dev (#275)

closes issues #267 #274, #255, #256

Co-authored-by: Dominik Demuth <dominik.demuth@physik.tu-darmstadt.de>
Reviewed-on: #275

src/gui_qt/_py/basewindow.py

@@ -1,6 +1,6 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'src/resources/_ui/basewindow.ui'
+# Form implementation generated from reading ui file './nmreval/src/resources/_ui/basewindow.ui'
 #
 # Created by: PyQt5 UI code generator 5.15.10
 #
@@ -87,6 +87,8 @@ class Ui_BaseWindow(object):
         self.menuSave.setObjectName("menuSave")
         self.menuData = QtWidgets.QMenu(self.menubar)
         self.menuData.setObjectName("menuData")
+        self.menuCut_to_visible_range = QtWidgets.QMenu(self.menuData)
+        self.menuCut_to_visible_range.setObjectName("menuCut_to_visible_range")
         self.menuHelp = QtWidgets.QMenu(self.menubar)
         self.menuHelp.setObjectName("menuHelp")
         self.menuExtra = QtWidgets.QMenu(self.menubar)
@@ -304,8 +306,6 @@ class Ui_BaseWindow(object):
         self.actionDerivation.setObjectName("actionDerivation")
         self.actionIntegration = QtWidgets.QAction(BaseWindow)
         self.actionIntegration.setObjectName("actionIntegration")
-        self.action_cut = QtWidgets.QAction(BaseWindow)
-        self.action_cut.setObjectName("action_cut")
         self.actionMove_between_plots = QtWidgets.QAction(BaseWindow)
         self.actionMove_between_plots.setObjectName("actionMove_between_plots")
         self.actionBaseline = QtWidgets.QAction(BaseWindow)
@@ -368,6 +368,10 @@ class Ui_BaseWindow(object):
         self.actionExclude_region = QtWidgets.QAction(BaseWindow)
         self.actionExclude_region.setCheckable(True)
         self.actionExclude_region.setObjectName("actionExclude_region")
+        self.action_cut_xaxis = QtWidgets.QAction(BaseWindow)
+        self.action_cut_xaxis.setObjectName("action_cut_xaxis")
+        self.action_cut_yaxis = QtWidgets.QAction(BaseWindow)
+        self.action_cut_yaxis.setObjectName("action_cut_yaxis")
         self.menuSave.addAction(self.actionSave)
         self.menuSave.addAction(self.actionExportGraphic)
         self.menuSave.addAction(self.action_save_fit_parameter)
@@ -380,6 +384,9 @@ class Ui_BaseWindow(object):
         self.menuFile.addSeparator()
         self.menuFile.addAction(self.action_close)
         self.menuFile.addSeparator()
+        self.menuCut_to_visible_range.addSeparator()
+        self.menuCut_to_visible_range.addAction(self.action_cut_xaxis)
+        self.menuCut_to_visible_range.addAction(self.action_cut_yaxis)
         self.menuData.addAction(self.action_new_set)
         self.menuData.addAction(self.action_delete_sets)
         self.menuData.addAction(self.actionMove_between_plots)
@@ -389,7 +396,7 @@ class Ui_BaseWindow(object):
         self.menuData.addAction(self.action_sort_pts)
         self.menuData.addAction(self.actionSkip_points)
         self.menuData.addSeparator()
-        self.menuData.addAction(self.action_cut)
+        self.menuData.addAction(self.menuCut_to_visible_range.menuAction())
         self.menuData.addSeparator()
         self.menuData.addAction(self.actionChange_datatypes)
         self.menuHelp.addAction(self.actionShow_error_log)
@@ -515,6 +522,7 @@ class Ui_BaseWindow(object):
         self.menuFile.setTitle(_translate("BaseWindow", "&File"))
         self.menuSave.setTitle(_translate("BaseWindow", "&Save..."))
         self.menuData.setTitle(_translate("BaseWindow", "&Data"))
+        self.menuCut_to_visible_range.setTitle(_translate("BaseWindow", "Cut to visible range"))
         self.menuHelp.setTitle(_translate("BaseWindow", "&Help"))
         self.menuExtra.setTitle(_translate("BaseWindow", "Math"))
         self.menuNormalize.setTitle(_translate("BaseWindow", "&Normalize"))
@@ -608,7 +616,6 @@ class Ui_BaseWindow(object):
         self.actionIntegrate.setText(_translate("BaseWindow", "Integrate"))
         self.actionDerivation.setText(_translate("BaseWindow", "Differentiation..."))
         self.actionIntegration.setText(_translate("BaseWindow", "Integration..."))
-        self.action_cut.setText(_translate("BaseWindow", "Cut to visible range"))
         self.actionMove_between_plots.setText(_translate("BaseWindow", "Move sets..."))
         self.actionBaseline.setText(_translate("BaseWindow", "Baseline..."))
         self.actionCalculateT1.setText(_translate("BaseWindow", "Calculate relaxation..."))
@@ -636,6 +643,10 @@ class Ui_BaseWindow(object):
         self.actionBinning.setText(_translate("BaseWindow", "Binning..."))
         self.actionTNMH.setText(_translate("BaseWindow", "TNMH..."))
         self.actionExclude_region.setText(_translate("BaseWindow", "Exclude region"))
+        self.action_cut_xaxis.setText(_translate("BaseWindow", "x axis"))
+        self.action_cut_xaxis.setToolTip(_translate("BaseWindow", "Remove data points outside visible x range."))
+        self.action_cut_yaxis.setText(_translate("BaseWindow", "y axis"))
+        self.action_cut_yaxis.setToolTip(_translate("BaseWindow", "Remove data points outside visible y range. Uses real part of points."))
 from ..data.datawidget.datawidget import DataWidget
 from ..data.integral_widget import IntegralWidget
 from ..data.point_select import PointSelectWidget

src/gui_qt/_py/interpol_dialog.py

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

src/gui_qt/data/container.py

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

src/gui_qt/data/valueeditwidget.py

@@ -385,6 +385,6 @@ class ValueModel(QtCore.QAbstractTableModel):
     @staticmethod
     def as_string(value) -> str:
         if isinstance(value, complex):
-            return f'{value.real:.8g}{value.imag:+.8g}j'
+            return f'{value.real:.13g}{value.imag:+.13g}j'
         else:
-            return f'{value:.8g}'
+            return f'{value:.13g}'

src/gui_qt/io/fcbatchreader.py

@@ -28,6 +28,12 @@ class QFCReader(QtWidgets.QDialog, Ui_FCEval_dialog):
 
         self.listWidget.installEventFilter(self)
 
+    def __call__(self, path=None):
+        if path is None:
+            path = pathlib.Path().home()
+        self.path = path
+        self.listWidget.clear()
+
     def eventFilter(self, src: QtCore.QObject, evt: QtCore.QEvent) -> bool:
         # intercept key press in listwidget to allow deletion with Del
         if evt.type() == QtCore.QEvent.Type.KeyPress:
@@ -82,6 +88,7 @@ class QFCReader(QtWidgets.QDialog, Ui_FCEval_dialog):
 
     def accept(self):
         items = [self.listWidget.item(i).text() for i in range(self.listWidget.count())]
+        print(items)
         if items:
             with busy_cursor():
                 self.read(items)
@@ -116,6 +123,7 @@ class QFCReader(QtWidgets.QDialog, Ui_FCEval_dialog):
 
         ret_vals = []
         ret_vals.extend(fc_eval.get_parameter(path=self.label.text(), kind='temp', parameter=save_variables))
+        print(ret_vals)
 
         grp = ''
         if not self.graph_checkbox.isChecked():

src/gui_qt/main/mainwindow.py

@@ -62,6 +62,8 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.fitresult_dialog = None
         self.eval = None
         self.editor = None
+        self._interpol_dialog = None
+        self.fc_reader = None
 
         self.logtext = QTextHandler(self)
         logger.addHandler(self.logtext)
@@ -233,7 +235,8 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.action_norm_first.triggered.connect(lambda: self.management.apply('norm', ('first',)))
         self.action_norm_last.triggered.connect(lambda: self.management.apply('norm', ('last',)))
         self.action_norm_area.triggered.connect(lambda: self.management.apply('norm', ('area',)))
-        self.action_cut.triggered.connect(lambda: self.management.cut())
+        self.action_cut_xaxis.triggered.connect(lambda: self.management.cut(True, False))
+        self.action_cut_yaxis.triggered.connect(lambda: self.management.cut(False, True))
 
         self.actionConcatenate_sets.triggered.connect(lambda: self.management.cat())
 
@@ -264,14 +267,15 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
     @QtCore.pyqtSlot(name='on_actionOpen_FC_triggered')
     def read_fc(self):
-        reader = QFCReader(path=self.path, parent=self)
+        if self.fc_reader is None:
-        reader.add_graphs(self.management.graphs.list())
+            self.fc_reader = QFCReader(path=self.path, parent=self)
-        reader.data_read.connect(self.management.add_new_data)
+            self.fc_reader.data_read.connect(self.management.add_new_data)
-        reader.exec()
+        else:
+            self.fc_reader(path=self.path)
+        self.fc_reader.add_graphs(self.management.graphs.list())
+        self.fc_reader.exec()
 
-        self.path = reader.path
+        self.path = self.fc_reader.path
-
-        del reader
 
     @QtCore.pyqtSlot(name='on_actionPrint_triggered')
     def print(self):
@@ -701,10 +705,13 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             return
 
         gnames = self.management.graphs.tree()
-        dialog = InterpolDialog(parent=self)
+        if self._interpol_dialog is None:
-        dialog.set_data(gnames, self.current_graph_widget.id)
+            self._interpol_dialog = InterpolDialog(parent=self)
-        dialog.new_data.connect(self.management.interpolate_data)
+            self._interpol_dialog.new_data.connect(self.management.interpolate_data)
-        dialog.show()
+        else:
+            self._interpol_dialog()
+        self._interpol_dialog.set_data(gnames, self.current_graph_widget.id)
+        self._interpol_dialog.show()
 
     @QtCore.pyqtSlot(name='on_action_calc_triggered')
     def open_eval_dialog(self):

src/gui_qt/main/management.py

@@ -450,10 +450,17 @@ class UpperManagement(QtCore.QObject):
             self.undostack.push(single_undo)
         self.undostack.endMacro()
 
-    def cut(self):
+    def cut(self, x: bool = False, y: bool = False) -> None:
         if self.current_graph:
-            xlim, _ = self.graphs[self.current_graph].ranges
+            xlim, ylim = self.graphs[self.current_graph].ranges
-            self.apply('cut', xlim)
+
+            if x is False:
+                xlim = (None, None)
+
+            if y is False:
+                ylim = (None, None)
+
+            self.apply('cut', (*xlim, *ylim))
 
     @QtCore.pyqtSlot()
     def unmask(self):

src/gui_qt/math/interpol.py

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

src/nmreval/data/points.py

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

src/nmreval/models/basic.py

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

src/resources/_ui/basewindow.ui

@@ -172,6 +172,14 @@
     <property name="title">
      <string>&amp;Data</string>
     </property>
+    <widget class="QMenu" name="menuCut_to_visible_range">
+     <property name="title">
+      <string>Cut to visible range</string>
+     </property>
+     <addaction name="separator"/>
+     <addaction name="action_cut_xaxis"/>
+     <addaction name="action_cut_yaxis"/>
+    </widget>
     <addaction name="action_new_set"/>
     <addaction name="action_delete_sets"/>
     <addaction name="actionMove_between_plots"/>
@@ -181,7 +189,7 @@
     <addaction name="action_sort_pts"/>
     <addaction name="actionSkip_points"/>
     <addaction name="separator"/>
-    <addaction name="action_cut"/>
+    <addaction name="menuCut_to_visible_range"/>
     <addaction name="separator"/>
     <addaction name="actionChange_datatypes"/>
    </widget>
@@ -862,11 +870,6 @@
     <string>Integration...</string>
    </property>
   </action>
-  <action name="action_cut">
-   <property name="text">
-    <string>Cut to visible range</string>
-   </property>
-  </action>
   <action name="actionMove_between_plots">
    <property name="text">
     <string>Move sets...</string>
@@ -1030,6 +1033,22 @@
     <string>Exclude region</string>
    </property>
   </action>
+  <action name="action_cut_xaxis">
+   <property name="text">
+    <string>x axis</string>
+   </property>
+   <property name="toolTip">
+    <string>Remove data points outside visible x range.</string>
+   </property>
+  </action>
+  <action name="action_cut_yaxis">
+   <property name="text">
+    <string>y axis</string>
+   </property>
+   <property name="toolTip">
+    <string>Remove data points outside visible y range. Uses real part of points.</string>
+   </property>
+  </action>
  </widget>
  <customwidgets>
   <customwidget>

src/resources/_ui/interpol_dialog.ui

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