Merge branch 'main' into dsc

# Conflicts:
#	src/gui_qt/main/mainwindow.py

AppImageBuilder.yml

@@ -41,6 +41,7 @@ AppDir:
 #      - zsync
 #      - hicolor-icon-theme
       - libatlas3-base
+      - gnuplot-nox
       - python3.9-minimal
       - python3-numpy
       - python3-scipy
@@ -70,7 +71,7 @@ AppDir:
       - usr/share/doc/*/README.*
       - usr/share/doc/*/changelog.*
       - usr/share/doc/*/NEWS.*
-      - usr/share/doc/*/TODO.}*
+      - usr/share/doc/*/TODO.*
   runtime:
     # if needed, apparently replaces hardcoded location with APPDIR location
     # path_mappings:

src/gui_qt/_py/bdsdialog.py

@@ -1,13 +1,16 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/bdsdialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/bdsdialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.9.2
+# 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
 
+
 class Ui_Dialog(object):
     def setupUi(self, Dialog):
         Dialog.setObjectName("Dialog")
@@ -16,12 +19,13 @@ class Ui_Dialog(object):
         self.gridLayout.setContentsMargins(3, 3, 3, 3)
         self.gridLayout.setSpacing(3)
         self.gridLayout.setObjectName("gridLayout")
-        self.listWidget = QtWidgets.QListWidget(Dialog)
+        self.listWidget = QListWidgetSelect(Dialog)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.listWidget.sizePolicy().hasHeightForWidth())
         self.listWidget.setSizePolicy(sizePolicy)
+        self.listWidget.setSelectionMode(QtWidgets.QAbstractItemView.ExtendedSelection)
         self.listWidget.setObjectName("listWidget")
         self.gridLayout.addWidget(self.listWidget, 1, 0, 2, 1)
         self.groupBox_2 = QtWidgets.QGroupBox(Dialog)
@@ -93,8 +97,8 @@ class Ui_Dialog(object):
         self.gridLayout.addWidget(self.label, 0, 0, 1, 2)
 
         self.retranslateUi(Dialog)
-        self.buttonBox.accepted.connect(Dialog.accept)
+        self.buttonBox.accepted.connect(Dialog.accept) # type: ignore
-        self.buttonBox.rejected.connect(Dialog.reject)
+        self.buttonBox.rejected.connect(Dialog.reject) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(Dialog)
         Dialog.setTabOrder(self.freq_button, self.temp_button)
         Dialog.setTabOrder(self.temp_button, self.eps_checkBox)
@@ -117,4 +121,4 @@ class Ui_Dialog(object):
         self.temp_checkBox.setText(_translate("Dialog", "Meas. temperature"))
         self.time_checkBox.setText(_translate("Dialog", "Meas. time"))
         self.label.setText(_translate("Dialog", "Found entries"))
-
+from ..lib.listwidget import QListWidgetSelect

src/gui_qt/_py/fitresult.py

@@ -2,7 +2,7 @@
 
 # Form implementation generated from reading ui file 'src/resources/_ui/fitresult.ui'
 #
-# Created by: PyQt5 UI code generator 5.15.2
+# 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.
@@ -14,37 +14,28 @@ from PyQt5 import QtCore, QtGui, QtWidgets
 class Ui_Dialog(object):
     def setupUi(self, Dialog):
         Dialog.setObjectName("Dialog")
-        Dialog.resize(864, 649)
+        Dialog.resize(969, 974)
         self.gridLayout = QtWidgets.QGridLayout(Dialog)
         self.gridLayout.setObjectName("gridLayout")
-        self.sets_comboBox = ElideComboBox(Dialog)
+        self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
+        self.horizontalLayout_2.setSpacing(3)
-        sizePolicy.setHorizontalStretch(0)
+        self.horizontalLayout_2.setObjectName("horizontalLayout_2")
-        sizePolicy.setVerticalStretch(0)
+        self.reject_fit_checkBox = QtWidgets.QCheckBox(Dialog)
-        sizePolicy.setHeightForWidth(self.sets_comboBox.sizePolicy().hasHeightForWidth())
+        self.reject_fit_checkBox.setObjectName("reject_fit_checkBox")
-        self.sets_comboBox.setSizePolicy(sizePolicy)
+        self.horizontalLayout_2.addWidget(self.reject_fit_checkBox)
-        self.sets_comboBox.setMaximumSize(QtCore.QSize(400, 16777215))
+        self.del_prev_checkBox = QtWidgets.QCheckBox(Dialog)
-        self.sets_comboBox.setBaseSize(QtCore.QSize(200, 0))
+        self.del_prev_checkBox.setObjectName("del_prev_checkBox")
-        self.sets_comboBox.setSizeAdjustPolicy(QtWidgets.QComboBox.AdjustToMinimumContentsLength)
+        self.horizontalLayout_2.addWidget(self.del_prev_checkBox)
-        self.sets_comboBox.setObjectName("sets_comboBox")
+        self.gridLayout.addLayout(self.horizontalLayout_2, 2, 0, 1, 2)
-        self.gridLayout.addWidget(self.sets_comboBox, 0, 0, 1, 1)
+        self.line = QtWidgets.QFrame(Dialog)
+        self.line.setFrameShape(QtWidgets.QFrame.HLine)
+        self.line.setFrameShadow(QtWidgets.QFrame.Sunken)
+        self.line.setObjectName("line")
+        self.gridLayout.addWidget(self.line, 3, 0, 1, 2)
         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, 6, 0, 1, 2)
-        self.param_tableWidget = QtWidgets.QTableWidget(Dialog)
-        self.param_tableWidget.setHorizontalScrollBarPolicy(QtCore.Qt.ScrollBarAsNeeded)
-        self.param_tableWidget.setSizeAdjustPolicy(QtWidgets.QAbstractScrollArea.AdjustIgnored)
-        self.param_tableWidget.setEditTriggers(QtWidgets.QAbstractItemView.NoEditTriggers)
-        self.param_tableWidget.setAlternatingRowColors(True)
-        self.param_tableWidget.setSelectionMode(QtWidgets.QAbstractItemView.SingleSelection)
-        self.param_tableWidget.setSelectionBehavior(QtWidgets.QAbstractItemView.SelectColumns)
-        self.param_tableWidget.setShowGrid(False)
-        self.param_tableWidget.setColumnCount(0)
-        self.param_tableWidget.setObjectName("param_tableWidget")
-        self.param_tableWidget.setRowCount(0)
-        self.param_tableWidget.horizontalHeader().setStretchLastSection(False)
-        self.gridLayout.addWidget(self.param_tableWidget, 1, 0, 1, 1)
         self.groupBox = QtWidgets.QGroupBox(Dialog)
         self.groupBox.setObjectName("groupBox")
         self.gridLayout_2 = QtWidgets.QGridLayout(self.groupBox)
@@ -113,21 +104,34 @@ 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, 5, 0, 1, 2)
-        self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
+        self.param_tableWidget = QtWidgets.QTableWidget(Dialog)
-        self.horizontalLayout_2.setSpacing(3)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Expanding)
-        self.horizontalLayout_2.setObjectName("horizontalLayout_2")
+        sizePolicy.setHorizontalStretch(0)
-        self.reject_fit_checkBox = QtWidgets.QCheckBox(Dialog)
+        sizePolicy.setVerticalStretch(0)
-        self.reject_fit_checkBox.setObjectName("reject_fit_checkBox")
+        sizePolicy.setHeightForWidth(self.param_tableWidget.sizePolicy().hasHeightForWidth())
-        self.horizontalLayout_2.addWidget(self.reject_fit_checkBox)
+        self.param_tableWidget.setSizePolicy(sizePolicy)
-        self.del_prev_checkBox = QtWidgets.QCheckBox(Dialog)
+        self.param_tableWidget.setHorizontalScrollBarPolicy(QtCore.Qt.ScrollBarAsNeeded)
-        self.del_prev_checkBox.setObjectName("del_prev_checkBox")
+        self.param_tableWidget.setSizeAdjustPolicy(QtWidgets.QAbstractScrollArea.AdjustIgnored)
-        self.horizontalLayout_2.addWidget(self.del_prev_checkBox)
+        self.param_tableWidget.setEditTriggers(QtWidgets.QAbstractItemView.NoEditTriggers)
-        self.gridLayout.addLayout(self.horizontalLayout_2, 2, 0, 1, 1)
+        self.param_tableWidget.setAlternatingRowColors(True)
-        self.line = QtWidgets.QFrame(Dialog)
+        self.param_tableWidget.setSelectionMode(QtWidgets.QAbstractItemView.NoSelection)
-        self.line.setFrameShape(QtWidgets.QFrame.HLine)
+        self.param_tableWidget.setColumnCount(1)
-        self.line.setFrameShadow(QtWidgets.QFrame.Sunken)
+        self.param_tableWidget.setObjectName("param_tableWidget")
-        self.line.setObjectName("line")
+        self.param_tableWidget.setRowCount(0)
-        self.gridLayout.addWidget(self.line, 3, 0, 1, 2)
+        self.param_tableWidget.horizontalHeader().setVisible(False)
+        self.param_tableWidget.horizontalHeader().setStretchLastSection(True)
+        self.gridLayout.addWidget(self.param_tableWidget, 1, 0, 1, 1)
+        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.stack = QtWidgets.QTabWidget(Dialog)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
         sizePolicy.setHorizontalStretch(0)
@@ -194,7 +198,7 @@ class Ui_Dialog(object):
         self.corr_tableWidget.verticalHeader().setVisible(False)
         self.verticalLayout_3.addWidget(self.corr_tableWidget)
         self.stack.addTab(self.stackPage3, "")
-        self.gridLayout.addWidget(self.stack, 0, 1, 3, 1)
+        self.gridLayout.addWidget(self.stack, 0, 1, 2, 1)
 
         self.retranslateUi(Dialog)
         self.stack.setCurrentIndex(0)
@@ -203,6 +207,8 @@ class Ui_Dialog(object):
     def retranslateUi(self, Dialog):
         _translate = QtCore.QCoreApplication.translate
         Dialog.setWindowTitle(_translate("Dialog", "Fit results"))
+        self.reject_fit_checkBox.setText(_translate("Dialog", "Reject this fit"))
+        self.del_prev_checkBox.setText(_translate("Dialog", "Delete previous fits"))
         self.groupBox.setTitle(_translate("Dialog", "Output"))
         self.extrapolate_box.setToolTip(_translate("Dialog", "Extrapolates only main function"))
         self.extrapolate_box.setText(_translate("Dialog", "Extrapolate curves"))
@@ -215,8 +221,6 @@ 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"))
-        self.del_prev_checkBox.setText(_translate("Dialog", "Delete previous fits"))
         self.logy_box.setText(_translate("Dialog", "logarithmic y axis"))
         self.logx_box.setText(_translate("Dialog", "logarithmic x axis"))
         self.stack.setTabText(self.stack.indexOf(self.stackPage1), _translate("Dialog", "Plot"))

src/gui_qt/_py/graph.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/graph.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/graph.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
@@ -196,12 +197,13 @@ class Ui_GraphWindow(object):
         self.gridLayout.setHorizontalSpacing(3)
         self.gridLayout.setVerticalSpacing(0)
         self.gridLayout.setObjectName("gridLayout")
-        self.listWidget = QtWidgets.QListWidget(GraphWindow)
+        self.listWidget = QListWidgetSelect(GraphWindow)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.listWidget.sizePolicy().hasHeightForWidth())
         self.listWidget.setSizePolicy(sizePolicy)
+        self.listWidget.setSelectionMode(QtWidgets.QAbstractItemView.ExtendedSelection)
         self.listWidget.setObjectName("listWidget")
         self.gridLayout.addWidget(self.listWidget, 1, 1, 1, 1)
         self.checkBox = QtWidgets.QCheckBox(GraphWindow)
@@ -272,4 +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.listwidget import QListWidgetSelect
 from pyqtgraph import PlotWidget

src/gui_qt/_py/interpol_dialog.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/interpol_dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/interpol_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
@@ -65,12 +66,13 @@ class Ui_Dialog(object):
         self.label_2 = QtWidgets.QLabel(Dialog)
         self.label_2.setObjectName("label_2")
         self.gridLayout.addWidget(self.label_2, 6, 0, 1, 1)
-        self.listWidget = QtWidgets.QListWidget(Dialog)
+        self.listWidget = QListWidgetSelect(Dialog)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Expanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.listWidget.sizePolicy().hasHeightForWidth())
         self.listWidget.setSizePolicy(sizePolicy)
+        self.listWidget.setSelectionMode(QtWidgets.QAbstractItemView.MultiSelection)
         self.listWidget.setObjectName("listWidget")
         self.gridLayout.addWidget(self.listWidget, 1, 0, 1, 2)
         self.sampling_widget = QtWidgets.QWidget(Dialog)
@@ -130,8 +132,8 @@ class Ui_Dialog(object):
         self.label_8.setBuddy(self.dest_combobox)
 
         self.retranslateUi(Dialog)
-        self.buttonBox.accepted.connect(Dialog.accept)
+        self.buttonBox.accepted.connect(Dialog.accept) # type: ignore
-        self.buttonBox.rejected.connect(Dialog.reject)
+        self.buttonBox.rejected.connect(Dialog.reject) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(Dialog)
         Dialog.setTabOrder(self.listWidget, self.ylog_checkBox)
         Dialog.setTabOrder(self.ylog_checkBox, self.interp_comboBox)
@@ -164,3 +166,4 @@ class Ui_Dialog(object):
         self.xaxis_comboBox.setItemText(1, _translate("Dialog", "from data"))
         self.label_8.setText(_translate("Dialog", "Add interpolated data to"))
         self.xlog_checkBox.setText(_translate("Dialog", "use log(x)"))
+from ..lib.listwidget import QListWidgetSelect

src/gui_qt/_py/valueeditor.py

@@ -1,8 +1,8 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/valueeditor.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/valueeditor.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.

src/gui_qt/data/container.py

@@ -10,6 +10,7 @@ from nmreval.data.points import Points
 from nmreval.data.signals import Signal
 from nmreval.utils.text import convert
 from nmreval.data.bds import BDS
+from nmreval.data.dsc import DSC
 from nmreval.lib.colors import BaseColor, TUColors
 from nmreval.lib.lines import LineStyle
 from nmreval.lib.symbols import SymbolStyle, symbolcycle
@@ -44,6 +45,7 @@ class ExperimentContainer(QtCore.QObject):
         self.actions = {}
         self._update_actions()
 
+    @plot_update
     def _init_plot(self):
         raise NotImplementedError
 
@@ -312,10 +314,8 @@ class ExperimentContainer(QtCore.QObject):
                 err_pen.setColor(QtGui.QColor(*self.plot_real.symbolcolor.rgb()))
                 self.plot_error.setData(pen=err_pen)
 
-        elif mode == 'imag' and self.plot_imag is not None:
+        if mode in ['imag', 'all'] and self.plot_imag is not None:
             self.plot_imag.set_color(color, symbol=symbol, line=line)
-        else:
-            print('Updating color failed for ' + str(self.id))
 
     def setSymbol(self, symbol=None, color=None, size=None, mode='real'):
         if mode in ['real', 'all']:
@@ -460,7 +460,7 @@ class ExperimentContainer(QtCore.QObject):
         return namespace
 
     def eval_expression(self, cmds, namespace):
-        namespace.update({'x': self.x, 'y': self.y, 'y_err': self.y_err, 'value': self.value})
+        namespace.update({'x': self._data.x, 'y': self._data.y, 'y_err': self._data.y_err, 'value': self.value})
 
         if len(self._fits) == 1:
             namespace.update({"fit['%s']" % (convert(pname, old='tex', new='str')): pvalue.value
@@ -475,7 +475,7 @@ class ExperimentContainer(QtCore.QObject):
             if c:
                 exec(c, globals(), namespace)
 
-        new_data.set_data(x=namespace['x'], y=namespace['y'], y_err=namespace['y_err'])
+        new_data.set_data(x=namespace['x'], y=namespace['y'], y_err=namespace['y_err'], replace_mask=False)
         new_data.value = namespace['value']
 
         return new_data
@@ -496,6 +496,9 @@ class PointContainer(ExperimentContainer):
         self.mode = 'pts'
         self._init_plot(**kwargs)
 
+        if isinstance(self._data, DSC):
+            self.mode = 'dsc'
+
     def _init_plot(self, **kwargs):
         self.plot_imag = None
 
@@ -532,17 +535,17 @@ class PointContainer(ExperimentContainer):
                 line_kwargs['style'] = LineStyle.No
                 sym_kwargs['symbol'] = next(PointContainer.symbols)
 
-        self.plot_real = PlotItem(x=self._data.x, y=self._data.y, name=self.name,
+        self.plot_real = PlotItem(x=self.x, y=self.y, name=self.name,
                                   symbol=None, pen=None, connect='finite')
 
         self.setSymbol(mode='real', **sym_kwargs)
         self.setLine(mode='real', **line_kwargs)
 
         if sym_kwargs['symbol'] != SymbolStyle.No:
-            self.plot_error = ErrorBars(x=self._data.x, y=self._data.y, top=self._data.y_err, bottom=self._data.y_err,
+            self.plot_error = ErrorBars(x=self.x, y=self.y, top=self.y_err, bottom=self.y_err,
                                         pen=mkPen({'color': self.plot_real.symbolcolor.rgb()}))
         else:
-            self.plot_error = ErrorBars(x=self._data.x, y=self._data.y, top=self._data.y_err, bottom=self._data.y_err,
+            self.plot_error = ErrorBars(x=self.x, y=self.y, top=self.y_err, bottom=self.y_err,
                                         pen=mkPen({'color': self.plot_real.linecolor.rgb()}))
 
 
@@ -565,12 +568,12 @@ class FitContainer(ExperimentContainer):
         if isinstance(color, BaseColor):
             color = color.rgb()
 
-        self.plot_real = PlotItem(x=self._data.x, y=self._data.y.real, name=self.name,
+        self.plot_real = PlotItem(x=self.x, y=self.y.real, name=self.name,
                                   pen=mkPen({'color': color}),
                                   connect='finite', symbol=None)
 
         if np.iscomplexobj(self._data.y):
-            self.plot_imag = PlotItem(x=self._data.x, y=self._data.y.imag, name=self.name,
+            self.plot_imag = PlotItem(x=self.x, y=self.y.imag, name=self.name,
                                       pen=mkPen({'color': color}),
                                       connect='finite', symbol=None)
 
@@ -603,9 +606,9 @@ class SignalContainer(ExperimentContainer):
         self._init_plot(symbol=symbol, **kwargs)
 
     def _init_plot(self, **kwargs):
-        self.plot_real = PlotItem(x=self._data.x, y=self._data.y.real, name=self.name,
+        self.plot_real = PlotItem(x=self.x, y=self.y.real, name=self.name,
                                   symbol=None, pen=None, connect='finite')
-        self.plot_imag = PlotItem(x=self._data.x, y=self._data.y.imag, name=self.name,
+        self.plot_imag = PlotItem(x=self.x, y=self.y.imag, name=self.name,
                                   symbol=None, pen=None, connect='finite')
 
         color = kwargs.get('color', None)

src/gui_qt/data/point_select.py

@@ -187,9 +187,15 @@ class PointSelectWidget(QtWidgets.QWidget, Ui_Form):
             self.peaktable.blockSignals(False)
 
     def set_graphs(self, graphs: list):
+        last_graph = self.graph_combobox.currentData()
         self.graph_combobox.clear()
-        for g in graphs:
+        idx = 0
+        for i, g in enumerate(graphs):
             self.graph_combobox.addItem(g[1], userData=g[0])
+            if g[0] == last_graph:
+                idx = i
+
+        self.graph_combobox.setCurrentIndex(idx)
 
     @QtCore.pyqtSlot(int, name='on_graph_checkbox_stateChanged')
     def changed_state(self, checked):

src/gui_qt/data/valueeditwidget.py

@@ -188,7 +188,15 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
         new_value = complex(val)
         new_value = new_value.real if new_value.imag == 0 else new_value
 
+        # table view loses focus when itemChanged is emitted
+        # if edit of item is cause of change resume editing at next item
+        prev_state = self.tableView.state()
+        idx = self.tableView.currentIndex()
+        idx = idx.sibling((col+1)//3+row, (col+1) % 3)
         self.itemChanged.emit(sid, (col, row), new_value)
+        if prev_state == self.tableView.State.EditingState:
+            self.tableView.setCurrentIndex(idx)
+            self.tableView.edit(idx)
 
     @QtCore.pyqtSlot(QtCore.QItemSelection, QtCore.QItemSelection)
     def show_position(self, *_):
@@ -259,10 +267,7 @@ class ValueModel(QtCore.QAbstractTableModel):
         row = idx.row()
         if role in [QtCore.Qt.DisplayRole, QtCore.Qt.EditRole]:
             val = self._data[row][idx.column()]
-            if isinstance(val, complex):
+            return self.as_string(val)
-                return f'{val.real:.8g}{val.imag:+.8g}j'
-            else:
-                return f'{val:.8g}'
 
         elif role == QtCore.Qt.BackgroundRole:
             pal = QtGui.QGuiApplication.palette()
@@ -295,11 +300,16 @@ class ValueModel(QtCore.QAbstractTableModel):
 
         if value:
             if role == QtCore.Qt.EditRole:
+                if value == self.as_string(self._data[row][col]):
+                    return True
+
                 try:
                     value = complex(value)
                 except ValueError:
                     # not a number
                     return False
+
+                value = value.real if value.imag == 0 else value
                 self._data[row][col] = value.real if value.imag == 0 else value
                 self.itemChanged.emit(col, row, str(value))
                 self.dataChanged.emit(self.index(0, 0), self.index(0, 1), [role])
@@ -368,3 +378,10 @@ class ValueModel(QtCore.QAbstractTableModel):
     def unmask(self):
         self.mask = [True] * self.total_rows
         self.dataChanged.emit(self.index(0, 0), self.index(0, 1), [ValueModel.maskRole])
+
+    @staticmethod
+    def as_string(value) -> str:
+        if isinstance(value, complex):
+            return f'{value.real:.8g}{value.imag:+.8g}j'
+        else:
+            return f'{value:.8g}'

src/gui_qt/fit/fit_parameter.py

@@ -181,6 +181,11 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         for i, value in enumerate(self.data_values[sid]):
             w = self.data_parameter[i]
             w.blockSignals(True)
+            try:
+                w.show_as_local_parameter(value is not None)
+            except AttributeError:
+                pass
+
             if value is None:
                 w.value = self.glob_values[i]
             else:
@@ -263,17 +268,17 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         return data_parameter, lb, ub, is_fixed, global_p, is_linked
 
     def set_parameter(self, set_id: str | None, parameter: list[float]) -> int:
-        param_len = len(list(filter(lambda g: not isinstance(g, SelectionWidget), self.global_parameter)))
+        num_parameter = list(filter(lambda g: not isinstance(g, SelectionWidget), self.global_parameter))
-
+        param_len = len(num_parameter)
         if set_id is None:
-            for val, g in zip(parameter, self.global_parameter):
+            for i, g in enumerate(num_parameter):
-                if isinstance(g, SelectionWidget):
+                val = parameter[i]
-                    continue
                 g.set_parameter(val)
+                self.glob_values[i] = val
 
         else:
             new_param = self.data_values[set_id]
-            min_len = min(param_len, len(new_param), len(new_param))
+            min_len = min(param_len, len(new_param))
             for i in range(min_len):
                 new_param[i] = parameter[i]
 
@@ -293,6 +298,7 @@ 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.value_line.setValidator(QtGui.QDoubleValidator())
         self.value_line.textChanged.connect(lambda: self.valueChanged.emit(self.value) if self.value is not None else 0)
@@ -309,10 +315,12 @@ class ParameterSingleWidget(QtWidgets.QWidget):
         layout.addSpacerItem(QtWidgets.QSpacerItem(0, 0, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum))
 
         self.value_line = QtWidgets.QLineEdit(self)
+        self.value_line.textEdited.connect(lambda x: self.show_as_local_parameter(True))
         layout.addWidget(self.value_line)
 
         self.reset_button = QtWidgets.QToolButton(self)
         self.reset_button.setText('Use global')
+        self.reset_button.clicked.connect(lambda: self.show_as_local_parameter(False))
         layout.addWidget(self.reset_button)
 
         self.setLayout(layout)
@@ -327,3 +335,9 @@ class ParameterSingleWidget(QtWidgets.QWidget):
     @value.setter
     def value(self, val):
         self.value_line.setText(f'{float(val):.5g}')
+
+    def show_as_local_parameter(self, is_local):
+        if is_local:
+            self.label.setStyleSheet('font-weight: bold;')
+        else:
+            self.label.setStyleSheet('')

src/gui_qt/fit/fitwindow.py

@@ -77,16 +77,11 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
         w.deleteLater()
         del self.param_widgets[idx]
 
-        if len(self.functionwidget) == 0:
+        self._current_function = None
+        if len(self.param_widgets) == 0:
             # empty model
             self.newmodel_button.setEnabled(False)
             self.deletemodel_button.setEnabled(False)
-            self._current_function = None
-
-        else:
-            f_tree = self.functionwidget.functree
-            func_idx = f_tree.currentItem().data(0, f_tree.counterRole)
-            self._current_function = self.functionwidget.functions[func_idx]
 
     @QtCore.pyqtSlot(int)
     def show_function_parameter(self, function_id: int, function_idx: int = None):

src/gui_qt/fit/result.py

@@ -27,70 +27,80 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
         self.extrapolate_box.stateChanged.connect(lambda x: self.minx_line.setEnabled(x))
         self.extrapolate_box.stateChanged.connect(lambda x: self.numx_line.setEnabled(x))
 
-        self._prevs = {}
+        self._previous_fits = {}
-        self._models = {}
+        self._opts = []
+        self._results = {}
+        self.graph_opts = {}
+        self.last_idx = None
 
-        for res in results:
+        self.resid_plot = self.graphicsView.addPlot(row=0, col=0, title='Residual')
-            idx = res.idx
+        self.fit_plot = self.graphicsView.addPlot(row=1, col=0, title='Fit')
-            data_k = management.data[idx]
 
-            if res.name not in self._models:
+        self.graphicsView.ci.layout.setRowStretchFactor(0, 1)
-                self._models[res.name] = []
+        self.graphicsView.ci.layout.setRowStretchFactor(1, 2)
 
-            self._models[res.name].append(idx)
-
-            self._prevs[idx] = []
-            for fit in data_k.get_fits():
-                self._prevs[idx].append((fit.name, fit.statistics, fit.nobs-fit.nvar))
-
-        self._results = {res.idx: res for res in results}
-        self._opts = [(False, False) for _ in range(len(self._results))]
-
-        self.residplot = self.graphicsView.addPlot(row=0, col=0)
         self.resid_graph = PlotItem(x=[], y=[],
                                     symbol='o', symbolPen=None, symbolBrush=mkBrush(color=(31, 119, 180)),
                                     pen=None)
         self.resid_graph_imag = PlotItem(x=[], y=[],
                                          symbol='s', symbolPen=None, symbolBrush=mkBrush(color=(255, 127, 14)),
                                          pen=None)
-        self.residplot.addItem(self.resid_graph)
+        self.resid_plot.addItem(self.resid_graph)
-        self.residplot.addItem(self.resid_graph_imag)
+        self.resid_plot.addItem(self.resid_graph_imag)
-        self.residplot.setLabel('left', 'Residual')
 
-        self.fitplot = self.graphicsView.addPlot(row=1, col=0)
         self.data_graph = PlotItem(x=[], y=[],
                                    symbol='o', symbolPen=None, symbolBrush=mkBrush(color=(31, 119, 180)),
                                    pen=None)
         self.data_graph_imag = PlotItem(x=[], y=[],
                                         symbol='s', symbolPen=None, symbolBrush=mkBrush(color=(255, 127, 14)),
                                         pen=None)
-        self.fitplot.addItem(self.data_graph)
+        self.fit_plot.addItem(self.data_graph)
-        self.fitplot.addItem(self.data_graph_imag)
+        self.fit_plot.addItem(self.data_graph_imag)
-        self.fitplot.setLabel('left', 'Function')
 
         self.fit_graph = PlotItem(x=[], y=[])
         self.fit_graph_imag = PlotItem(x=[], y=[])
-        self.fitplot.addItem(self.fit_graph)
+        self.fit_plot.addItem(self.fit_graph)
-        self.fitplot.addItem(self.fit_graph_imag)
+        self.fit_plot.addItem(self.fit_graph_imag)
 
         self.cmap = RdBuCMap(vmin=-1, vmax=1)
 
-        self.sets_comboBox.blockSignals(True)
-        for n in self._models.keys():
-            self.sets_comboBox.addItem(n)
-        self.sets_comboBox.blockSignals(False)
-
-        self.set_parameter(0)
         self.buttonBox.accepted.connect(self.accept)
 
-        self.param_tableWidget.itemClicked.connect(self.show_results)
-        self.param_tableWidget.horizontalHeader().sectionClicked.connect(lambda i: self.show_results(None, idx=i))
-
         self.graph_checkBox.stateChanged.connect(lambda x: self.graph_comboBox.setEnabled(x == QtCore.Qt.Unchecked))
 
-        self.logy_box.stateChanged.connect(lambda x: self.fitplot.setLogMode(y=bool(x)))
+        self.logy_box.stateChanged.connect(lambda x: self.fit_plot.setLogMode(y=bool(x)))
-        self.logx_box.stateChanged.connect(lambda x: self.fitplot.setLogMode(x=bool(x)))
+        self.logx_box.stateChanged.connect(lambda x: self.fit_plot.setLogMode(x=bool(x)))
-        self.residplot.setXLink(self.fitplot)
+        self.resid_plot.setXLink(self.fit_plot)
+
+        self.set_results(results)
+
+    def __call__(self, results: list):
+        self._previous_fits = {}
+        self.sets_comboBox.blockSignals(True)
+        self.sets_comboBox.clear()
+        self.sets_comboBox.blockSignals(False)
+        self._results = {}
+        self._opts = {}
+
+        self.set_results(results)
+
+    def set_results(self, results: list):
+        self.sets_comboBox.blockSignals(True)
+        for res in results:
+            idx = res.idx
+            data_k = self._management.data[idx]
+
+            self._previous_fits[idx] = []
+            for fit in data_k.get_fits():
+                self._previous_fits[idx].append((fit.name, fit.statistics, fit.nobs - fit.nvar))
+
+            self.sets_comboBox.addItem(data_k.name, userData=idx)
+        self.sets_comboBox.blockSignals(False)
+
+        self._results = {res.idx: res for res in results}
+        self._opts = [(False, False) for _ in range(len(self._results))]
+
+        self.set_parameter(0)
 
     def add_graphs(self, graphs: list):
         self.graph_comboBox.clear()
@@ -99,56 +109,40 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
 
     @QtCore.pyqtSlot(int, name='on_sets_comboBox_currentIndexChanged')
     def set_parameter(self, idx: int):
-        model_name = self.sets_comboBox.itemText(idx)
+        set_id = self.sets_comboBox.itemData(idx, QtCore.Qt.UserRole)
-        sets = self._models[model_name]
-        self.param_tableWidget.setColumnCount(len(sets))
 
-        r = self._results[sets[0]]
+        res = self._results[set_id]
-        self.param_tableWidget.setRowCount(len(r.parameter))
+        self.param_tableWidget.setRowCount(len(res.parameter))
+        for j, (pkey, pvalue) in enumerate(res.parameter.items()):
+            name = pkey
+            p_header = QtWidgets.QTableWidgetItem(convert(name, 'tex', 'str', brackets=True))
+            self.param_tableWidget.setVerticalHeaderItem(j, p_header)
 
-        for i, pval in enumerate(r.parameter.values()):
+            item_text = f'{pvalue.value:.4g}'
-            name = pval.full_name
+            if pvalue.error is not None:
-            p_header = QtWidgets.QTableWidgetItem(convert(name, 'tex', 'html', brackets=False))
+                item_text += f' \u00b1 {pvalue.error:.4g}'
-            self.param_tableWidget.setVerticalHeaderItem(i, p_header)
+                self.param_tableWidget.setItem(2*j+1, 0, QtWidgets.QTableWidgetItem('-'))
+            else:
+                self.param_tableWidget.setItem(2*j+1, 0, QtWidgets.QTableWidgetItem())
+            item = QtWidgets.QTableWidgetItem(item_text)
+            self.param_tableWidget.setItem(j, 0, item)
 
-        for i, set_id in enumerate(sets):
+        self.param_tableWidget.resizeColumnToContents(0)
-            data_i = self._management[set_id]
+        self.show_results(idx)
-            header_item = QtWidgets.QTableWidgetItem(data_i.name)
-            header_item.setData(QtCore.Qt.UserRole, set_id)
-            self.param_tableWidget.setHorizontalHeaderItem(i, header_item)
-
-            res = self._results[set_id]
-            for j, pvalue in enumerate(res.parameter.values()):
-                item_text = f'{pvalue.value:.4g}'
-                if pvalue.error is not None:
-                    item_text += f' \u00b1 {pvalue.error:.4g}'
-                    self.param_tableWidget.setItem(2*j+1, i, QtWidgets.QTableWidgetItem('-'))
-                else:
-                    self.param_tableWidget.setItem(2*j+1, i, QtWidgets.QTableWidgetItem())
-                item = QtWidgets.QTableWidgetItem(item_text)
-                self.param_tableWidget.setItem(j, i, item)
-
-        self.param_tableWidget.resizeColumnsToContents()
-        self.param_tableWidget.selectColumn(0)
-        self.show_results(None, idx=0)
 
     @QtCore.pyqtSlot(int, name='on_reject_fit_checkBox_stateChanged')
     @QtCore.pyqtSlot(int, name='on_del_prev_checkBox_stateChanged')
     def change_opts(self, _):
-        idx = self.param_tableWidget.currentIndex().column()
+        idx = self.sets_comboBox.currentIndex()
 
         self._opts[idx] = (self.reject_fit_checkBox.checkState() == QtCore.Qt.Checked,
                            self.del_prev_checkBox.checkState() == QtCore.Qt.Checked)
 
-    def show_results(self, item, idx=None):
+    def show_results(self, idx):
-        if item is not None:
+        set_id = self.sets_comboBox.itemData(idx, QtCore.Qt.UserRole)
-            idx = self.param_tableWidget.indexFromItem(item).column()
-
-        set_id = self.param_tableWidget.horizontalHeaderItem(idx).data(QtCore.Qt.UserRole)
         self.set_plot(set_id)
         self.set_correlation(set_id)
         self.set_statistics(set_id)
-
         self.reject_fit_checkBox.blockSignals(True)
         self.reject_fit_checkBox.setChecked(self._opts[idx][0])
         self.reject_fit_checkBox.blockSignals(False)
@@ -157,13 +151,21 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
         self.del_prev_checkBox.blockSignals(False)
 
     def set_plot(self, idx: str):
+        if self.last_idx is not None:
+            self.graph_opts[self.last_idx] = (
+                self.fit_plot.viewRange(),
+                self.logx_box.isChecked(),
+                self.logy_box.isChecked(),
+            )
+
+        self.last_idx = idx
         res = self._results[idx]
         iscomplex = res.iscomplex
 
         sub_funcs = res.sub(res.x)
-        for item in self.fitplot.curves[::-1]:
+        for item in self.fit_plot.items[::-1]:
             if item not in [self.data_graph, self.data_graph_imag, self.fit_graph, self.fit_graph_imag]:
-                self.fitplot.removeItem(item)
+                self.fit_plot.removeItem(item)
 
         if iscomplex:
             self.data_graph.setData(x=res.x_data, y=res.y_data.real)
@@ -173,11 +175,11 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
             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 f in sub_funcs:
+            for i, f in enumerate(sub_funcs):
-                item = PlotItem(x=f.x, y=f.y.real)
+                item = PlotItem(x=f.x, y=f.y.real, pen=mkPen({'color': i, 'style': 2}))
-                self.fitplot.addItem(item)
+                self.fit_plot.addItem(item)
-                item = PlotItem(x=f.x, y=f.y.imag)
+                item = PlotItem(x=f.x, y=f.y.imag, pen=mkPen({'color': i, 'style': 2}))
-                self.fitplot.addItem(item)
+                self.fit_plot.addItem(item)
 
         else:
             self.resid_graph.setData(x=res.x_data, y=res.residual)
@@ -187,12 +189,27 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
             self.fit_graph.setData(x=res.x, y=res.y)
             self.fit_graph_imag.setData(x=[], y=[])
 
-            for f in sub_funcs:
+            for i, f in enumerate(sub_funcs):
-                item = PlotItem(x=f.x, y=f.y, pen=mkPen({'style': 2}))
+                item = PlotItem(x=f.x, y=f.y, pen=mkPen({'color': i, 'style': 2}))
-                self.fitplot.addItem(item)
+                self.fit_plot.addItem(item)
 
-        self.fitplot.setLogMode(x=res.islog)
+        self.logx_box.blockSignals(True)
-        self.residplot.setLogMode(x=res.islog)
+        self.logx_box.setChecked(res.islog)
+        self.logx_box.blockSignals(False)
+
+        self.fit_plot.setLogMode(x=res.islog)
+        self.resid_plot.setLogMode(x=res.islog)
+
+        if idx in self.graph_opts:
+            view_range, logx, logy = self.graph_opts[idx]
+            self.fit_plot.setRange(xRange=view_range[0], yRange=view_range[1], padding=0)
+            self.fit_plot.setLogMode(x=logx, y=logy)
+            self.logx_box.blockSignals(True)
+            self.logx_box.setChecked(logx)
+            self.logx_box.blockSignals(False)
+            self.logy_box.blockSignals(True)
+            self.logy_box.setChecked(logy)
+            self.logy_box.blockSignals(False)
 
     def set_correlation(self, idx: str):
         while self.corr_tableWidget.rowCount():
@@ -223,7 +240,7 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
 
         res = self._results[idx]
 
-        self.stats_tableWidget.setColumnCount(1 + len(self._prevs[idx]))
+        self.stats_tableWidget.setColumnCount(1 + len(self._previous_fits[idx]))
         self.stats_tableWidget.setRowCount(len(res.statistics)+3)
 
         it = QtWidgets.QTableWidgetItem(f'{res.dof}')
@@ -231,7 +248,7 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
         self.stats_tableWidget.setVerticalHeaderItem(0, QtWidgets.QTableWidgetItem('DoF'))
         self.stats_tableWidget.setItem(0, 0, it)
 
-        for col, (name, _, dof) in enumerate(self._prevs[idx], start=1):
+        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)
@@ -245,7 +262,7 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
 
             best_idx = -1
             best_val = v
-            for col, (_, stats, _) in enumerate(self._prevs[idx], start=1):
+            for col, (_, stats, _) in enumerate(self._previous_fits[idx], start=1):
                 if k in ['adj. R^2', 'R^2']:
                     best_idx = col if best_val < stats[k] else max(0, best_idx)
                 else:
@@ -265,7 +282,7 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
         self.stats_tableWidget.setVerticalHeaderItem(row+1, QtWidgets.QTableWidgetItem('Pr(>F)'))
         self.stats_tableWidget.setItem(row+1, 0, QtWidgets.QTableWidgetItem('-'))
 
-        for col, (_, stats, dof) in enumerate(self._prevs[idx], start=1):
+        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)
@@ -312,7 +329,6 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
                 except TypeError:
                     pass
 
-
             self.closed.emit(self._results, self._opts, graph, plot_fits, parts, extrapolate)
             self.accept()
 
@@ -348,7 +364,7 @@ class FitExtension(QtWidgets.QDialog):
 
         self.buttonBox = QtWidgets.QDialogButtonBox()
         self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
-        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
+        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel | QtWidgets.QDialogButtonBox.Ok)
         gridLayout.addWidget(self.buttonBox, 3, 0, 1, 2)
 
         self.setLayout(gridLayout)
@@ -365,4 +381,4 @@ class FitExtension(QtWidgets.QDialog):
         except TypeError:
             return None
 
-        return xmin, xmax, nums
+        return xmin, xmax, nums

src/gui_qt/io/asciireader.py

@@ -98,15 +98,19 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
 
     @QtCore.pyqtSlot(int, name='on_preview_spinBox_valueChanged')
     def show_preview(self, line_no: int):
-        preview, width = self.reader.make_preview(line_no)
+        preview, width, comments = self.reader.make_preview(line_no)
         self.ascii_table.setRowCount(min(line_no, len(preview)))
-        self.ascii_table.setColumnCount(width)
+        self.ascii_table.setColumnCount(width + 1)
 
         for i, line in enumerate(preview):
+            comment_line = comments[i]
             for j, field in enumerate(line):
                 it = QtWidgets.QTableWidgetItem(field)
                 self.ascii_table.setItem(i, j, it)
 
+            it = QtWidgets.QTableWidgetItem(comment_line)
+            self.ascii_table.setItem(i, len(line), it)
+
         self.ascii_table.resizeColumnsToContents()
 
     @QtCore.pyqtSlot(int, name='on_column_checkBox_stateChanged')

src/gui_qt/io/exporters.py

@@ -55,9 +55,9 @@ class GraceExporter:
                     break
 
             if c_num == -1:
-                c_num = max(colors.keys())
+                c_num = max(colors.keys())+1
-                colors[c_num + 1] = (f'color{c_num + 1}', sc)
+                colors[c_num] = (f'color{c_num}', sc)
-                new_colors.append((c_num + 1, f'color{c_num + 1}', sc))
+                new_colors.append((c_num, f'color{c_num}', sc))
 
             new_s.set_symbol(**{'symbol': item['symbol'].value, 'size': item['symbolsize'] / 10., 'color': c_num,
                                 'fill color': c_num, 'fill pattern': 1})

src/gui_qt/io/gracereader.py

@@ -89,8 +89,11 @@ class QGraceReader(QtWidgets.QDialog, Ui_Dialog):
             item = iterator.value()
             key = (item.data(0, QtCore.Qt.UserRole))
             s = self._reader.dataset(*key)
-            label = self._reader.get_property(*key, 'legend').replace('"', '')
+            label = self._reader.get_property(*key, 'legend')
-            # label = self._reader.graphs[key[0]].sets[key[1]]['legend'].replace('"', '')
+            if label is None:
+                label = ''
+            else:
+                label = label.replace('"', '')
             sd = s.data
             sd = np.atleast_2d(sd)
             if s.type == 'xydy':

src/gui_qt/lib/delegates.py

@@ -42,7 +42,7 @@ class PropertyDelegate(QtWidgets.QStyledItemDelegate):
                 painter.setPen(pen)
 
                 pm = make_symbol_pixmap(r)
-                painter.drawPixmap(options.rect.topLeft()+QtCore.QPoint(3, (options.rect.height()-pm.height())/2), pm)
+                painter.drawPixmap(options.rect.topLeft()+QtCore.QPoint(3, int((options.rect.height()-pm.height())/2)), pm)
 
                 style = QtWidgets.QApplication.style()
                 text_rect = style.subElementRect(QtWidgets.QStyle.SE_ItemViewItemText, options, None)
@@ -171,7 +171,7 @@ class LineStyleEditor(QtWidgets.QComboBox):
             rect = painter.style().subControlRect(QtWidgets.QStyle.CC_ComboBox,
                                                   opt, QtWidgets.QStyle.SC_ComboBoxEditField, None)
             rect.adjust(+10, 0, -10, 0)
-            mid = (rect.bottom() + rect.top()) / 2
+            mid = int((rect.bottom() + rect.top()) / 2)
             painter.drawLine(rect.left(), mid, rect.right(), mid)
             painter.end()
         else:
@@ -193,7 +193,7 @@ class LineStyleDelegate(QtWidgets.QStyledItemDelegate):
 
             rect = option.rect
             rect.adjust(+10, 0, -10, 0)
-            mid = (rect.bottom()+rect.top()) / 2
+            mid = int((rect.bottom()+rect.top()) / 2)
             painter.drawLine(rect.left(), mid, rect.right(), mid)
         else:
             QtWidgets.QStyledItemDelegate.paint(self, painter, option, index)

src/gui_qt/lib/utils.py

@@ -58,7 +58,7 @@ class RdBuCMap:
         elif val < self.min:
             col = QtGui.QColor.fromRgb(*RdBuCMap._rdbu[-1])
         else:
-            col = QtGui.QColor.fromRgbF(*(float(self.spline[i](val)) for i in range(3)))
+            col = QtGui.QColor.fromRgb(*(int(self.spline[i](val)) for i in range(3)))
 
         return col
 

src/gui_qt/main/mainwindow.py

@@ -59,6 +59,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self._fit_plot_id = None
         self.savefitdialog = None
         self._tg_dialog = None
+        self.fitresult_dialog = None
         self.eval = None
         self.editor = None
 
@@ -78,9 +79,11 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             if Updater.get_update_information(os.getenv('APPIMAGE'))[0]:
                 self.look_for_update()
 
+        self.check_for_backup()
+
         self.__timer = QtCore.QTimer()
         self.__backup_path = config_paths() / f'{datetime.datetime.now().strftime("%Y-%m-%d_%H%M%S")}.nmr'
-        self.__timer.start(3*60*1000)  # every three minutese
+        self.__timer.start(3*60*1000)  # every three minutes
         self.__timer.timeout.connect(self._autosave)
 
         self.fit_timer = QtCore.QTimer()
@@ -242,6 +245,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
         self.actionConcatenate_sets.triggered.connect(lambda: self.management.cat())
 
+        self.management.graphs.valueChanged.connect(self.update_graph_list)
 
     @QtCore.pyqtSlot(name='on_action_open_triggered')
     def open(self):
@@ -376,10 +380,15 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
                 if wdgt == self.current_graph_widget:
                     if self.ptsselectwidget.connected_figure == gid:
                         self.ptsselectwidget.connected_figure = None
+                        for line in self.ptsselectwidget.pts_lines:
+                            self.current_graph_widget.remove_external(line)
+
                         self.tabWidget.removeTab(self.tabWidget.indexOf(self.ptsselectwidget))
 
                     if self.t1tauwidget.connected_figure == gid:
                         self.t1tauwidget.connected_figure = None
+                        self.current_graph_widget.add_external(self.t1tauwidget.min_pos)
+                        self.current_graph_widget.add_external(self.t1tauwidget.parabola)
                         self.tabWidget.removeTab(self.tabWidget.indexOf(self.t1tauwidget))
 
                     if self.fit_dialog.connected_figure == gid:
@@ -388,6 +397,8 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
                             self.current_graph_widget.remove_external(item)
 
                     if val_figure == gid:
+                        self.current_graph_widget.remove_external(self.valuewidget.selection_real)
+                        self.current_graph_widget.remove_external(self.valuewidget.selection_imag)
                         self.tabWidget.setCurrentIndex(0)
 
                     self.current_graph_widget.enable_picking(False)
@@ -416,6 +427,12 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             if self.area.subWindowList():
                 self.area.activateNextSubWindow()
 
+    @QtCore.pyqtSlot()
+    def update_graph_list(self):
+        graph_list = self.management.graphs.list()
+        self.t1tauwidget.set_graphs(graph_list)
+        self.ptsselectwidget.set_graphs(graph_list)
+
     @QtCore.pyqtSlot(str)
     def set_graph(self, key: str):
         w = self.management.graphs[key]
@@ -932,11 +949,15 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.fit_timer.stop()
         self.status.setText('')
         if results:
-            res_dialog = QFitResult(results, self.management, parent=self)
+            if self.fitresult_dialog is None:
-            res_dialog.add_graphs(self.management.graphs.list())
+                self.fitresult_dialog = QFitResult(results, self.management, parent=self)
-            res_dialog.closed.connect(self.accepts_fit)
+                self.fitresult_dialog.add_graphs(self.management.graphs.list())
-            res_dialog.redoFit.connect(self.management.redo_fits)
+                self.fitresult_dialog.closed.connect(self.accepts_fit)
-            res_dialog.show()
+                self.fitresult_dialog.redoFit.connect(self.management.redo_fits)
+            else:
+                self.fitresult_dialog(results)
+                self.fitresult_dialog.add_graphs(self.management.graphs.list())
+            self.fitresult_dialog.show()
 
     @QtCore.pyqtSlot(dict, list, str, bool, bool, list)
     def accepts_fit(self, res: dict, opts: list, param_graph: str,
@@ -1082,6 +1103,32 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         NMRWriter(self.management.graphs, self.management.data).export(self.__backup_path)
         self.status.setText('')
 
+    def check_for_backup(self):
+        backups = []
+        for filename in config_paths().glob('*.nmr'):
+            try:
+                backups.append((filename, datetime.datetime.strptime(filename.stem, "%Y-%m-%d_%H%M%S")))
+            except ValueError:
+                continue
+
+        if backups:
+            backup_by_date = sorted(backups, key=lambda x: x[1])
+            msg = QtWidgets.QMessageBox.information(
+                self, 'Backup found',
+                f'{len(backups)} backup files in directory {backup_by_date[-1][0].parent} found.\n\n'
+                f'Latest backup date: {backup_by_date[-1][1]}\n\n'
+                f'Press Ok to load, Cancel to delete backup, Close to do nothing.',
+                QtWidgets.QMessageBox.Ok | QtWidgets.QMessageBox.Cancel | QtWidgets.QMessageBox.Close
+            )
+
+            if msg == QtWidgets.QMessageBox.Ok:
+                self.management.load_files([str(backup_by_date[-1][0])])
+                backup_by_date[-1][0].unlink()
+            elif msg == QtWidgets.QMessageBox.Cancel:
+                backup_by_date[-1][0].unlink()
+            else:
+                pass
+
     @QtCore.pyqtSlot(name='on_actionCreate_starter_triggered')
     def create_starter(self):
         make_starter(os.getenv('APPIMAGE'))

src/gui_qt/main/management.py

@@ -343,7 +343,7 @@ class UpperManagement(QtCore.QObject):
             if joined is None:
                 joined = data_i.copy()
             else:
-                joined.append(data_i.x, data_i.y, data_i.y_err)
+                joined.append(data_i.data.x, data_i.data.y, y_err=data_i.data.y_err, mask=data_i.data.mask)
 
             name_set.add(data_i.name)
             group_set.add(data_i.group)
@@ -653,12 +653,10 @@ class UpperManagement(QtCore.QObject):
             else:
                 continue
 
-            for key, pvalue in data.parameter.items():
+            for fit_key, pvalue in data.parameter.items():
-                name = pvalue.full_name
-                fit_key = key + data.model_name
 
                 if fit_key not in fit_dict:
-                    fit_dict[fit_key] = [[], name]
+                    fit_dict[fit_key] = [[], fit_key]
 
                 err = 0 if pvalue.error is None else pvalue.error
 

src/nmreval/configs.py

@@ -10,23 +10,25 @@ __all__ = ['config_paths', 'check_for_config', 'read_configuration', 'write_conf
 
 def check_for_config(make=True):
     try:
-        config_paths()
+        conf_path = config_paths()
     except FileNotFoundError as e:
         if make:
             conf_path = pathlib.Path('~/.auswerten').expanduser()
             conf_path.mkdir(parents=True)
-            cwd = pathlib.Path(__file__).parent
-            copyfile(cwd / 'models' / 'usermodels.py', conf_path / 'usermodels.py')
-
-            with resource_path('resources', 'Default.agr') as fp:
-                copyfile(fp, conf_path / 'Default.agr')
-
-            with resource_path('resources', 'logo.png') as fp:
-                copyfile(fp, conf_path / 'logo.png')
 
         else:
             raise e
 
+    for filename in ('Default.agr', 'logo.png'):
+        _file = conf_path / filename
+        if not _file.exists():
+            with resource_path('resources', filename) as fp:
+                copyfile(fp, _file)
+
+    if not (conf_path / 'usermodels.py').exists():
+        cwd = pathlib.Path(__file__).parent
+        copyfile(cwd / 'models' / 'usermodels.py', conf_path / 'usermodels.py')
+
 
 def config_paths() -> pathlib.Path:
     searchpaths = ['~/.config/nmreval', '~/.auswerten', '/usr/share/nmreval']

src/nmreval/data/points.py

@@ -484,7 +484,7 @@ class Points:
 
         return self
 
-    def set_data(self, x: np.ndarray = None, y: np.ndarray = None, y_err: np.ndarray = None) -> PointLike:
+    def set_data(self, x: np.ndarray = None, y: np.ndarray = None, y_err: np.ndarray = None, replace_mask=True) -> PointLike:
         if x is None:
             x = self._x
         if y is None:
@@ -492,12 +492,17 @@ class Points:
         if y_err is None:
             y_err = self._y_err
 
-        self._x, self._y, self._y_err, self.mask = self._prepare_xy(x, y, y_err)
+        self._x, self._y, self._y_err, mask = self._prepare_xy(x, y, y_err)
+        if replace_mask:
+            self.mask = mask
 
         return self
 
-    def append(self, x: ArrayLike, y: ArrayLike, y_err: ArrayLike = None):
+    def append(self, x: ArrayLike, y: ArrayLike, y_err: ArrayLike = None, mask: ArrayLike = None):
-        x, y, y_err, mask = self._prepare_xy(x, y, y_err)
+        if mask is None:
+            x, y, y_err, mask = self._prepare_xy(x, y, y_err)
+        else:
+            x, y, y_err, _ = self._prepare_xy(x, y, y_err)
 
         self._x = np.r_[self._x, x]
         self._y = np.r_[self._y, y]

src/nmreval/fit/_meta.py

@@ -68,6 +68,7 @@ class MultiModel:
         self._kwargs_right = {}
         self._kwargs_left = {}
         self.fun_kwargs = {}
+        self.idx = (left_idx, right_idx)
 
         # mapping kwargs to kwargs of underlying functions
         self._ext_int_kw = {}
@@ -178,13 +179,13 @@ class MultiModel:
         if isinstance(self._left, MultiModel):
             yield from self._left.sub_name()
         elif hasattr(self._left, 'name'):
-            yield self._left.name
+            yield f'{self._left.name}({self.idx[0]})'
         else:
             yield self.name + '(lhs)'
 
         if isinstance(self._right, MultiModel):
             yield from self._right.sub_name()
         elif hasattr(self._right, 'name'):
-            yield self._right.name
+            yield f'{self._right.name}({self.idx[1]})'
         else:
             yield self.name + '(rhs)'

src/nmreval/fit/result.py

@@ -63,9 +63,23 @@ class FitResultCreator:
         parameters = OrderedDict([(k, v) for k, v in zip(pnames, p)])
         p_final = [p.value for p in parameters.values()]
 
-        _y = model.func(p_final, _x, **fun_kwargs)
         resid = model.func(p_final, x_orig, **fun_kwargs) - y_orig
 
+        actual_mode = -1
+        if 'complex_mode' in fun_kwargs:
+            actual_mode = fun_kwargs['complex_mode']
+            fun_kwargs['complex_mode'] = 0
+
+        _y = model.func(p_final, _x, **fun_kwargs)
+
+        if not actual_mode < 0:
+            if actual_mode == 1:
+                _y.imag = 0
+            elif actual_mode == 2:
+                _y.real = 0
+
+            fun_kwargs['complex_mode'] = actual_mode
+
         stats = FitResultCreator.calc_statistics(_y, resid, nobs, nvar)
         varied = [p.var for p in parameters.values()]
 
@@ -230,6 +244,7 @@ class FitResult(Points):
         ret_val = ''
 
         for pval in self.parameter.values():
+            print(pval)
             ret_val += convert(str(pval), old='tex', new='str') + '\n'
 
         if self.fun_kwargs:
@@ -319,7 +334,13 @@ class FitResult(Points):
             f_value = 1e318
         else:
             f_value = (chi2-self.statistics['chi^2']) / (dof-self.dof) / self.statistics['red. chi^2']
-        return f_value, 1-fdist.cdf(f_value, dof-self.dof, self.dof)
+
+        try:
+            prob_f = 1-fdist.cdf(f_value, dof-self.dof, self.dof)
+        except:
+            prob_f = 0
+
+        return f_value, prob_f
 
     def get_state(self):
         state = super().get_state()
@@ -349,20 +370,47 @@ class FitResult(Points):
 
     def with_new_x(self, x_values):
         if self.func is None:
-            raise ValueError('no fit function available to calcualate new y values')
+            raise ValueError('no fit function available to calculate new y values')
+
+        actual_mode = -1
+        if 'complex_mode' in self.fun_kwargs:
+            actual_mode = self.fun_kwargs['complex_mode']
+            self.fun_kwargs['complex_mode'] = 0
 
         new_fit = self.copy()
         y_values = self.func.func(self.p_final, x_values, **self.fun_kwargs)
+        if not actual_mode < 0:
+            if actual_mode == 1:
+                y_values.imag = 0
+            elif actual_mode == 2:
+                y_values.real = 0
+
+            self.fun_kwargs['complex_mode'] = actual_mode
+
         new_fit.set_data(x_values, y_values)
 
         return new_fit
 
     def sub(self, x_values):
         part_functions = []
+        actual_mode = -1
+        if 'complex_mode' in self.fun_kwargs:
+            actual_mode = self.fun_kwargs['complex_mode']
+            self.fun_kwargs['complex_mode'] = 0
+
         for sub_name, sub_y in zip(self.func.sub_name(), self.func.sub(self.p_final, x_values, **self.fun_kwargs)):
-            if np.iscomplexobj(sub_y):
+            if not actual_mode < 0:
+                if actual_mode == 1:
+                    sub_y.imag = 0
+                elif actual_mode == 2:
+                    sub_y.real = 0
+
                 part_functions.append(Signal(x_values, sub_y, name=sub_name))
+
             else:
                 part_functions.append(Points(x_values, sub_y, name=sub_name))
 
-        return part_functions
+        if actual_mode < 0:
+            self.fun_kwargs['complex_mode'] = actual_mode
+
+        return part_functions

src/nmreval/io/asciireader.py

@@ -21,10 +21,8 @@ class AsciiReader:
         self.fname = None
         self.header = []
         self.lines = []
-        self.num_data = []
         self.delays = None
         self.width = []
-        self.num_width = []
         self.line_comment = []
         self._last_read_pos = 0
 
@@ -45,16 +43,14 @@ class AsciiReader:
 
     def make_preview(self, num_lines: int):
         if num_lines <= len(self.lines):
-            return self.lines[:num_lines], max(self.width[:num_lines])
+            return self.lines[:num_lines], max(self.width[:num_lines]), self.line_comment
 
         num_lines += len(self.header)
         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, ')
-
-                is_empty = len(line) == 0
-
                 line = re.split(r'[\s,;]', line)
+
                 try:
                     comment_start = line.index('#')
                     self.line_comment.append(' '.join(line[comment_start:]))
@@ -62,14 +58,15 @@ class AsciiReader:
                 except ValueError:
                     self.line_comment.append('')
 
-                if not is_empty:
+                is_empty = len(line) == 0
-                    self.width.append(len(line))
-                    self.lines.append(line)
-                    if not line[0].startswith('#'):
-                        self.num_data.append(line)
-                        self.num_width.append(len(line))
 
-        return self.lines, max(self.width)
+                if not is_empty:
+                    self.lines.append(line)
+                    self.width.append(len(line))
+                else:
+                    self.lines.append('')
+
+        return self.lines, max(self.width), self.line_comment
 
     def look_for_delay(self, fname=None):
         if fname is None:
@@ -112,7 +109,7 @@ class AsciiReader:
             raise ValueError(f'x is {type(x)}  not int')
 
         if y is None:
-            y = list(range(1, max(self.num_width)))
+            y = list(range(1, max(self.width)))
 
         cols = x + y + yerr
         with self.fname.open('rb') as fh:
@@ -122,7 +119,7 @@ class AsciiReader:
 
         if raw_data.ndim == 1:
             # only one row or column
-            if len(self.num_data) == 1:
+            if len(self.lines) == 1:
                 # one row
                 raw_data = raw_data.reshape(1, -1)
             else:
@@ -161,7 +158,7 @@ class AsciiReader:
             for j in range(1, num_y+1, stepsize):
                 if col_names is not None:
                     # predefined name
-                    kwargs['name'] = col_names[j]
+                    kwargs['name'] = col_names[j-1]
                 elif num_y > single_len:
                     # more than one axis, append column number
                     kwargs['name'] = filename + '_' + str(y[j-1])

src/nmreval/io/dsc.py

@@ -5,6 +5,7 @@ import re
 from collections import namedtuple
 
 import numpy as np
+from scipy.stats import linregress
 
 try:
     from scipy.integrate import simpson
@@ -200,35 +201,24 @@ class DSCCalibrator:
                 high_border = np.argmin(np.abs(measurement[0] - t_high_lim))
                 ref_zoom = measurement[:, low_border:high_border]
 
-                x_val = np.array([[ref_zoom[0, 0], 1], [ref_zoom[0, -1], 1]])
-                y_val = np.array([ref_zoom[1, 0], ref_zoom[1, -1]])
-
-                sol = np.linalg.solve(x_val, y_val)
-                ref_zoom[1] -= (ref_zoom[0] * sol[0] + sol[1])
-
-                ref_grad = np.gradient(ref_zoom[1])
-                crossing = np.where(np.diff(np.sign(np.abs(ref_grad)-0.001)))[0]
-
-                almost_flat = np.sort(crossing-np.argmax(ref_zoom[1]))
-                integ_limit = (almost_flat[np.where((almost_flat < -20))[0][-1]]+np.argmax(ref_zoom[1]),
-                               almost_flat[np.where((almost_flat > 20))[0][0]]+np.argmax(ref_zoom[1]))
-
-                # subtract baseline around reference peak
-                sol = self.solve_linear_eq(integ_limit, ref_zoom)
-                ref_zoom[1] -= (ref_zoom[0] * sol[0] + sol[1])
-
-                # calculate onset slope (use points at position of maximum gradient - 100/rate (+50/rate))
-                ref_grad = np.gradient(ref_zoom[1])
-                max_grad = np.argmax(ref_grad)
-
-                grad_pos = max_grad-max(1, int(160 / rate)), max_grad
-
-                sol = self.solve_linear_eq(grad_pos, ref_zoom)
-                onset = sol[0] * ref_zoom[0] + sol[1]
-
-                melts.append(-sol[1] / sol[0])
-
                 if enthalpy is not None:
+                    x_val = np.array([[ref_zoom[0, 0], 1], [ref_zoom[0, -1], 1]])
+                    y_val = np.array([ref_zoom[1, 0], ref_zoom[1, -1]])
+
+                    sol = np.linalg.solve(x_val, y_val)
+                    ref_zoom[1] -= (ref_zoom[0] * sol[0] + sol[1])
+
+                    ref_grad = np.gradient(ref_zoom[1])
+                    crossing = np.where(np.diff(np.sign(np.abs(ref_grad)-0.001)))[0]
+
+                    almost_flat = np.sort(crossing-np.argmax(ref_zoom[1]))
+                    integ_limit = (almost_flat[np.where((almost_flat < -40))[0][-1]]+np.argmax(ref_zoom[1]),
+                                   almost_flat[np.where((almost_flat > 40))[0][0]]+np.argmax(ref_zoom[1]))
+
+                    # subtract baseline around reference peak
+                    sol = self.solve_linear_eq(integ_limit, ref_zoom)
+                    ref_zoom[1] -= (ref_zoom[0] * sol[0] + sol[1])
+
                     # integrate over peak to calibrate y axis
                     # delta H in J/g: Integrate Peak over time and divide by weight
                     area = simpson(ref_zoom[1, integ_limit[0]:integ_limit[1]],
@@ -236,6 +226,23 @@ class DSCCalibrator:
                                    even='avg') * 1e-3
                     calib_y.append(enthalpy / (area / data.weight))
 
+                else:
+                    ref_grad = np.gradient(ref_zoom[1])
+                    res = linregress(ref_zoom[0, :len(ref_grad)//5], ref_zoom[1, :len(ref_grad)//5])
+
+                    ref_zoom[1] -= (res.slope*ref_zoom[0] + res.intercept)
+
+                # calculate onset slope (use points at position of maximum gradient - 100/rate (+50/rate))
+                ref_grad = np.gradient(ref_zoom[1])
+                max_grad = np.argmax(ref_grad)
+
+                grad_pos = max_grad - max(1, int(160 / rate)), max_grad
+
+                sol = self.solve_linear_eq(grad_pos, ref_zoom)
+                onset = sol[0] * ref_zoom[0] + sol[1]
+
+                melts.append(-sol[1] / sol[0])
+
                 results.append([ref_zoom, onset, ref_zoom[:, grad_pos]])
 
         if len(melts) > 1:

src/nmreval/io/fcbatchreader.py

@@ -1,6 +1,8 @@
 from __future__ import annotations
 
 import pathlib
+import subprocess
+import tempfile
 
 # import matplotlib.pyplot as plt
 from scipy.optimize import curve_fit
@@ -9,6 +11,7 @@ import numpy as np
 from nmreval.data.points import Points
 from nmreval.io.asciireader import AsciiReader
 from nmreval.io.hdfreader import HdfReader
+from nmreval.lib.logger import logger
 from nmreval.utils.utils import get_temperature, roundrobin
 
 
@@ -54,7 +57,7 @@ class FCReader:
                 _temp = self._read_from_dir(filename)
 
             else:
-                raise TypeError
+                raise TypeError(f'{filename} is of unknown type')
 
             if not _temp:
                 raise OSError(-666, f'No magnetization found for {filename.name}.', filename.name)
@@ -130,7 +133,7 @@ class FCReader:
                     no_bevo = True
                     break
 
-                if str(k.parent) != 'ACC_ABS_FID_sig (group)':
+                if str(k.parent) != 'ABS_ACC_FID_sig (group)':
                     continue
 
                 tevo = k.parameter['tevo']
@@ -141,14 +144,14 @@ class FCReader:
                 if bevo not in _temp:
                     _temp[bevo] = []
 
-                _temp[bevo].append((tevo, *[pp[1] for pp in pts]))
+                _temp[bevo].append((tevo, *[np.real(pp[1]) for pp in pts]))
 
             if no_bevo:
                 break
 
         if no_bevo:
             # hopefully only for old scripts
-            sig = reader.get_selected('/data/B=*/ACC_ABS_FID*', dtype='signal')
+            sig = reader.get_selected('/data/B=*/ABS_ACC_FID*', dtype='signal')
             _temp = {}
             for s in sig:
                 pts = s.points([region])
@@ -156,7 +159,7 @@ class FCReader:
                 if b not in _temp:
                     _temp[b] = []
 
-                _temp[b].append([s.value, *[pp[1] for pp in pts]])
+                _temp[b].append([s.value, *[np.real(pp[1]) for pp in pts]])
 
         for b, m in sorted(_temp.items()):
             m = np.array(m)
@@ -178,6 +181,7 @@ class FCReader:
                 fit_path.mkdir(parents=True, exist_ok=True)
 
             if save_fig:
+                data_path = fname_no_ext.joinpath('data')
                 image_path = fname_no_ext.joinpath('png')
                 image_path.mkdir(parents=True, exist_ok=True)
 
@@ -188,15 +192,16 @@ class FCReader:
             freqs = []
 
             for k, v in sorted(self.data[temperature].items()):
-                freqs.append(k)
-
                 # fit
                 p0 = [v.y[0], v.y[-1]-v.y[0], v.x[int(0.5*len(v.x) - 0.5)], 1]
                 try:
                     p0, pcov = curve_fit(FCReader.kww, v.x, v.y, p0=p0, bounds=bounds, max_nfev=500*len(v))
-                except RuntimeError:
+                except Exception as e:
+                    logger.error(f'Fit of field {k} failed with exception', exc_info=e)
                     continue
 
+                freqs.append(k)
+
                 perr = np.sqrt(np.diag(pcov))
                 params.append(p0)
                 errors.append(perr)
@@ -218,16 +223,34 @@ class FCReader:
                         np.savetxt(fit_path.joinpath(save_name), np.c_[xplot, yplot],
                                    header=header+'\t'.join([f'{p}+/-{err}' for p, err in zip(p0, perr)]))
 
-                    # if save_fig:
+                    if save_fig:
-                    #     fig, ax = plt.subplots()
+                        img_file = image_path.joinpath(save_name).with_suffix(".png")
-                    #     ax.set_xlabel('t / s')
+
-                    #     ax.set_ylabel('M')
+                        gnuplot_args = [
-                    #     axheader = f'T1: {p0[2]:.4g}(+/-{perr[2]:.4g}) beta: {p0[3]:.4g}(+/-{perr[3]:.4g})'
+                            'set terminal png;',
-                    #     ax.set_title(f'f = {k:.4g} Hz\n{axheader}')
+                            f'set output "{img_file}";',
-                    #     ax.semilogx(v.x, v.y, 'o')
+                            f'set title "f = {k:.4g} Hz\\n{p0[2]:.4g}(+/-{perr[2]:.4g}) beta: {p0[3]:.4g}(+/-{perr[3]:.4g})";',
-                    #     ax.semilogx(xplot, yplot, '-')
+                            'set xlabel "t / s";',
-                    #     fig.savefig(image_path.joinpath(save_name).with_suffix('.png'))
+                            'set logscale x;',
-                    #     plt.close(fig)
+                            'set format x "10^{{%L}}";',
+                            'set ylabel "M";',
+                            'set key off;',
+                            f'plot "{data_path.joinpath(save_name)}" with points pointtype 5, "{fit_path.joinpath(save_name)}" with lines;',
+                        ]
+
+                        try:
+                            proc = subprocess.Popen(
+                                ['gnuplot', '-p'],
+                                shell=True,
+                                stdin=subprocess.PIPE,
+                                encoding='utf8',
+                            )
+                            for args in gnuplot_args:
+                                proc.stdin.write(args)
+                            proc.stdin.write('quit\n')
+                            proc.stdin.flush()
+                        except Exception as e:
+                            logger.error(f'saving image {save_name} failed', e)
 
             freqs = np.asanyarray(freqs)
             params = np.asanyarray(params)

src/nmreval/io/graceeditor.py

@@ -1,9 +1,7 @@
 from __future__ import annotations
 
-import codecs
 import pathlib
 import re
-import warnings
 from io import StringIO
 from typing import Optional, Tuple
 
@@ -46,6 +44,22 @@ class GraceEditor:
         if filename is not None:
             self.parse(filename)
 
+    def _fix_tuda_colors(self):
+        # 2023-05-11: Default.agr had wrong TUDa colors (4a, 7b, 9b, 9d), so set the values given in colors.py
+        color_mapping = [
+            ('tuda4a', (175, 204, 80)),
+            ('tuda7b', (245, 163, 0)),
+            ('tuda9b', (230, 0, 26)),
+            ('tuda9d', (156, 28, 38)),
+        ]
+
+        for i, line in enumerate(self.header):
+            m = self._RE_COLOR.match(line)
+            if m:
+                for name, right_color in color_mapping:
+                    if m['disp'].lower() == name:
+                        self.header[i] = f'@map color {m["id"]} to {right_color}, "{m["disp"]}"\n'
+
     def __call__(self, filename: str):
         self.clear()
         self.parse(filename)
@@ -193,6 +207,8 @@ class GraceEditor:
 
                         self.graphs[-1].append(line)
 
+        self._fix_tuda_colors()
+
     def _make_graph(self, line: str):
         m = self._RE_GRAPH_START.match(line)
         g_idx = int(m.group(1))
@@ -212,7 +228,6 @@ class GraceEditor:
             m = self._RE_COLOR.match(line)
             if m:
                 _colors[int(m['id'])] = (m['disp'], (int(m['red']), int(m['green']), int(m['blue'])))
-
         return _colors
 
     def get_color(self, color_num):

src/nmreval/io/nmrreader.py

@@ -5,6 +5,8 @@ from collections import OrderedDict
 
 from .read_old_nmr import HAS_BSDDB3, _read_file_v1
 from ..data.nmr import FID, Spectrum
+from ..data.bds import BDS
+from ..data.dsc import DSC
 from ..data.points import Points
 from ..fit.result import FitResult, FitResultCreator
 from ..lib.colors import Colors
@@ -51,11 +53,17 @@ class NMRReader:
             states = pickle.load(fp)
 
             datalist = OrderedDict()
-            _dtypes = {'pts': Points,  'fit': FitResult, 'fid': FID}
+            _dtypes = {'pts': Points,
+                       'fit': FitResult,
+                       'fid': FID,
+                       'bds': BDS,
+                       'dsc': DSC,
+                       'spectrum': Spectrum
+                       }
 
             for s in states['sets']:
                 set_id = s.pop('id')
-                dtype = _dtypes[s.pop('mode')]
+                dtype = _dtypes.get(s.pop('mode'), FID)
                 data = dtype.set_state(s.pop('data'))
                 datalist[set_id] = (data, s)
 

src/nmreval/lib/colors.py

@@ -247,6 +247,7 @@ class Tab10(BaseColor):
     TabChartreuse = TUColorsC.TUDa5c.value
     TabTurquoise = TUColorsA.TUDa2a.value
 
+
 class Tab20(BaseColor):
     TabBlue = (31, 119, 180)
     TabBlue2 = (174, 199, 232)

src/resources/Default.agr

@@ -64,7 +64,7 @@
 @map color 2 to (93, 133, 195), "TUDa1a"
 @map color 3 to (0, 156, 218), "TUDa2a"
 @map color 4 to (80, 182, 149), "TUDa3a"
-@map color 5 to (176, 204, 80), "TUDa4a"
+@map color 5 to (175, 204, 80), "TUDa4a"
 @map color 6 to (221, 223, 72), "TUDa5a"
 @map color 7 to (255, 224, 92), "TUDa6a"
 @map color 8 to (248, 186, 60), "TUDa7a"
@@ -78,9 +78,9 @@
 @map color 16 to (153, 192, 0), "TUDa4b"
 @map color 17 to (201, 212, 0), "TUDa5b"
 @map color 18 to (253, 202, 0), "TUDa6b"
-@map color 19 to (248, 163, 0), "TUDa7b"
+@map color 19 to (245, 163, 0), "TUDa7b"
 @map color 20 to (236, 101, 0), "TUDa8b"
-@map color 21 to (239, 0, 26), "TUDa9b"
+@map color 21 to (230, 0, 26), "TUDa9b"
 @map color 22 to (166, 0, 132), "TUDa10b"
 @map color 23 to (114, 16, 133), "TUDa11b"
 @map color 24 to (0, 78, 138), "TUDa1c"
@@ -102,7 +102,7 @@
 @map color 40 to (174, 142, 0), "TUDa6d"
 @map color 41 to (190, 111, 0), "TUDa7d"
 @map color 42 to (169, 73, 19), "TUDa8d"
-@map color 43 to (188, 28, 38), "TUDa9d"
+@map color 43 to (156, 28, 38), "TUDa9d"
 @map color 44 to (115, 32, 84), "TUDa10d"
 @map color 45 to (76, 34, 106), "TUDa11d"
 @map color 46 to (220, 220, 220), "TUDa0a"

src/resources/_ui/bdsdialog.ui

@@ -30,13 +30,16 @@
     <number>3</number>
    </property>
    <item row="1" column="0" rowspan="2">
-    <widget class="QListWidget" name="listWidget">
+    <widget class="QListWidgetSelect" name="listWidget">
      <property name="sizePolicy">
       <sizepolicy hsizetype="Expanding" vsizetype="MinimumExpanding">
        <horstretch>0</horstretch>
        <verstretch>0</verstretch>
       </sizepolicy>
      </property>
+     <property name="selectionMode">
+      <enum>QAbstractItemView::ExtendedSelection</enum>
+     </property>
     </widget>
    </item>
    <item row="1" column="1">
@@ -207,6 +210,13 @@
    </item>
   </layout>
  </widget>
+ <customwidgets>
+  <customwidget>
+   <class>QListWidgetSelect</class>
+   <extends>QListWidget</extends>
+   <header>..lib.listwidget</header>
+  </customwidget>
+ </customwidgets>
  <tabstops>
   <tabstop>freq_button</tabstop>
   <tabstop>temp_button</tabstop>

src/resources/_ui/fitresult.ui

@@ -6,36 +6,39 @@
    <rect>
     <x>0</x>
     <y>0</y>
-    <width>864</width>
+    <width>969</width>
-    <height>649</height>
+    <height>974</height>
    </rect>
   </property>
   <property name="windowTitle">
    <string>Fit results</string>
   </property>
   <layout class="QGridLayout" name="gridLayout">
-   <item row="0" column="0">
+   <item row="2" column="0" colspan="2">
-    <widget class="ElideComboBox" name="sets_comboBox">
+    <layout class="QHBoxLayout" name="horizontalLayout_2">
-     <property name="sizePolicy">
+     <property name="spacing">
-      <sizepolicy hsizetype="Maximum" vsizetype="Fixed">
+      <number>3</number>
-       <horstretch>0</horstretch>
-       <verstretch>0</verstretch>
-      </sizepolicy>
      </property>
-     <property name="maximumSize">
+     <item>
-      <size>
+      <widget class="QCheckBox" name="reject_fit_checkBox">
-       <width>400</width>
+       <property name="text">
-       <height>16777215</height>
+        <string>Reject this fit</string>
-      </size>
+       </property>
-     </property>
+      </widget>
-     <property name="baseSize">
+     </item>
-      <size>
+     <item>
-       <width>200</width>
+      <widget class="QCheckBox" name="del_prev_checkBox">
-       <height>0</height>
+       <property name="text">
-      </size>
+        <string>Delete previous fits</string>
-     </property>
+       </property>
-     <property name="sizeAdjustPolicy">
+      </widget>
-      <enum>QComboBox::AdjustToMinimumContentsLength</enum>
+     </item>
+    </layout>
+   </item>
+   <item row="3" column="0" colspan="2">
+    <widget class="Line" name="line">
+     <property name="orientation">
+      <enum>Qt::Horizontal</enum>
      </property>
     </widget>
    </item>
@@ -46,37 +49,6 @@
      </property>
     </widget>
    </item>
-   <item row="1" column="0">
-    <widget class="QTableWidget" name="param_tableWidget">
-     <property name="horizontalScrollBarPolicy">
-      <enum>Qt::ScrollBarAsNeeded</enum>
-     </property>
-     <property name="sizeAdjustPolicy">
-      <enum>QAbstractScrollArea::AdjustIgnored</enum>
-     </property>
-     <property name="editTriggers">
-      <set>QAbstractItemView::NoEditTriggers</set>
-     </property>
-     <property name="alternatingRowColors">
-      <bool>true</bool>
-     </property>
-     <property name="selectionMode">
-      <enum>QAbstractItemView::SingleSelection</enum>
-     </property>
-     <property name="selectionBehavior">
-      <enum>QAbstractItemView::SelectColumns</enum>
-     </property>
-     <property name="showGrid">
-      <bool>false</bool>
-     </property>
-     <property name="columnCount">
-      <number>0</number>
-     </property>
-     <attribute name="horizontalHeaderStretchLastSection">
-      <bool>false</bool>
-     </attribute>
-    </widget>
-   </item>
    <item row="5" column="0" colspan="2">
     <widget class="QGroupBox" name="groupBox">
      <property name="title">
@@ -223,35 +195,67 @@
      </layout>
     </widget>
    </item>
-   <item row="2" column="0">
+   <item row="1" column="0">
-    <layout class="QHBoxLayout" name="horizontalLayout_2">
+    <widget class="QTableWidget" name="param_tableWidget">
-     <property name="spacing">
+     <property name="sizePolicy">
-      <number>3</number>
+      <sizepolicy hsizetype="Preferred" vsizetype="Expanding">
+       <horstretch>0</horstretch>
+       <verstretch>0</verstretch>
+      </sizepolicy>
      </property>
-     <item>
+     <property name="horizontalScrollBarPolicy">
-      <widget class="QCheckBox" name="reject_fit_checkBox">
+      <enum>Qt::ScrollBarAsNeeded</enum>
-       <property name="text">
+     </property>
-        <string>Reject this fit</string>
+     <property name="sizeAdjustPolicy">
-       </property>
+      <enum>QAbstractScrollArea::AdjustIgnored</enum>
-      </widget>
+     </property>
-     </item>
+     <property name="editTriggers">
-     <item>
+      <set>QAbstractItemView::NoEditTriggers</set>
-      <widget class="QCheckBox" name="del_prev_checkBox">
+     </property>
-       <property name="text">
+     <property name="alternatingRowColors">
-        <string>Delete previous fits</string>
+      <bool>true</bool>
-       </property>
+     </property>
-      </widget>
+     <property name="selectionMode">
-     </item>
+      <enum>QAbstractItemView::NoSelection</enum>
-    </layout>
+     </property>
+     <property name="columnCount">
+      <number>1</number>
+     </property>
+     <attribute name="horizontalHeaderVisible">
+      <bool>false</bool>
+     </attribute>
+     <attribute name="horizontalHeaderStretchLastSection">
+      <bool>true</bool>
+     </attribute>
+     <column/>
+    </widget>
    </item>
-   <item row="3" column="0" colspan="2">
+   <item row="0" column="0">
-    <widget class="Line" name="line">
+    <widget class="ElideComboBox" name="sets_comboBox">
-     <property name="orientation">
+     <property name="sizePolicy">
-      <enum>Qt::Horizontal</enum>
+      <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="0" column="1" rowspan="3">
+   <item row="0" column="1" rowspan="2">
     <widget class="QTabWidget" name="stack">
      <property name="sizePolicy">
       <sizepolicy hsizetype="MinimumExpanding" vsizetype="Preferred">
@@ -262,7 +266,7 @@
      <property name="currentIndex">
       <number>0</number>
      </property>
-     <widget class="QWidget" name="stackPage1" native="true">
+     <widget class="QWidget" name="stackPage1">
       <attribute name="title">
        <string>Plot</string>
       </attribute>
@@ -307,7 +311,7 @@
        </item>
       </layout>
      </widget>
-     <widget class="QWidget" name="stackPage2" native="true">
+     <widget class="QWidget" name="stackPage2">
       <attribute name="title">
        <string>Statistics</string>
       </attribute>
@@ -349,7 +353,7 @@
        </item>
       </layout>
      </widget>
-     <widget class="QWidget" name="stackPage3" native="true">
+     <widget class="QWidget" name="stackPage3">
       <attribute name="title">
        <string>Correlations</string>
       </attribute>
@@ -415,16 +419,16 @@
   </layout>
  </widget>
  <customwidgets>
-  <customwidget>
-   <class>GraphicsLayoutWidget</class>
-   <extends>QGraphicsView</extends>
-   <header>pyqtgraph</header>
-  </customwidget>
   <customwidget>
    <class>ElideComboBox</class>
    <extends>QComboBox</extends>
    <header>..lib.forms</header>
   </customwidget>
+  <customwidget>
+   <class>GraphicsLayoutWidget</class>
+   <extends>QGraphicsView</extends>
+   <header>pyqtgraph</header>
+  </customwidget>
  </customwidgets>
  <resources/>
  <connections/>

src/resources/_ui/graph.ui

@@ -515,13 +515,16 @@
       <number>0</number>
      </property>
      <item row="1" column="1">
-      <widget class="QListWidget" name="listWidget">
+      <widget class="QListWidgetSelect" name="listWidget">
        <property name="sizePolicy">
         <sizepolicy hsizetype="Maximum" vsizetype="MinimumExpanding">
          <horstretch>0</horstretch>
          <verstretch>0</verstretch>
         </sizepolicy>
        </property>
+       <property name="selectionMode">
+        <enum>QAbstractItemView::ExtendedSelection</enum>
+       </property>
       </widget>
      </item>
      <item row="0" column="1">
@@ -554,6 +557,11 @@
    <extends>QGraphicsView</extends>
    <header>pyqtgraph</header>
   </customwidget>
+  <customwidget>
+   <class>QListWidgetSelect</class>
+   <extends>QListWidget</extends>
+   <header>..lib.listwidget</header>
+  </customwidget>
  </customwidgets>
  <tabstops>
   <tabstop>logx_button</tabstop>

src/resources/_ui/interpol_dialog.ui

@@ -141,7 +141,7 @@
     </widget>
    </item>
    <item row="1" column="0" colspan="2">
-    <widget class="QListWidget" name="listWidget">
+    <widget class="QListWidgetSelect" name="listWidget">
      <property name="sizePolicy">
       <sizepolicy hsizetype="MinimumExpanding" vsizetype="Expanding">
        <horstretch>0</horstretch>
@@ -151,6 +151,9 @@
      <property name="toolTip">
       <string>Select sets that shall be interpolated. No selection will create interpolations of all visible sets.</string>
      </property>
+     <property name="selectionMode">
+      <enum>QAbstractItemView::MultiSelection</enum>
+     </property>
     </widget>
    </item>
    <item row="7" column="0" colspan="2">
@@ -276,6 +279,13 @@
    </item>
   </layout>
  </widget>
+ <customwidgets>
+  <customwidget>
+   <class>QListWidgetSelect</class>
+   <extends>QListWidget</extends>
+   <header>..lib.listwidget</header>
+  </customwidget>
+ </customwidgets>
  <tabstops>
   <tabstop>listWidget</tabstop>
   <tabstop>ylog_checkBox</tabstop>