2024-06-24 15:59:33 +00:00
12 changed files with 180 additions and 102 deletions
--- a/src/gui_qt/_py/basewindow.py
+++ b/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
--- a/src/gui_qt/_py/interpol_dialog.py
+++ b/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)
--- a/src/gui_qt/data/container.py
+++ b/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({
+            'sort': self._data.sort,
            'cut': self._data.cut,
            'norm': self._data.normalize,
-                             'center': self.center})
+            '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([
+            ('Name', self.name),
            ('Value', str(self.value)),
-                                        ('Group', str(self.group))])
+            ('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 + 'x': (self.x, 'x values'),
            prefix + 'y': [self.y, 'y values'],
            prefix + 'y_err': (self.y_err, 'y error values'),
-                     prefix + 'value': (self.value, str(self.value))}
+            prefix + 'value': (self.value, str(self.value)),
+        }

        if len(self._fits) == 1:
            namespace.update({
--- a/src/gui_qt/data/valueeditwidget.py
+++ b/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}'
--- a/src/gui_qt/io/fcbatchreader.py
+++ b/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():
--- a/src/gui_qt/main/mainwindow.py
+++ b/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)
-        reader.add_graphs(self.management.graphs.list())
-        reader.data_read.connect(self.management.add_new_data)
-        reader.exec()
+        if self.fc_reader is None:
+            self.fc_reader = QFCReader(path=self.path, parent=self)
+            self.fc_reader.data_read.connect(self.management.add_new_data)
+        else:
+            self.fc_reader(path=self.path)
+        self.fc_reader.add_graphs(self.management.graphs.list())
+        self.fc_reader.exec()

-        self.path = reader.path
-
-        del reader
+        self.path = self.fc_reader.path

    @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)
-        dialog.set_data(gnames, self.current_graph_widget.id)
-        dialog.new_data.connect(self.management.interpolate_data)
-        dialog.show()
+        if self._interpol_dialog is None:
+            self._interpol_dialog = InterpolDialog(parent=self)
+            self._interpol_dialog.new_data.connect(self.management.interpolate_data)
+        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):
--- a/src/gui_qt/main/management.py
+++ b/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
-            self.apply('cut', xlim)
+            xlim, ylim = self.graphs[self.current_graph].ranges
+
+            if x is False:
+                xlim = (None, None)
+
+            if y is False:
+                ylim = (None, None)
+
+            self.apply('cut', (*xlim, *ylim))

    @QtCore.pyqtSlot()
    def unmask(self):
--- a/src/gui_qt/math/interpol.py
+++ b/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.setCheckState(QtCore.Qt.Checked)
+            item.setData(QtCore.Qt.ItemDataRole.UserRole, sid)
+            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:
-                use_data.append(item.data(QtCore.Qt.UserRole))
+            if item.checkState() == QtCore.Qt.CheckState.Checked:
+                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):
+        self._src_id = self.set_combobox.currentData(QtCore.Qt.ItemDataRole.UserRole)
+        self._dest_graph = self.dest_combobox.currentData(QtCore.Qt.ItemDataRole.UserRole)
+
+    @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:
-            super().accept()
+
+            if success and role == self.buttonBox.ButtonRole.AcceptRole:
+                self.close()
+
--- a/src/nmreval/data/points.py
+++ b/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:
-            high_lim:
+            x_low:  Lower limit
+            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:
-            low_lim = np.min(self._x)
+        if x_low is None:
+            x_low = np.min(self._x)-1

-        if high_lim is None:
-            high_lim = np.max(self._x)
+        if x_high is None:
+            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]
--- a/src/nmreval/models/basic.py
+++ b/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
--- a/src/resources/_ui/basewindow.ui
+++ b/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>
--- a/src/resources/_ui/interpol_dialog.ui
+++ b/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>
-  <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>
+ <connections/>
 </ui>