.namespace import QNamespaceWidget
 
 __all__ = ['QUserFitCreator']
 
-validator = QtGui.QRegExpValidator(QtCore.QRegExp('[A-Za-z]\S*'))
+validator = QtGui.QRegExpValidator(QtCore.QRegExp('[_A-Za-z][_A-Za-z0-9]*'))
 pattern = re.compile(r'def func\(.*\):', flags=re.MULTILINE)
 
 
@@ -145,6 +145,7 @@ class QUserFitCreator(QtWidgets.QDialog, Ui_Dialog):
         self.classCreated.emit()
         super().accept()
 
+
 class KwargsWidget(QtWidgets.QWidget):
     Changed = QtCore.pyqtSignal()
 
@@ -209,7 +210,7 @@ class KwargsWidget(QtWidgets.QWidget):
     def get_strings(self) -> str:
         kwargs = []
         if self.use_nuclei.isChecked():
-            kwargs.append("(r'\gamma', 'nucleus', gamma)")
+            kwargs.append(r"(r'\gamma', 'nucleus', gamma)")
 
         for i in range(self.choices.count()):
             kwargs.append(self.choices.widget(i).get_strings())
@@ -300,7 +301,7 @@ class ChoiceWidget(QtWidgets.QWidget):
     def get_strings(self) -> str:
         opts = []
         for i in range(self.table.rowCount()):
-            name = self.table.item(i, 0).text()
+            name = self.table.cellWidget(i, 0).text()
             val = self._make_value(i)
             opts.append(f'{name!r}: {val!r}')
 

src/gui_qt/fit/result.py

@@ -3,6 +3,7 @@ from math import isnan
 from pyqtgraph import mkBrush, mkPen
 
 from nmreval.utils.text import convert
+from ..lib.graph_items import logTickValues
 
 from ..lib.utils import RdBuCMap
 from ..Qt import QtWidgets, QtGui, QtCore
@@ -33,8 +34,12 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
         self.graph_opts = {}
         self.last_idx = None
 
-        self.resid_plot = self.graphicsView.addPlot(row=0, col=0, title='Residual')
         self.fit_plot = self.graphicsView.addPlot(row=1, col=0, title='Fit')
+        self.resid_plot = self.graphicsView.addPlot(row=0, col=0, title='Residual')
+
+        for orient in ['top', 'bottom', 'left', 'right']:
+            self.fit_plot.getAxis(orient).logTickValues = logTickValues
+            self.resid_plot.getAxis(orient).logTickValues = logTickValues
 
         self.graphicsView.ci.layout.setRowStretchFactor(0, 1)
         self.graphicsView.ci.layout.setRowStretchFactor(1, 2)

src/gui_qt/graphs/graphwindow.py

@@ -4,7 +4,7 @@ import itertools
 import os
 import uuid
 
-from math import isnan
+from math import isfinite
 from pathlib import Path
 
 import numpy as np
@@ -45,7 +45,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         self.id = str(uuid.uuid4())
 
         self.sets = []
-        self.active = []
+        self._active = []
 
         self.real_plots = {}
         self.imag_plots = {}
@@ -75,6 +75,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         self.scene.contextMenu[0].disconnect()
         self.scene.contextMenu[0].triggered.connect(self.export_dialog)
 
+        self.bwbutton.toggled.connect(self.change_background)
+
     def _init_gui(self):
         self.setWindowTitle('Graph ' + str(next(QGraphWindow.counter)))
 
@@ -114,11 +116,11 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         return iter(self.active)
 
     def __len__(self):
-        return len(self.active)
+        return len(self._active)
 
     def curves(self) -> tuple:
         for set_id in self.sets:
-            if set_id in self.active:
+            if set_id in self._active:
                 if self.real_button.isChecked():
                     if self.error_plots[set_id] is not None:
                         yield self.real_plots[set_id], self.error_plots[set_id]
@@ -144,7 +146,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
                 tmp = [np.nan, np.nan]
                 for j, x in enumerate(r[i]):
                     try:
-                        tmp[j] = 10**x
+                        tmp[j] = 10**min(x, 199)
                     except OverflowError:
                         pass
                 r[i] = tuple(tmp)
@@ -153,6 +155,14 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
 
         return tuple(r)
 
+    @property
+    def active(self) -> list:
+        return [set_id for set_id in self.sets if set_id in self._active]
+
+    @active.setter
+    def active(self, value: list):
+        self._active = value
+
     def block(self, state: bool):
         self._block = state
 
@@ -201,8 +211,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             for plot in [self.real_plots, self.imag_plots, self.error_plots]:
                 self.graphic.removeItem(plot[n])
 
-            if n in self.active:
+            if n in self._active:
-                self.active.remove(n)
+                self._active.remove(n)
 
         # remove from label list
         self.listWidget.blockSignals(True)
@@ -246,8 +256,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             return
 
         for a in idlist:
-            if a not in self.active:
+            if a not in self._active:
-                self.active.append(a)
+                self._active.append(a)
 
             for (bttn, plot_dic) in [
                 (self.real_button, self.real_plots),
@@ -266,8 +276,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             return
 
         for r in idlist:
-            if r in self.active:
+            if r in self._active:
-                self.active.remove(r)
+                self._active.remove(r)
 
             for plt in [self.real_plots, self.imag_plots, self.error_plots]:
                 item = plt[r]
@@ -289,7 +299,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         else:
             func = self.graphic.removeItem
 
-        for a in self.active:
+        for a in self._active:
             item = plots[a]
             if item is not None:
                 func(item)
@@ -306,12 +316,12 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             return
 
         if visible:
-            for a in self.active:
+            for a in self._active:
                 item = self.error_plots[a]
                 if (item is not None) and (item not in self.graphic.items()):
                     self.graphic.addItem(item)
         else:
-            for a in self.active:
+            for a in self._active:
                 item = self.error_plots[a]
                 if (item is not None) and (item in self.graphic.items()):
                     self.graphic.removeItem(item)
@@ -423,6 +433,9 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
     def set_logmode(self, xmode: bool = None, ymode: bool = None):
         r = self.ranges
 
+        self.plotItem.setXRange(*r[0])
+        self.plotItem.setYRange(*r[1])
+
         if xmode is None:
             xmode = self.plotItem.ctrl.logXCheck.isChecked()
         else:
@@ -439,6 +452,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             item.logmode[0] = self.log[:]
 
         self.plotItem.updateLogMode()
+        self.set_range(x=r[0], y=r[1])
 
         self.plotItem.enableAutoRange()
 
@@ -481,9 +495,9 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
                 with errstate(all='ignore'):
                     xy = [log10(val) for val in xy]
 
-                if isnan(xy[1]):
+                if not isfinite(xy[1]):
                     xy = [-1, 1]
-                elif isnan(xy[0]):
+                elif not isfinite(xy[0]):
                     xy[0] = xy[1]-4
 
             func(xy[0], xy[1], padding=0)
@@ -669,7 +683,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             'legend': self.legend.isVisible(),
             'plots': (self.real_button.isChecked(), self.imag_button.isChecked(), self.error_button.isChecked()),
             'children': self.sets,
-            'active': self.active,
+            'active': self._active,
         }
 
         in_legend = []
@@ -760,8 +774,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         if y is not None:
             self.plotItem.setLabel('left', y, **{'font-size': '10pt', 'color': self._fgcolor.name()})
 
-    @QtCore.pyqtSlot(bool, name='on_bwbutton_toggled')
     def change_background(self, _):
         temp = self._fgcolor, self._bgcolor
         self.set_color(foreground=self._prev_colors[0], background=self._prev_colors[1])
         self._prev_colors = temp
+

src/gui_qt/io/gracereader.py

@@ -4,6 +4,7 @@ from nmreval.lib.lines import LineStyle
 from nmreval.lib.symbols import SymbolStyle
 from nmreval.data.points import Points
 from nmreval.io.graceeditor import GraceEditor
+from nmreval.utils.text import convert
 
 from ..Qt import QtCore, QtWidgets, QtGui
 from .._py.gracereader import Ui_Dialog
@@ -55,7 +56,7 @@ class QGraceReader(QtWidgets.QDialog, Ui_Dialog):
                 if ds is None:
                     continue
 
-                item_2 = QtWidgets.QTreeWidgetItem([f'Set {gset.idx} (Label:  {gset.get_property("legend")}, '
+                item_2 = QtWidgets.QTreeWidgetItem([f'Set {gset.idx} (Label:  {convert(gset.get_property("legend"), old="agr", new="str")}, '
                                                     f'shape: {ds.shape})'])
                 item_2.setCheckState(0, QtCore.Qt.Checked)
                 item_2.setData(0, QtCore.Qt.UserRole, (graphs.idx, gset.idx))
@@ -94,6 +95,7 @@ class QGraceReader(QtWidgets.QDialog, Ui_Dialog):
                 label = ''
             else:
                 label = label.replace('"', '')
+            label = convert(label, old='agr', new='str')
             sd = s.data
             sd = np.atleast_2d(sd)
             if s.type == 'xydy':

src/gui_qt/lib/codeeditor.py

@@ -237,7 +237,7 @@ class CodeEditor(QtWidgets.QPlainTextEdit):
             if block.isVisible() and (bottom >= evt.rect().top()):
                 number = str(block_number + 1)
                 painter.setPen(QtCore.Qt.black)
-                painter.drawText(0, top, self.current_linenumber.width() - 3, height,
+                painter.drawText(0, int(top), self.current_linenumber.width() - 3, height,
                                  QtCore.Qt.AlignRight, number)
 
             block = block.next()

src/gui_qt/lib/forms.py

@@ -52,19 +52,24 @@ class QDelayWidget(QtWidgets.QWidget):
 
 class LineEdit(QtWidgets.QLineEdit):
     values_requested = QtCore.pyqtSignal()
+    replace_single_values = QtCore.pyqtSignal()
 
     def __init__(self, parent=None):
         super().__init__(parent=parent)
 
     def contextMenuEvent(self, evt):
         menu = self.createStandardContextMenu()
-        request_action = menu.addAction('Use value of sets')
+        request_action = menu.addAction('Use numeric value of sets')
+        set_value_action = menu.addAction('Replace single set values')
 
         action = menu.exec(evt.globalPos())
 
         if action == request_action:
             self.values_requested.emit()
 
+        elif action == set_value_action:
+            self.replace_single_values.emit()
+
 
 class LineEditPost(QtWidgets.QLineEdit):
     values_requested = QtCore.pyqtSignal()

src/gui_qt/lib/graph_items.py

@@ -0,0 +1,53 @@
+from numpy import log10, arange, floor, ceil
+from pyqtgraph import PlotWidget, PlotItem
+
+
+__all__ = ['NMRPlotWidget', 'logTickValues']
+
+
+class NMRPlotWidget(PlotWidget):
+
+    def __init__(self, *args, **kwargs):
+        super().__init__(*args, **kwargs)
+
+        for orient in ['top', 'bottom', 'left', 'right']:
+            # BAD HACK!!! but seems to work, see function for explanation
+            self.plotItem.getAxis(orient).logTickValues = logTickValues
+
+
+class NMRPlotItem(PlotItem):
+
+    def __init__(self, *args, **kwargs):
+        super().__init__(*args, **kwargs)
+
+        for orient in ['top', 'bottom', 'left', 'right']:
+            self.plotItem.getAxis(orient).logTickValues = logTickValues
+
+
+def logTickValues(minVal, maxVal, size, stdTicks):
+    # TODO FIND A BETTER SOLUTION!!!
+    # Sometimes minVal and maxVal are not log-scaled values and the loop from v1 to v2 is humongous,
+    # The minor list then fills the RAM completely and freezes everything
+    # Until there is a better solution, we overwrite this function for every AxesItem
+    # and do not draw minor ticks at all if there are too many
+
+    # start with the tick spacing given by tickValues().
+    # Any level whose spacing is < 1 needs to be converted to log scale
+    ticks = []
+    for (spacing, t) in stdTicks:
+        if spacing >= 1.0:
+            ticks.append((spacing, t))
+
+    if len(ticks) < 3:
+        v1 = int(floor(minVal))
+        v2 = int(ceil(maxVal))
+        # major = list(range(v1+1, v2))
+        minor = []
+
+        if v2 - v1 < 400:
+            for v in range(v1, v2):
+                minor.extend(v + log10(arange(1, 10)))
+            minor = [x for x in minor if minVal < x < maxVal]
+            ticks.append((None, minor))
+    return ticks
+

src/gui_qt/lib/pg_objects.py

@@ -375,9 +375,6 @@ class PlotItem(PlotDataItem):
 class RegionItem(LinearRegionItem):
     def __init__(self, *args, **kwargs):
         self.mode = kwargs.pop('mode', 'half')
-
-        print(args, kwargs)
-
         super().__init__(*args, **kwargs)
 
         self.logmode = False
@@ -475,11 +472,18 @@ class LegendItemBlock(LegendItem):
     def mouseDragEvent(self, ev):
         if ev.button() == QtCore.Qt.LeftButton:
             ev.accept()
+
             dpos = ev.pos() - ev.lastPos()
+
+            upper_left = self.pos()
+            lower_right = self.pos()
+            lower_right.setX(lower_right.x() + self.width())
+            lower_right.setY(lower_right.y() + self.height())
+
             vb_rect = self.parentItem().rect()
-            pos = self.pos()
+
-            # upper left corner and a point a little more to the bottom right must be inside
+            # upper left and lower right corner must be inside viewbox
-            if vb_rect.contains(pos+dpos) and vb_rect.contains(pos+dpos+QtCore.QPointF(20., 20.)):
+            if vb_rect.contains(upper_left + dpos) and vb_rect.contains(lower_right + dpos):
-                self.autoAnchor(pos + dpos)
+                self.autoAnchor(upper_left + dpos)
             else:
-                self.autoAnchor(pos)
+                self.autoAnchor(upper_left)

src/gui_qt/lib/tables.py

@@ -28,4 +28,17 @@ class TreeWidget(QtWidgets.QTreeWidget):
                     continue
                 it.setCheckState(0, QtCore.Qt.Unchecked if it.checkState(0) == QtCore.Qt.Checked else QtCore.Qt.Checked)
         else:
-            super().keyPressEvent(evt)
+            super().keyPressEvent(evt)
+
+
+class TableWidget(QtWidgets.QTableWidget):
+    def keyPressEvent(self, evt: QtGui.QKeyEvent):
+        if evt.key() == QtCore.Qt.Key.Key_Space:
+            for idx in self.selectedIndexes():
+                item = self.itemFromIndex(idx)
+                cs = item.checkState()
+                item.setCheckState(QtCore.Qt.CheckState.Unchecked if cs == QtCore.Qt.CheckState.Checked
+                                   else QtCore.Qt.CheckState.Checked)
+        else:
+            super().keyPressEvent(evt)
+

src/gui_qt/main/mainwindow.py

@@ -211,7 +211,6 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
         self.ptsselectwidget.points_selected.connect(self.management.extract_points)
 
-        self.t1tauwidget.newData.connect(self.management.add_new_data)
         self.t1tauwidget.newData.connect(self.management.add_new_data)
 
         self.editsignalwidget.do_something.connect(self.management.apply)
@@ -917,10 +916,12 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             self.action_odr_fit: 'odr'
         }[self.ac_group.checkedAction()]
 
-        self.fit_dialog.fit_button.setEnabled(False)
+        fit_is_ready = self.management.prepare_fit(parameter, links, fit_options)
-        self.management.start_fit(parameter, links, fit_options)
+        if fit_is_ready:
-        self.status.setText('Fit running...'.format(self.management.fitter.step))
+            self.management.start_fit()
-        self.fit_timer.start(500)
+            self.fit_dialog.fit_button.setEnabled(False)
+            self.status.setText('Fit running...'.format(self.management.fitter.step))
+            self.fit_timer.start(500)
 
     @QtCore.pyqtSlot(dict, int, bool)
     def show_fit_preview(self, funcs: dict, num: int, show: bool):

src/gui_qt/main/management.py

@@ -58,11 +58,18 @@ class GraphDict(OrderedDict):
     def list(self):
         return [(k, v.title) for k, v in self.items()]
 
-    def active(self, key: str):
+    def active(self, key: str, return_val: str = 'both'):
-        if key:
+        if not key:
-            return [(self._data[i].id, self._data[i].name) for i in self[key]]
-        else:
             return []
+        else:
+            if return_val == 'both':
+                return [(self._data[i].id, self._data[i].name) for i in self[key]]
+            elif return_val == 'id':
+                return [self._data[i].id for i in self[key]]
+            elif return_val == 'name':
+                return [self._data[i].name for i in self[key]]
+            else:
+                raise ValueError(f'return_val got wrong value {return_val!r}')
 
     def current_sets(self, key: str):
         if key:
@@ -148,6 +155,10 @@ class UpperManagement(QtCore.QObject):
     def active_sets(self):
         return self.graphs.active(self.current_graph)
 
+    @property
+    def active_id(self):
+        return self.graphs.active(self.current_graph, return_val='id')
+
     def get_attributes(self, graph_id: str, attr: str) -> dict[str, Any]:
         return {self.data[i].id: getattr(self.data[i], attr) for i in self.graphs[graph_id].sets}
 
@@ -413,9 +424,9 @@ class UpperManagement(QtCore.QObject):
         for d in self.data.values():
             d.mask = np.ones_like(d.mask, dtype=bool)
 
-    def start_fit(self, parameter: dict, links: list, fit_options: dict):
+    def prepare_fit(self, parameter: dict, links: list, fit_options: dict) -> bool:
         if self._fit_active:
-            return
+            return False
 
         self.__fit_options = (parameter, links, fit_options)
 
@@ -423,60 +434,84 @@ class UpperManagement(QtCore.QObject):
         models = {}
         fit_limits = fit_options['limits']
         fit_mode = fit_options['fit_mode']
-        we = fit_options['we']
+        we_option = fit_options['we']
 
-        for model_id, model_p in parameter.items():
+        self.fitter.fitmethod = fit_mode
-            m = Model(model_p['func'])
-            models[model_id] = m
 
-            m_complex = model_p['complex']
+        # all-encompassing error catch
+        try:
+            for model_id, model_p in parameter.items():
+                m = Model(model_p['func'])
+                models[model_id] = m
 
-            for set_id, set_params in model_p['parameter'].items():
+                m_complex = model_p['complex']
-                data_i = self.data[set_id]
-                if we.lower() == 'deltay':
-                    we = data_i.y_err**2
 
-                if m_complex is None or m_complex == 1:
+                # sets are not in active order but in order they first appeared in fit dialog
-                    _y = data_i.y.real
+                # iterate over order of set id in active order and access parameter inside loop
-                elif m_complex == 2 and np.iscomplexobj(data_i.y):
+                # instead of directly looping
-                    _y = data_i.y.imag
+                list_ids = list(model_p['parameter'].keys())
-                else:
+                set_order = [self.active_id.index(i) for i in list_ids]
-                    _y = data_i.y
+                for pos in set_order:
+                    set_id = list_ids[pos]
 
-                _x = data_i.x
+                    data_i = self.data[set_id]
+                    set_params = model_p['parameter'][set_id]
 
-                if fit_limits == 'none':
+                    if we_option.lower() == 'deltay':
-                    inside = slice(None)
+                        we = data_i.y_err**2
-                elif fit_limits == 'x':
+                    else:
-                    x_lim, _ = self.graphs[self.current_graph].ranges
+                        we = we_option
-                    inside = np.where((_x >= x_lim[0]) & (_x <= x_lim[1]))
-                else:
-                    inside = np.where((_x >= fit_limits[0]) & (_x <= fit_limits[1]))
 
-                if isinstance(we, str):
+                    if m_complex is None or m_complex == 1:
-                    d = fit_d.Data(_x[inside], _y[inside], we=we, idx=set_id)
+                        _y = data_i.y.real
-                else:
+                    elif m_complex == 2 and np.iscomplexobj(data_i.y):
-                    d = fit_d.Data(_x[inside], _y[inside], we=we[inside], idx=set_id)
+                        _y = data_i.y.imag
+                    else:
+                        _y = data_i.y
 
-                d.set_model(m)
+                    _x = data_i.x
-                d.set_parameter(set_params[0], var=model_p['var'],
-                                lb=model_p['lb'], ub=model_p['ub'],
-                                fun_kwargs=set_params[1])
 
-                self.fitter.add_data(d)
+                    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]))
+                    else:
+                        inside = np.where((_x >= fit_limits[0]) & (_x <= fit_limits[1]))
 
-            model_globs = model_p['glob']
+                    if isinstance(we, str):
-            if model_globs:
+                        d = fit_d.Data(_x[inside], _y[inside], we=we, idx=set_id)
-                for parameter_args in zip(*model_globs.values()):
+                    else:
-                    m.set_global_parameter(**{k: v for k, v in zip(model_globs.keys(), parameter_args)})
+                        d = fit_d.Data(_x[inside], _y[inside], we=we[inside], idx=set_id)
-                # m.set_global_parameter(**model_p['glob'])
 
-        for links_i in links:
+                    d.set_model(m)
-            self.fitter.set_link_parameter((models[links_i[0]], links_i[1]),
+                    d.set_parameter(set_params[0], var=model_p['var'],
-                                           (models[links_i[2]], links_i[3]))
+                                    lb=model_p['lb'], ub=model_p['ub'],
+                                    fun_kwargs=set_params[1])
 
+                    self.fitter.add_data(d)
+
+                model_globs = model_p['glob']
+                if model_globs:
+                    for parameter_args in zip(*model_globs.values()):
+                        m.set_global_parameter(**{k: v for k, v in zip(model_globs.keys(), parameter_args)})
+                    # m.set_global_parameter(**model_p['glob'])
+
+            for links_i in links:
+                self.fitter.set_link_parameter((models[links_i[0]], links_i[1]),
+                                               (models[links_i[2]], links_i[3]))
+            return True
+
+        except Exception as e:
+            logger.error('Fit preparation failed', *e.args)
+            QtWidgets.QMessageBox.warning(QtWidgets.QWidget(),
+                                          'Fit prep failed',
+                                          f'Fit preparation failed with message\n{e.args}')
+            return False
+
+    def start_fit(self):
         with busy_cursor():
-            self.fit_worker = FitWorker(self.fitter, fit_mode)
+            self.fit_worker = FitWorker(self.fitter)
             self.fit_thread = QtCore.QThread()
             self.fit_worker.moveToThread(self.fit_thread)
 
@@ -512,7 +547,8 @@ class UpperManagement(QtCore.QObject):
             for set_id, set_parameter in parameter.items():
                 new_values = [v.value for v in res[set_id].parameter.values()]
                 parameter[set_id] = (new_values, set_parameter[1])
-        self.start_fit(*self.__fit_options)
+        if self.prepare_fit(*self.__fit_options):
+            self.start_fit()
 
     def make_fits(self, res: dict, opts: list, param_graph: str, show_fit: bool, parts: bool, extrapolate: list) -> None:
         """
@@ -637,7 +673,7 @@ class UpperManagement(QtCore.QObject):
 
     def save_fit_parameter(self, fname: str | pathlib.Path, fit_sets: list[str] = None):
         if fit_sets is None:
-            fit_sets = [s for (s, _) in self.active_sets]
+            fit_sets = [s for s in self.active_id]
 
         for set_id in fit_sets:
             data = self.data[set_id]
@@ -843,13 +879,10 @@ class UpperManagement(QtCore.QObject):
             d_k = self.data[k]
 
             if copy_data is None:
-                d_k.x = d_k.x*v[1][0] + v[0][0]
+                d_k.shift_scale(v[0], v[1])
-                d_k.y = d_k.y*v[1][1] + v[0][1]
             else:
                 new_data = d_k.copy(full=True)
-                new_data.update({'shift': v[0], 'scale': v[1]})
+                new_data.shift_scale(v[0], v[1])
-                new_data.data.x = new_data.x*v[1][0] + v[0][0]
-                new_data.y = new_data.y*v[1][1] + v[0][1]
 
                 sid = self.add(new_data)
                 sid_list.append(sid)
@@ -1009,7 +1042,7 @@ class UpperManagement(QtCore.QObject):
     def show_statistics(self, mode):
         x, y, = [], []
 
-        for i, _ in self.active_sets:
+        for i in self.active_id:
             _temp = self.data[i]
             try:
                 x.append(float(_temp.name))
@@ -1020,7 +1053,7 @@ class UpperManagement(QtCore.QObject):
     @QtCore.pyqtSlot()
     def calc_magn(self):
         new_id = []
-        for k, _ in self.active_sets:
+        for k in self.active_id:
             dataset = self.data[k]
             if isinstance(dataset, SignalContainer):
                 new_value = dataset.copy(full=True)
@@ -1032,7 +1065,7 @@ class UpperManagement(QtCore.QObject):
     @QtCore.pyqtSlot()
     def center(self):
         new_id = []
-        for k, _ in self.active_sets:
+        for k in self.active_id:
             new_value = self.data[k].copy(full=True)
             new_value.x -= new_value.x[np.argmax(new_value.y.real)]
             new_id.append(self.add(new_value))
@@ -1071,7 +1104,7 @@ class UpperManagement(QtCore.QObject):
     def bds_deriv(self):
         new_sets = []
 
-        for (set_id, _) in self.active_sets:
+        for set_id in self.active_id:
             data_i = self.data[set_id]
             diff = data_i.data.diff(log=True)
             new_data = Points(x=diff.x, y=-np.pi/2*diff.y.real)
@@ -1098,7 +1131,7 @@ class UpperManagement(QtCore.QObject):
         self.newData.emit(new_sets, kwargs['graph'])
 
     def skip_points(self, offset: int, step: int, invert: bool = False, copy: bool = False):
-        for k, _ in self.active_sets:
+        for k in self.active_id:
             src = self.data[k]
             if invert:
                 mask = np.mod(np.arange(offset, src.x.size+offset), step) != 0
@@ -1253,16 +1286,15 @@ class UpperManagement(QtCore.QObject):
 class FitWorker(QtCore.QObject):
     finished = QtCore.pyqtSignal(list, bool)
 
-    def __init__(self, fitter, mode):
+    def __init__(self, fitter):
         super().__init__()
 
         self.fitter = fitter
-        self.mode = mode
 
     @QtCore.pyqtSlot()
     def run(self):
         try:
-            res = self.fitter.run(mode=self.mode)
+            res = self.fitter.run()
             success = True
         except Exception as e:
             res = [e]

src/gui_qt/nmr/t1_from_tau.py

@@ -19,7 +19,7 @@ class QRelaxCalc(QtWidgets.QDialog, Ui_Dialog):
 
         self.graphs = {}
 
-        self.specdens = [ColeCole, ColeDavidson, HavriliakNegami, KWW]
+        self.specdens = [ColeCole, ColeDavidson, HavriliakNegami, KWW, LogGaussian]
         self.coupling = [Quadrupolar, HomoDipolar, Czjzek]
         self.tau_parameter = []
 
@@ -199,3 +199,9 @@ class QRelaxCalc(QtWidgets.QDialog, Ui_Dialog):
     def accept(self):
         self.calc_relaxation()
         super().accept()
+
+    @QtCore.pyqtSlot(QtWidgets.QAbstractButton)
+    def on_buttonBox_clicked(self, button: QtWidgets.QAbstractButton):
+        role = self.buttonBox.buttonRole(button)
+        if role == self.buttonBox.ApplyRole:
+            self.calc_relaxation()

src/gui_qt/nmr/t1widget.py

@@ -61,6 +61,8 @@ class QT1Widget(QtWidgets.QDialog, Ui_t1dialog):
         self.freq_combox.currentIndexChanged.connect(lambda x: self.update_model())
         self.freq_spinbox.valueChanged.connect(lambda x: self.update_model())
 
+        self.checkBox_interpol.setVisible(False)
+
         self.update_specdens(0)
         self.update_coupling(0)
 

src/nmreval/distributions/colecole.py

@@ -54,6 +54,9 @@ class ColeCole(Distribution):
             tau (array_like):
             alpha (float):
         """
+        if alpha == 1:
+            return tau / (1 + omega**2 * tau**2)
+
         omtau = (omega*tau)**alpha
         return np.sin(alpha*np.pi/2) * omtau / (1 + omtau**2 + 2*np.cos(alpha*np.pi/2)*omtau) / omega
 

src/nmreval/distributions/loggaussian.py

@@ -5,6 +5,7 @@ from typing import Callable
 
 import numpy as np
 from scipy import LowLevelCallable
+from scipy.special import erf
 
 from nmreval.lib.utils import ArrayLike
 
@@ -32,7 +33,7 @@ class LogGaussian(Distribution):
         return np.exp(-0.5*(np.log(tau/tau0)/sigma)**2)/np.sqrt(2*np.pi)/sigma
 
     @staticmethod
-    def correlation(t, tau0, sigma: float):
+    def correlation(t: ArrayLike, tau0: ArrayLike, sigma: float):
         _t = np.atleast_1d(t)
         _tau = np.atleast_1d(tau0)
 
@@ -44,7 +45,7 @@ class LogGaussian(Distribution):
         return res.squeeze()
 
     @staticmethod
-    def susceptibility(omega, tau0, sigma: float):
+    def susceptibility(omega: ArrayLike, tau0: ArrayLike, sigma: float):
         _omega = np.atleast_1d(omega)
         _tau = np.atleast_1d(tau0)
 
@@ -68,6 +69,7 @@ class LogGaussian(Distribution):
             ret_val = _integration_parallel(_omega, _tau, sigma, _integrate_process_imag)
 
         ret_val /= _omega[:, None]
+        ret_val[_omega == 0, :] = tau[None, :] * np.exp(sigma**2 / 2)
 
         return ret_val.squeeze()
 
@@ -113,18 +115,16 @@ def _integrate_susc_c(lowfunc, highfunc, omega, tau, sigma):
     return res
 
 
-def _integrate_process_imag(args):
+def _integrate_process_imag(omega, tau, sigma):
-    omega_i, tau_j, sigma = args
+    area = quad(_integrand_freq_imag_high, 0, 50, args=(omega, tau, sigma), epsabs=1e-12, epsrel=1e-12)[0]
-    area = quad(_integrand_freq_imag_high, 0, 50, args=(omega_i, tau_j, sigma), epsabs=1e-12, epsrel=1e-12)[0]
+    area += quad(_integrand_freq_imag_low, -50, 0, args=(omega, tau, sigma), epsabs=1e-12, epsrel=1e-12)[0]
-    area += quad(_integrand_freq_imag_low, -50, 0, args=(omega_i, tau_j, sigma), epsabs=1e-12, epsrel=1e-12)[0]
 
     return area
 
 
-def _integrate_process_real(args):
+def _integrate_process_real(omega: float, tau: float, sigma: float):
-    omega_i, tau_j, sigma = args
+    area = quad(_integrand_freq_real_high, 0, 50, args=(omega, tau, sigma))[0]
-    area = quad(_integrand_freq_real_high, 0, 50, args=(omega_i, tau_j, sigma))[0]
+    area += quad(_integrand_freq_real_low, -50, 0, args=(omega, tau, sigma))[0]
-    area += quad(_integrand_freq_real_low, -50, 0, args=(omega_i, tau_j, sigma))[0]
 
     return area
 
@@ -145,9 +145,8 @@ def _integrate_correlation_c(t, tau, sigma):
     return res
 
 
-def _integrate_process_time(args):
+def _integrate_process_time(omega, tau, sigma):
-    omega_i, tau_j, sigma = args
+    return quad(_integrand_time, -50, 50, args=(omega, tau, sigma), epsabs=1e-12, epsrel=1e-12)[0]
-    return quad(_integrand_time, -50, 50, args=(omega_i, tau_j, sigma), epsabs=1e-12, epsrel=1e-12)[0]
 
 
 def _integrand_time(u, t, tau, sigma):

src/nmreval/fit/_meta.py

@@ -24,9 +24,10 @@ class ModelFactory:
             param_len.append(len(func['func'].params))
 
             if func['children']:
-                right, _, _ = ModelFactory.create_from_list(func['children'], left=func['func'], left_cnt=func['pos'],
+                right, _, _ = ModelFactory.create_from_list(func['children'], left_cnt=func['pos'],
                                                             func_order=func_order, param_len=param_len)
                 right_cnt = None
+                right = MultiModel(func['func'], right, func['children'][0]['op'], left_idx=func['cnt'], right_idx=None)
             else:
                 right = func['func']
                 right_cnt = func['cnt']
@@ -46,7 +47,13 @@ class MultiModel:
     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, right: Any, op: str | Callable | int = '+', left_idx=0, right_idx=1):
+    def __init__(self,
+                 left: Any,
+                 right: Any,
+                 op: str | Callable | int = '+',
+                 left_idx: int | None = 0,
+                 right_idx: int | None = 1,
+                 ):
         self._left = left
         self._right = right
 

src/nmreval/fit/minimizer.py

@@ -82,7 +82,7 @@ def _update_parameter(data: Data, varied_keys: list[str], parameter: list[float]
 
 class FitRoutine(object):
     def __init__(self, mode='lsq'):
-        self._fitmethod = mode
+        self.fitmethod = mode
         self.data = []
         self.fit_model = None
         self._no_own_model = []
@@ -220,9 +220,12 @@ class FitRoutine(object):
         logger.info('Fit aborted by user')
         self._abort = True
 
-    def run(self, mode: str = 'lsq'):
+    def run(self, mode: str=None):
         self._abort = False
 
+        if mode is None:
+            mode = self.fitmethod
+
         fit_groups, linked_parameter = self.prepare_links()
         for data_groups in fit_groups:
             if len(data_groups) == 1 and not self.linked:

src/nmreval/io/asciireader.py

@@ -15,7 +15,7 @@ NUMBERRE = re.compile(r'[0-9]\.*[0-9]*[Ee]*[+-]*[0-9]*')
 
 
 class AsciiReader:
-    delimiters = ['\t', ' ', ',']
+    # delimiters = ['\t', ' ', ',']
 
     def __init__(self, fname):
         self.fname = None
@@ -49,7 +49,8 @@ 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.rstrip('\n\t\r, ')
-                line = re.split(r'[\s,;]', line)
+                line = re.sub(r'[\t ;,] *', ';', line)
+                line = line.split(';')
 
                 try:
                     comment_start = line.index('#')

src/nmreval/io/dsc.py

@@ -292,7 +292,7 @@ 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[1], fill_value='extrapolate')(sample_data[2])
+                    empty_y = interp1d(empty_data[2]-empty_data[2, 0], empty_data[1], fill_value='extrapolate')(sample_data[2, 0])
 
         sample_data[1] -= empty_y
         drift_value = sample_data.copy()[(2, 1), :]

src/nmreval/math/interpol.py

@@ -24,8 +24,8 @@ def interpolate(data, new_x, xlog=False, ylog=False, kind='cubic', extrapolate=T
         new_y = f(new_x)
 
     if ylog:
-        ret_val.set_data(x=new_x, y=10**new_y, y_err=None)
+        ret_val.set_data(x=new_x, y=10**new_y, y_err=0)
     else:
-        ret_val.set_data(x=new_x, y=new_y, y_err=None)
+        ret_val.set_data(x=new_x, y=new_y, y_err=0)
 
     return ret_val

src/nmreval/models/bds.py

@@ -54,14 +54,35 @@ class HavriliakNegamiBDS(_AbstractBDS):
     name = 'Havriliak-Negami'
     equation = r'\Delta\epsilon / [1-(i\omega\tau)^{\gamma}]^{\alpha}'
     params = _AbstractBDS.params + [r'\alpha', r'\gamma']
-    bounds = _AbstractBDS.bounds + [(0, 1), (0, 1)]
+    bounds = _AbstractBDS.bounds + [(0, 1), (0, None)]
     susceptibility = HavriliakNegami.susceptibility
 
 
+class HavriliakNegamiAlphaGammaBDS:
+    type = 'Dielectric Spectroscopy'
+    name = 'Havriliak-Negami (ind. slopes)'
+    equation = r'\Delta\epsilon / [1-(i\omega\tau)^{\gamma}]^{\alpha}'
+    params = [r'\Delta\epsilon', r'\tau_{0}', r'\alpha', r'\alpha\gamma']
+    bounds = [(0, None), (0, None), (0, 1), (0, 1)]
+    iscomplex = True
+
+    @staticmethod
+    def func(x, deps, tau, alpha, alphagamma, complex_mode: int = 0, **kwargs):
+        chi = deps * HavriliakNegami.susceptibility(2*np.pi*x, tau, alpha, alphagamma/alpha, **kwargs)
+        if complex_mode == 0:
+            return chi
+        elif complex_mode == 1:
+            return chi.real
+        elif complex_mode == 2:
+            return chi.imag
+        else:
+            raise ValueError(f'{complex_mode!r} is not 0, 1, 2')
+
+
 class KWWBDS(_AbstractBDS):
     name = 'KWW'
     params = _AbstractBDS.params + [r'\beta']
-    bounds = _AbstractBDS.bounds + [(0, 1)]
+    bounds = _AbstractBDS.bounds + [(0.1, 1)]
     susceptibility = KWW.susceptibility
 
 

src/nmreval/models/diffusion.py

@@ -149,7 +149,6 @@ class DiffusionGradients:
         else:
             tm = t2
             tp = x
-            # T2 decay happens twice
         q2 = (g1**2 - g2**2) * (nucleus * tp)**2
         t_eff = (2 * tp) / 3 + tm
 

src/nmreval/models/fieldcycling.py

@@ -66,7 +66,7 @@ class HavriliakNegamiFC(_AbstractFC):
 class KWWFC(_AbstractFC):
     name = 'KWW'
     params = _AbstractFC.params + [r'\beta']
-    bounds = _AbstractFC.bounds + [(0, 1)]
+    bounds = _AbstractFC.bounds + [(0.1, 1)]
     relax = Relaxation(distribution=KWW)
 
 

src/nmreval/utils/text.py

@@ -80,6 +80,10 @@ def _replace_delims(text, src, dest):
     return text
 
 
+def _replace_agr_controls(text: str):
+    return re.sub(r'\\[hvzfx]\{(\d*.?\d+.?)?\}', '', text)
+
+
 def convert(text: str, old: str = 'tex', new: str = 'html', brackets: bool = True):
     t = {'latex': 0, 'tex': 0, 'html': 1,
          'agr': 2, 'plain': 3, 'str': 3}
@@ -101,5 +105,8 @@ def convert(text: str, old: str = 'tex', new: str = 'html', brackets: bool = Tru
     if idx_out == 3 and not brackets:
         text = text.replace('{', '').replace('}', '')
 
+    if idx_in == 2:
+        text = _replace_agr_controls(text)
+
     return text
 

src/resources/_ui/apod_dialog.ui

@@ -36,7 +36,7 @@
     <number>3</number>
    </property>
    <item row="2" column="0">
-    <widget class="PlotWidget" name="graphicsView">
+    <widget class="NMRPlotWidget" name="graphicsView">
      <property name="sizePolicy">
       <sizepolicy hsizetype="MinimumExpanding" vsizetype="Expanding">
        <horstretch>0</horstretch>
@@ -46,7 +46,7 @@
     </widget>
    </item>
    <item row="2" column="1">
-    <widget class="PlotWidget" name="graphicsView_2"/>
+    <widget class="NMRPlotWidget" name="graphicsView_2"/>
    </item>
    <item row="0" column="0">
     <widget class="QComboBox" name="apodcombobox">
@@ -98,9 +98,9 @@
  </widget>
  <customwidgets>
   <customwidget>
-   <class>PlotWidget</class>
+   <class>NMRPlotWidget</class>
    <extends>QGraphicsView</extends>
-   <header>pyqtgraph</header>
+   <header>..lib.graph_items</header>
   </customwidget>
  </customwidgets>
  <resources/>

src/resources/_ui/baseline_dialog.ui

@@ -53,7 +53,7 @@
     </widget>
    </item>
    <item row="0" column="2">
-    <widget class="PlotWidget" name="graphicsView">
+    <widget class="NMRPlotWidget" name="graphicsView">
      <property name="sizePolicy">
       <sizepolicy hsizetype="MinimumExpanding" vsizetype="Expanding">
        <horstretch>0</horstretch>
@@ -66,9 +66,9 @@
  </widget>
  <customwidgets>
   <customwidget>
-   <class>PlotWidget</class>
+   <class>NMRPlotWidget</class>
    <extends>QGraphicsView</extends>
-   <header>pyqtgraph</header>
+   <header>..lib.graph_items</header>
   </customwidget>
  </customwidgets>
  <resources/>

src/resources/_ui/dscfile_dialog.ui

@@ -378,7 +378,7 @@
      <widget class="QWidget" name="layoutWidget">
       <layout class="QGridLayout" name="gridLayout">
        <item row="0" column="0">
-        <widget class="PlotWidget" name="raw_graph">
+        <widget class="NMRPlotWidget" name="raw_graph">
          <property name="sizePolicy">
           <sizepolicy hsizetype="MinimumExpanding" vsizetype="MinimumExpanding">
            <horstretch>0</horstretch>
@@ -394,7 +394,7 @@
         </widget>
        </item>
        <item row="1" column="0">
-        <widget class="PlotWidget" name="calib_graph">
+        <widget class="NMRPlotWidget" name="calib_graph">
          <property name="sizePolicy">
           <sizepolicy hsizetype="MinimumExpanding" vsizetype="MinimumExpanding">
            <horstretch>0</horstretch>
@@ -410,7 +410,7 @@
         </widget>
        </item>
        <item row="0" column="1">
-        <widget class="PlotWidget" name="baseline_graph">
+        <widget class="NMRPlotWidget" name="baseline_graph">
          <property name="sizePolicy">
           <sizepolicy hsizetype="MinimumExpanding" vsizetype="MinimumExpanding">
            <horstretch>0</horstretch>
@@ -426,7 +426,7 @@
         </widget>
        </item>
        <item row="1" column="1">
-        <widget class="PlotWidget" name="end_graph">
+        <widget class="NMRPlotWidget" name="end_graph">
          <property name="sizePolicy">
           <sizepolicy hsizetype="MinimumExpanding" vsizetype="MinimumExpanding">
            <horstretch>0</horstretch>
@@ -449,9 +449,9 @@
  </widget>
  <customwidgets>
   <customwidget>
-   <class>PlotWidget</class>
+   <class>NMRPlotWidget</class>
    <extends>QGraphicsView</extends>
-   <header>pyqtgraph</header>
+   <header>..lib.graph_items</header>
   </customwidget>
  </customwidgets>
  <resources/>

src/resources/_ui/graph.ui

@@ -538,7 +538,7 @@
       </widget>
      </item>
      <item row="0" column="0" rowspan="2">
-      <widget class="PlotWidget" name="graphic">
+      <widget class="NMRPlotWidget" name="graphic">
        <property name="sizePolicy">
         <sizepolicy hsizetype="MinimumExpanding" vsizetype="MinimumExpanding">
          <horstretch>0</horstretch>
@@ -552,16 +552,16 @@
   </layout>
  </widget>
  <customwidgets>
-  <customwidget>
-   <class>PlotWidget</class>
-   <extends>QGraphicsView</extends>
-   <header>pyqtgraph</header>
-  </customwidget>
   <customwidget>
    <class>QListWidgetSelect</class>
    <extends>QListWidget</extends>
    <header>..lib.listwidget</header>
   </customwidget>
+  <customwidget>
+   <class>NMRPlotWidget</class>
+   <extends>QGraphicsView</extends>
+   <header>..lib.graph_items</header>
+  </customwidget>
  </customwidgets>
  <tabstops>
   <tabstop>logx_button</tabstop>

src/resources/_ui/phase_corr_dialog.ui

@@ -36,7 +36,7 @@
     <number>3</number>
    </property>
    <item row="0" column="0" colspan="8">
-    <widget class="PlotWidget" name="graphicsView">
+    <widget class="NMRPlotWidget" name="graphicsView">
      <property name="sizePolicy">
       <sizepolicy hsizetype="MinimumExpanding" vsizetype="Expanding">
        <horstretch>0</horstretch>
@@ -160,9 +160,9 @@
  </widget>
  <customwidgets>
   <customwidget>
-   <class>PlotWidget</class>
+   <class>NMRPlotWidget</class>
    <extends>QGraphicsView</extends>
-   <header>pyqtgraph</header>
+   <header>..lib.graph_items</header>
   </customwidget>
  </customwidgets>
  <resources/>

src/resources/_ui/shift_scale_dialog.ui

@@ -317,7 +317,7 @@
         <number>3</number>
        </property>
        <item>
-        <widget class="PlotWidget" name="graphicsView">
+        <widget class="NMRPlotWidget" name="graphicsView">
          <property name="sizePolicy">
           <sizepolicy hsizetype="Expanding" vsizetype="MinimumExpanding">
            <horstretch>0</horstretch>
@@ -503,9 +503,9 @@
  </widget>
  <customwidgets>
   <customwidget>
-   <class>PlotWidget</class>
+   <class>NMRPlotWidget</class>
    <extends>QGraphicsView</extends>
-   <header>pyqtgraph</header>
+   <header>..lib.graph_items</header>
   </customwidget>
   <customwidget>
    <class>SciSpinBox</class>

src/resources/_ui/t1dialog.ui

@@ -451,6 +451,9 @@
       </item>
       <item row="2" column="0" colspan="2">
        <widget class="QCheckBox" name="checkBox_interpol">
+        <property name="enabled">
+         <bool>false</bool>
+        </property>
         <property name="text">
          <string>Use minimon interpolation</string>
         </property>

src/resources/_ui/tnmh_dialog.ui

@@ -100,7 +100,7 @@
         </widget>
        </item>
        <item row="1" column="0" colspan="2">
-        <widget class="PlotWidget" name="dsc_plot">
+        <widget class="NMRPlotWidget" name="dsc_plot">
          <property name="sizePolicy">
           <sizepolicy hsizetype="MinimumExpanding" vsizetype="MinimumExpanding">
            <horstretch>0</horstretch>
@@ -145,10 +145,10 @@
         </widget>
        </item>
        <item row="1" column="0">
-        <widget class="PlotWidget" name="tghodge_graph"/>
+        <widget class="NMRPlotWidget" name="tghodge_graph"/>
        </item>
        <item row="1" column="1">
-        <widget class="PlotWidget" name="tau_plot">
+        <widget class="NMRPlotWidget" name="tau_plot">
          <property name="sizePolicy">
           <sizepolicy hsizetype="Expanding" vsizetype="MinimumExpanding">
            <horstretch>0</horstretch>
@@ -277,7 +277,7 @@
      <widget class="QWidget" name="page_3">
       <layout class="QGridLayout" name="gridLayout_6">
        <item row="1" column="0" colspan="2">
-        <widget class="PlotWidget" name="tnmh_graphics"/>
+        <widget class="NMRPlotWidget" name="tnmh_graphics"/>
        </item>
        <item row="2" column="0">
         <widget class="QTreeWidget" name="tnmh_tree">
@@ -427,16 +427,16 @@
   </layout>
  </widget>
  <customwidgets>
-  <customwidget>
-   <class>PlotWidget</class>
-   <extends>QGraphicsView</extends>
-   <header>pyqtgraph</header>
-  </customwidget>
   <customwidget>
    <class>QListWidgetSelect</class>
    <extends>QListWidget</extends>
    <header>..lib.listwidget</header>
   </customwidget>
+  <customwidget>
+   <class>NMRPlotWidget</class>
+   <extends>QGraphicsView</extends>
+   <header>..lib.graph_items</header>
+  </customwidget>
  </customwidgets>
  <resources/>
  <connections>