split data at given index

doc/source/_templates/autosummary/class_with_attributes.rst

@@ -4,27 +4,27 @@
 
 .. autoclass:: {{ objname }}
 
-   {% block methods %}
+   {%- block methods %}
    {% if methods %}
    .. rubric:: {{ _('Methods') }}
 
-   {% for item in methods %}
+   {%- for item in methods %}
    {% if not item.startswith('_') %}
    .. automethod:: {{ item }}
    {%- endif %}
    {%- endfor %}
-   {% endif %}
+   {%- endif %}
    {% endblock %}
 
-   {% block attributes %}
+   {%- block attributes %}
-   {% if attributes %}
+   {%- if attributes %}
    .. rubric:: {{ _('Attributes') }}
 
    {% for item in attributes %}
    .. autoattribute:: {{ item }}
    {%- endfor %}
    {% endif %}
-   {% endblock %}
+   {% endblock -%}
 
 .. include:: {{ fullname }}.examples
 

doc/source/api/distributions2/index.rst

@@ -1,29 +0,0 @@
-*********************************
-Distribution of correlation times
-*********************************
-
-List of all implemented distributions and the associated correlation functions, spectral densities, susceptibilies
-
-.. contents:: Table of Contents
-   :depth: 3
-   :local:
-   :backlinks: entry
-
-Cole-Cole
----------
-
-.. automodule:: nmreval.distributions.colecole
-   :members:
-
-
-Cole-Davidson
--------------
-
-.. automodule:: nmreval.distributions.coledavidson
-   :members:
-
-Havriliak-Negami
-----------------
-
-.. automodule:: nmreval.distributions.havriliaknegami
-   :members:

doc/source/api/models2/basic.rst

@@ -1,6 +0,0 @@
-************************
-``nmreval.models.basic``
-************************
-
-.. automodule:: nmreval.models.basic
-   :members:

doc/source/api/models2/index.rst

@@ -1,31 +0,0 @@
-**************
-Model function
-**************
-
-List of all implemented functions
-
-.. contents:: Table of Contents
-   :depth: 3
-   :local:
-   :backlinks: entry
-
-Basic functions
----------------
-
-.. currentmodule:: nmreval
-
-.. autosummary::
-   :toctree:
-
-   nmreval.models.basic
-
-
-
-
-NMR relaxation functions
-------------------------
-
-.. automodule:: nmreval.models.relaxation
-   :members:
-
-

doc/source/api/models2/nmreval.models.basic.rst

@@ -1,37 +0,0 @@
-nmreval.models.basic
-====================
-
-.. automodule:: nmreval.models.basic
-
-   
-   
-   
-
-   
-   
-   
-
-   
-   
-   .. rubric:: Classes
-
-   .. autosummary::
-   
-      Constant
-      ExpFunc
-      Linear
-      Log
-      MittagLeffler
-      Parabola
-      PowerLaw
-      PowerLawCross
-      Sine
-   
-   
-
-   
-   
-   
-
-
-

nmreval/data/points.py

@@ -510,7 +510,7 @@ class Points:
 
         return self
 
-    def cut(self, low_lim=None, high_lim=None):
+    def cut(self, low_lim: float = None, high_lim: float = None):
         """
         Cut
         Args:

nmreval/gui_qt/_py/basewindow.py

@@ -18,10 +18,10 @@ class Ui_BaseWindow(object):
         BaseWindow.setDockOptions(QtWidgets.QMainWindow.AllowTabbedDocks|QtWidgets.QMainWindow.AnimatedDocks|QtWidgets.QMainWindow.ForceTabbedDocks|QtWidgets.QMainWindow.VerticalTabs)
         self.centralwidget = QtWidgets.QWidget(BaseWindow)
         self.centralwidget.setObjectName("centralwidget")
-        self.verticalLayout = QtWidgets.QVBoxLayout(self.centralwidget)
+        self.horizontalLayout = QtWidgets.QHBoxLayout(self.centralwidget)
-        self.verticalLayout.setContentsMargins(3, 3, 3, 3)
+        self.horizontalLayout.setContentsMargins(3, 3, 3, 3)
-        self.verticalLayout.setSpacing(3)
+        self.horizontalLayout.setSpacing(3)
-        self.verticalLayout.setObjectName("verticalLayout")
+        self.horizontalLayout.setObjectName("horizontalLayout")
         self.splitter = QtWidgets.QSplitter(self.centralwidget)
         self.splitter.setOrientation(QtCore.Qt.Horizontal)
         self.splitter.setObjectName("splitter")
@@ -63,7 +63,7 @@ class Ui_BaseWindow(object):
         self.tabWidget.addTab(self.t1tauwidget, icon5, "")
         self.area = QtWidgets.QMdiArea(self.splitter)
         self.area.setObjectName("area")
-        self.verticalLayout.addWidget(self.splitter)
+        self.horizontalLayout.addWidget(self.splitter)
         BaseWindow.setCentralWidget(self.centralwidget)
         self.menubar = QtWidgets.QMenuBar(BaseWindow)
         self.menubar.setGeometry(QtCore.QRect(0, 0, 1388, 30))
@@ -503,11 +503,11 @@ class Ui_BaseWindow(object):
         self.menuBDS.setTitle(_translate("BaseWindow", "BDS"))
         self.menuSpectrum.setTitle(_translate("BaseWindow", "Spectrum"))
         self.toolBar.setWindowTitle(_translate("BaseWindow", "Main"))
-        self.toolbar_edit.setWindowTitle(_translate("BaseWindow", "Edit"))
+        self.toolbar_edit.setWindowTitle(_translate("BaseWindow", "Math"))
         self.toolBar_nmr.setWindowTitle(_translate("BaseWindow", "NMR"))
         self.toolBar_fit.setWindowTitle(_translate("BaseWindow", "Fit"))
         self.toolBar_spectrum.setWindowTitle(_translate("BaseWindow", "Spectrum"))
-        self.toolBar_data.setWindowTitle(_translate("BaseWindow", "toolBar_2"))
+        self.toolBar_data.setWindowTitle(_translate("BaseWindow", "Data"))
         self.action_close.setText(_translate("BaseWindow", "&Quit"))
         self.action_close.setShortcut(_translate("BaseWindow", "Ctrl+Q"))
         self.actionExportGraphic.setText(_translate("BaseWindow", "Export graphic..."))

nmreval/gui_qt/_py/valueeditor.py

@@ -18,12 +18,12 @@ class Ui_MaskDialog(object):
         self.verticalLayout.setContentsMargins(3, 3, 3, 3)
         self.verticalLayout.setSpacing(3)
         self.verticalLayout.setObjectName("verticalLayout")
-        self.comboBox = QtWidgets.QComboBox(MaskDialog)
+        self.graph_combobox = QtWidgets.QComboBox(MaskDialog)
-        self.comboBox.setObjectName("comboBox")
+        self.graph_combobox.setObjectName("graph_combobox")
-        self.verticalLayout.addWidget(self.comboBox)
+        self.verticalLayout.addWidget(self.graph_combobox)
-        self.comboBox_2 = QtWidgets.QComboBox(MaskDialog)
+        self.set_combobox = QtWidgets.QComboBox(MaskDialog)
-        self.comboBox_2.setObjectName("comboBox_2")
+        self.set_combobox.setObjectName("set_combobox")
-        self.verticalLayout.addWidget(self.comboBox_2)
+        self.verticalLayout.addWidget(self.set_combobox)
         self.tableView = QtWidgets.QTableView(MaskDialog)
         self.tableView.setSelectionBehavior(QtWidgets.QAbstractItemView.SelectRows)
         self.tableView.setObjectName("tableView")
@@ -51,22 +51,25 @@ class Ui_MaskDialog(object):
         self.gridLayout.setContentsMargins(-1, 0, -1, -1)
         self.gridLayout.setSpacing(3)
         self.gridLayout.setObjectName("gridLayout")
-        self.unmaskbutton = QtWidgets.QPushButton(MaskDialog)
-        self.unmaskbutton.setObjectName("unmaskbutton")
-        self.gridLayout.addWidget(self.unmaskbutton, 1, 0, 1, 1)
-        self.delete_button = QtWidgets.QPushButton(MaskDialog)
-        icon = QtGui.QIcon.fromTheme("list-remove")
-        self.delete_button.setIcon(icon)
-        self.delete_button.setObjectName("delete_button")
-        self.gridLayout.addWidget(self.delete_button, 0, 1, 1, 1)
         self.add_button = QtWidgets.QPushButton(MaskDialog)
         icon = QtGui.QIcon.fromTheme("list-add")
         self.add_button.setIcon(icon)
         self.add_button.setObjectName("add_button")
-        self.gridLayout.addWidget(self.add_button, 0, 0, 1, 1)
+        self.gridLayout.addWidget(self.add_button, 0, 0, 1, 2)
+        self.delete_button = QtWidgets.QPushButton(MaskDialog)
+        icon = QtGui.QIcon.fromTheme("list-remove")
+        self.delete_button.setIcon(icon)
+        self.delete_button.setObjectName("delete_button")
+        self.gridLayout.addWidget(self.delete_button, 0, 2, 1, 2)
+        self.split_button = QtWidgets.QPushButton(MaskDialog)
+        self.split_button.setObjectName("split_button")
+        self.gridLayout.addWidget(self.split_button, 0, 4, 1, 2)
         self.mask_button = QtWidgets.QPushButton(MaskDialog)
         self.mask_button.setObjectName("mask_button")
-        self.gridLayout.addWidget(self.mask_button, 1, 1, 1, 1)
+        self.gridLayout.addWidget(self.mask_button, 1, 0, 1, 3)
+        self.unmaskbutton = QtWidgets.QPushButton(MaskDialog)
+        self.unmaskbutton.setObjectName("unmaskbutton")
+        self.gridLayout.addWidget(self.unmaskbutton, 1, 3, 1, 3)
         self.verticalLayout.addLayout(self.gridLayout)
         self.label.setBuddy(self.spinBox)
 
@@ -78,8 +81,9 @@ class Ui_MaskDialog(object):
         MaskDialog.setWindowTitle(_translate("MaskDialog", "Form"))
         self.label.setText(_translate("MaskDialog", "Go to line:"))
         self.toolButton.setText(_translate("MaskDialog", "Go Go Power Rangers!"))
-        self.unmaskbutton.setText(_translate("MaskDialog", "Show all"))
-        self.delete_button.setText(_translate("MaskDialog", "Delete rows"))
         self.add_button.setText(_translate("MaskDialog", "Add row"))
+        self.delete_button.setText(_translate("MaskDialog", "Delete rows"))
+        self.split_button.setText(_translate("MaskDialog", "Split after selection"))
         self.mask_button.setToolTip(_translate("MaskDialog", "<html><head/><body><p>Masked rows are shown in green</p></body></html>"))
         self.mask_button.setText(_translate("MaskDialog", "Hide/Show selected"))
+        self.unmaskbutton.setText(_translate("MaskDialog", "Show all"))

nmreval/gui_qt/data/valueeditwidget.py

@@ -1,4 +1,6 @@
-from typing import Union, List
+from __future__ import annotations
+
+from typing import Any, List
 
 import numpy as np
 
@@ -13,6 +15,7 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
     itemDeleted = QtCore.pyqtSignal(str, list)
     itemAdded = QtCore.pyqtSignal(str)
     values_selected = QtCore.pyqtSignal(str, list, list)
+    split_signal = QtCore.pyqtSignal(str, int)
 
     def __init__(self, parent=None):
         super().__init__(parent=parent)
@@ -34,54 +37,54 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
         self.tableView.setContextMenuPolicy(QtCore.Qt.CustomContextMenu)
         self.tableView.customContextMenuRequested.connect(self.ctx)
 
-        self.comboBox.currentIndexChanged.connect(self._populate_sets)
+        self.graph_combobox.currentIndexChanged.connect(self._populate_sets)
-        self.comboBox_2.currentIndexChanged.connect(self._populate_table)
+        self.set_combobox.currentIndexChanged.connect(self._populate_table)
 
     def __call__(self, items: dict):
         self.items = items
 
-        self.comboBox.blockSignals(True)
+        self.graph_combobox.blockSignals(True)
-        self.comboBox.clear()
+        self.graph_combobox.clear()
         for k, v in items.items():
-            self.comboBox.addItem(k[1], userData=k[0])
+            self.graph_combobox.addItem(k[1], userData=k[0])
-        self.comboBox.blockSignals(False)
+        self.graph_combobox.blockSignals(False)
 
-        idx = self.comboBox.findData(self.graph_shown)
+        idx = self.graph_combobox.findData(self.graph_shown)
         if idx == -1:
             idx = 0
 
-        self.comboBox.setCurrentIndex(idx)
+        self.graph_combobox.setCurrentIndex(idx)
-        self.comboBox.currentIndexChanged.emit(idx)
+        self.graph_combobox.currentIndexChanged.emit(idx)
 
         return self
 
     @QtCore.pyqtSlot(int)
     def _populate_sets(self, idx: int):
         if idx == -1:
-            self.comboBox.setCurrentIndex(0)
+            self.graph_combobox.setCurrentIndex(0)
             return
 
-        self.comboBox_2.blockSignals(True)
+        self.set_combobox.blockSignals(True)
-        self.comboBox_2.clear()
+        self.set_combobox.clear()
-        self.graph_shown = self.comboBox.currentData()
+        self.graph_shown = self.graph_combobox.currentData()
 
         if self.items:
-            for sid, name in self.items[(self.comboBox.currentData(), self.comboBox.currentText())]:
+            for sid, name in self.items[(self.graph_combobox.currentData(), self.graph_combobox.currentText())]:
-                self.comboBox_2.addItem(name, userData=sid)
+                self.set_combobox.addItem(name, userData=sid)
-        self.comboBox_2.blockSignals(False)
+        self.set_combobox.blockSignals(False)
 
-        sidx = self.comboBox_2.findData(self.shown_set)
+        sidx = self.set_combobox.findData(self.shown_set)
         if sidx == -1:
             sidx = 0
 
-        self.comboBox_2.setCurrentIndex(sidx)
+        self.set_combobox.setCurrentIndex(sidx)
-        self.comboBox_2.currentIndexChanged.emit(sidx)
+        self.set_combobox.currentIndexChanged.emit(sidx)
 
     @QtCore.pyqtSlot(int)
     def _populate_table(self, idx):
         self.selection_model.clearSelection()
-        self.shown_set = self.comboBox_2.itemData(idx)
+        self.shown_set = self.set_combobox.itemData(idx)
-        self.requestData.emit(self.comboBox_2.itemData(idx))
+        self.requestData.emit(self.set_combobox.itemData(idx))
 
     def set_data(self, data: list, mask: np.ndarray):
         self.selection_model.clearSelection()
@@ -97,9 +100,8 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
         menu.addSeparator()
 
         hide_action = menu.addAction('Hide/Show')
-        menu.addSeparator()
         del_action = menu.addAction('Delete')
-        menu.addSeparator()
+        split_action = menu.addAction('Split after selection')
         cpc_action = menu.addAction('Copy to clipboard')
         action = menu.exec(self.tableView.viewport().mapToGlobal(pos))
 
@@ -109,6 +111,8 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
             self.delete_item()
         elif action == cpc_action:
             self.copy_selection()
+        elif action == split_action:
+            self.split()
 
     def keyPressEvent(self, evt):
         if evt.matches(QtGui.QKeySequence.Copy):
@@ -128,16 +132,21 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
 
         return table
 
+    @QtCore.pyqtSlot(name='on_split_button_clicked')
+    def split(self):
+        self.split_signal.emit(self.set_combobox.currentData(),
+                               self.selection_model.selectedRows()[-1].row()+1)
+
     @QtCore.pyqtSlot(name='on_mask_button_clicked')
     def mask_row(self):
         for r in self.selection_model.selectedRows():
             self.model.setData(r, not self.model.data(r, ValueModel.maskRole), ValueModel.maskRole)
-        self.maskSignal.emit(self.comboBox_2.currentData(), self.model.mask)
+        self.maskSignal.emit(self.set_combobox.currentData(), self.model.mask)
 
     @QtCore.pyqtSlot(name='on_unmaskbutton_clicked')
     def unmask(self):
         self.model.unmask()
-        self.maskSignal.emit(self.comboBox_2.currentData(), self.model.mask)
+        self.maskSignal.emit(self.set_combobox.currentData(), self.model.mask)
 
     @QtCore.pyqtSlot(name='on_delete_button_clicked')
     def delete_item(self):
@@ -147,7 +156,7 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
             success = self.model.removeRow(i)
 
         if success:
-            self.itemDeleted.emit(self.comboBox_2.currentData(), idx)
+            self.itemDeleted.emit(self.set_combobox.currentData(), idx)
             self.spinBox.setMaximum(self.spinBox.maximum()-len(idx))
 
     @QtCore.pyqtSlot(name='on_add_button_clicked')
@@ -155,18 +164,18 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
         success = self.model.addRows()
         if success:
             self.spinBox.setMaximum(self.spinBox.maximum()+1)
-            self.itemAdded.emit(self.comboBox_2.currentData())
+            self.itemAdded.emit(self.set_combobox.currentData())
 
     @QtCore.pyqtSlot(int, int, str)
     def update_items(self, col, row, val):
-        sid = self.comboBox_2.currentData()
+        sid = self.set_combobox.currentData()
         new_value = complex(val)
         new_value = new_value.real if new_value.imag == 0 else new_value
 
         self.itemChanged.emit(sid, (col, row), new_value)
 
     @QtCore.pyqtSlot(QtCore.QItemSelection, QtCore.QItemSelection)
-    def show_position(self, items_selected, items_deselected):
+    def show_position(self, *_):
         xvals = []
         yvals = []
         for idx in self.selection_model.selectedRows():
@@ -220,7 +229,7 @@ class ValueModel(QtCore.QAbstractTableModel):
         self.endResetModel()
         self.dataChanged.emit(self.index(0, 0), self.index(0, 1), [QtCore.Qt.DisplayRole])
 
-    def data(self, idx: QtCore.QModelIndex, role=QtCore.Qt.DisplayRole) -> object:
+    def data(self, idx: QtCore.QModelIndex, role=QtCore.Qt.DisplayRole) -> Any:
         if not idx.isValid():
             return
 
@@ -252,7 +261,7 @@ class ValueModel(QtCore.QAbstractTableModel):
         else:
             return
 
-    def setData(self, idx: QtCore.QModelIndex, value: Union[str, bool], role=QtCore.Qt.DisplayRole) -> object:
+    def setData(self, idx: QtCore.QModelIndex, value: str | bool, role=QtCore.Qt.DisplayRole) -> Any:
         col, row = idx.column(), idx.row()
 
         if role == ValueModel.maskRole:
@@ -280,7 +289,7 @@ class ValueModel(QtCore.QAbstractTableModel):
         else:
             return False
 
-    def headerData(self, section: int, orientation, role=QtCore.Qt.DisplayRole) -> object:
+    def headerData(self, section: int, orientation, role=QtCore.Qt.DisplayRole) -> Any:
         if role == QtCore.Qt.DisplayRole:
             if orientation == QtCore.Qt.Horizontal:
                 return self.headers[section]
@@ -303,7 +312,7 @@ class ValueModel(QtCore.QAbstractTableModel):
         self.rows_loaded += to_be_loaded
         self.endInsertRows()
 
-    def flags(self, idx: QtCore.QModelIndex) -> QtCore.Qt.ItemFlags:
+    def flags(self, idx: QtCore.QModelIndex) -> QtCore.Qt.ItemFlag:
         return QtCore.QAbstractTableModel.flags(self, idx) | QtCore.Qt.ItemIsEditable
 
     def removeRows(self, pos: int, rows: int, parent=None, *args, **kwargs) -> bool:

nmreval/gui_qt/main/mainwindow.py

@@ -193,6 +193,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.valuewidget.itemAdded.connect(self.management.append)
         self.valuewidget.maskSignal.connect(self.management.mask_value)
         self.valuewidget.values_selected.connect(self.plot_selected_values)
+        self.valuewidget.split_signal.connect(self.management.split_set)
 
         self.actionMaximize.triggered.connect(lambda: self.current_graph_widget.showMaximized())
         self.actionNext_window.triggered.connect(lambda: self.area.activateNextSubWindow())
@@ -308,6 +309,9 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         if graph == self.fit_dialog.connected_figure:
             self.fit_dialog.load(self.management.graphs.active(graph))
 
+        if self.valuewidget.isVisible():
+            self.valuewidget(self.management.graphs.tree())
+
     @QtCore.pyqtSlot(name='on_actionDelete_window_triggered')
     def delete_windows(self):
         self.management.delete_sets()
@@ -722,10 +726,6 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         for s in sets:
             self.datawidget.tree.move_sets(s, dest, src)
 
-    @QtCore.pyqtSlot(name='on_action_idx_cut_triggered')
-    def cut_with_idx(self):
-        print('schnippschnapp')
-
     @QtCore.pyqtSlot(str)
     def show_data_values(self, sid: str):
         if sid == '':

nmreval/gui_qt/main/management.py

@@ -1029,12 +1029,25 @@ class UpperManagement(QtCore.QObject):
         self.newData.emit([self.add(pts)], opts['graph'])
         self.sender().update_graphs(self.graphs.list())
 
+    @QtCore.pyqtSlot(str, list)
     def mask_value(self, idx: str, m: list):
         self.data[idx].mask = m
 
+    @QtCore.pyqtSlot(str, list)
     def remove_values(self, idx: str, m: list):
         self.data[idx].remove(m)
 
+    @QtCore.pyqtSlot(str, int)
+    def split_set(self, idx: str, row: int):
+        selected_data = self.data[idx]
+        popular_front_of_judea = selected_data.copy(full=True)
+
+        selected_data.remove(slice(row, None))
+        popular_front_of_judea.remove(slice(None, row))
+
+        new_id = self.add(popular_front_of_judea)
+        self.newData.emit([new_id], selected_data.graph)
+
     def set_values(self, idx: str, pos: tuple, value):
         self.data[idx].setvalues(pos, value)
 

nmreval/io/nmrreader.py

@@ -5,7 +5,7 @@ from typing import Tuple, Union
 from ..data.nmr import FID, Spectrum
 from ..data.points import Points
 from ..fit.result import FitResult, FitResultCreator
-from .read_old_nmr import _read_file_v1
+from .read_old_nmr import HAS_BSDDB3, _read_file_v1
 from ..lib.colors import Colors
 from ..lib.lines import LineStyle
 from ..lib.symbols import SymbolStyle
@@ -61,6 +61,9 @@ class NMRReader:
         return datalist, states['graphs']
 
     def _make_old(self, fname: str) -> dict:
+        if not HAS_BSDDB3:
+            raise IOError('Legacy .nmr cannot be read without bsddb3')
+
         datadic = _read_file_v1(fname)
         datalist = OrderedDict()
 

nmreval/io/read_old_nmr.py

@@ -1,3 +1,4 @@
+import warnings
 from copyreg import _inverted_registry, _extension_cache
 import sys
 from sys import maxsize
@@ -8,7 +9,12 @@ import _compat_pickle
 
 from pickle import *
 from pickle import _Unframer, bytes_types, _Stop, _getattribute
+try:
     import bsddb3
+    HAS_BSDDB3 = True
+except ImportError:
+    warnings.warn('bsdbb3 is not installed, reading legacy .nmr files is not possible.')
+    HAS_BSDDB3 = False
 
 
 """
@@ -24,7 +30,7 @@ returns the dicts instead. There are also pickled numpy arrays but they are unpr
 copied the Unpickler completely.
 
 It seems that bsddb3 will be changed to berkeleydb in the future (https://www.jcea.es/programacion/pybsddb.htm)
-so this might break eventually.
+so this will break in the future.
 """
 
 

nmreval/nmr/relaxation.py

@@ -358,7 +358,8 @@ class Relaxation:
             tau (array-like): Correlation times in s
             *specdens_args (optional): Additional parameter for spectral density.
                 If given this will replace previously set arguments during calculation
-            inverse (bool): Function returs relaxation time if True else relaxation rate. Default is `True`
+            inverse (bool): Function returs relaxation time if True else relaxation rate.
+                Default is `True`
             prefactor (float, optional): If given it is used as prefactor `C`
                 instead of previously set coupling prefactor.
 
@@ -382,9 +383,17 @@ class Relaxation:
         else:
             return rate
 
-    def t2_dipolar(self, omega: ArrayLike, tau: ArrayLike, *specdens_args: Any,
+    def t2_dipolar(
-                   inverse: bool = True, prefactor: float = None, omega_coup: ArrayLike = None,
+            self,
-                   gamma_coup: str = None, gamma_obs: str = None) -> np.ndarray | float:
+            omega: ArrayLike,
+            tau: ArrayLike,
+            *specdens_args: Any,
+            inverse: bool = True,
+            prefactor: float = None,
+            omega_coup: ArrayLike = None,
+            gamma_coup: str = None,
+            gamma_obs: str = None,
+    ) -> np.ndarray | float:
         r"""Calculate T2 under heteronuclear dipolar coupling.
 
         .. math::
@@ -439,8 +448,14 @@ class Relaxation:
         else:
             return rate
 
-    def t2_csa(self, omega: ArrayLike, tau: ArrayLike, *specdens_args: Any,
+    def t2_csa(
-               inverse: bool = True, prefactor: float = None) -> np.ndarray | float:
+            self,
+            omega: ArrayLike,
+            tau: ArrayLike,
+            *specdens_args: Any,
+            inverse: bool = True,
+            prefactor: float = None,
+    ) -> np.ndarray | float:
         r"""Calculate T1 under chemical shift anisotropy.
 
         .. math::
@@ -502,9 +517,16 @@ class RelaxationEvaluation(Relaxation):
         self.y = t1[sortidx]
         self.calculate_t1_min()
 
-    def get_increase(self, height: float = None, idx: int = 0, mode: str = None, omega: float = None,
+    def get_increase(
-                     dist_parameter: tuple | list = None, prefactor: tuple | list | float = None,
+            self,
-                     coupling_kwargs: dict = None):
+            height: float = None,
+            idx: int = 0,
+            mode: str = None,
+            omega: float = None,
+            dist_parameter: tuple | list = None,
+            prefactor: tuple | list | float = None,
+            coupling_kwargs: dict = None,
+    ) -> None:
         """
         Determine a single parameter from a T1 minimum.
         It replaces the previously set value.
@@ -639,8 +661,12 @@ class RelaxationEvaluation(Relaxation):
 
         return stretching, minimon
 
-    def calculate_t1_min(self, interpolate: int = None, trange: Tuple[float, float] = None, use_log: bool = False) -> \
+    def calculate_t1_min(
-            Tuple[Tuple[float, float], Tuple[np.ndarray, np.ndarray] | None]:
+            self,
+            interpolate: int = None,
+            trange: Tuple[float, float] = None,
+            use_log: bool = False,
+    ) -> Tuple[Tuple[float, float], Tuple[np.ndarray, np.ndarray] | None]:
         """
         Determine a minimum position for given T1 data
 
@@ -707,9 +733,16 @@ class RelaxationEvaluation(Relaxation):
 
         return t1_min, parabola
 
-    def correlation_from_t1(self, mode: str = 'raw', interpolate: bool = False, omega: float = None,
+    def correlation_from_t1(
-                            dist_parameter: list | tuple = None, prefactor: float = None,
+            self,
-                            coupling_param: list = None, coupling_kwargs: dict = None) -> Tuple[np.ndarray, dict]:
+            mode: str = 'raw',
+            interpolate: bool = False,
+            omega: float = None,
+            dist_parameter: list | tuple = None,
+            prefactor: float = None,
+            coupling_param: list = None,
+            coupling_kwargs: dict = None,
+    ) -> Tuple[np.ndarray, dict]:
         """
         Calculate correlation times from set T1 data.
         Optional arguments overwrite previousliy set parameter.
@@ -725,6 +758,7 @@ class RelaxationEvaluation(Relaxation):
             coupling_kwargs (dict, optional): Keyword arguments for coupling constant, ignored if `prefactor` is given.
 
         Returns:
+            Array of temperature and correlation times and a dictionary of used parameter during calculation.
 
         """
         if self.x is None:
@@ -820,13 +854,3 @@ class RelaxationEvaluation(Relaxation):
             opts['coupling'] = (self.coupling.name, coupling_param, coupling_kwargs)
 
         return np.c_[self.x, self.distribution.mean_value(correlation_times, *dist_parameter, mode=mode)], opts
-
-    def _create_minimum_file(self, filename):
-        x = np.geomspace(0.1, 1, num=10001)
-        with Path(filename).open('w') as f:
-            f.write('# broadening\tT1_min/min_Debye\n')
-            for i, a in enumerate(np.geomspace(0.1, 10, num=10000)):
-                alpha = a
-                t1_i = self.t1_bpp(1, x, alpha)
-                f.write(f'{alpha}\t{min(t1_i) / 0.701667864144}\n')
-                f.flush()

resources/_ui/basewindow.ui

@@ -21,7 +21,7 @@
    <set>QMainWindow::AllowTabbedDocks|QMainWindow::AnimatedDocks|QMainWindow::ForceTabbedDocks|QMainWindow::VerticalTabs</set>
   </property>
   <widget class="QWidget" name="centralwidget">
-   <layout class="QVBoxLayout" name="verticalLayout">
+   <layout class="QHBoxLayout" name="horizontalLayout">
     <property name="spacing">
      <number>3</number>
     </property>
@@ -365,7 +365,7 @@
     </sizepolicy>
    </property>
    <property name="windowTitle">
-    <string>Edit</string>
+    <string>Math</string>
    </property>
    <property name="iconSize">
     <size>
@@ -469,7 +469,7 @@
     </sizepolicy>
    </property>
    <property name="windowTitle">
-    <string>toolBar_2</string>
+    <string>Data</string>
    </property>
    <property name="iconSize">
     <size>

resources/_ui/valueeditor.ui

@@ -30,10 +30,10 @@
     <number>3</number>
    </property>
    <item>
-    <widget class="QComboBox" name="comboBox"/>
+    <widget class="QComboBox" name="graph_combobox"/>
    </item>
    <item>
-    <widget class="QComboBox" name="comboBox_2"/>
+    <widget class="QComboBox" name="set_combobox"/>
    </item>
    <item>
     <widget class="QTableView" name="tableView">
@@ -103,25 +103,7 @@
      <property name="spacing">
       <number>3</number>
      </property>
-     <item row="1" column="0">
+     <item row="0" column="0" colspan="2">
-      <widget class="QPushButton" name="unmaskbutton">
-       <property name="text">
-        <string>Show all</string>
-       </property>
-      </widget>
-     </item>
-     <item row="0" column="1">
-      <widget class="QPushButton" name="delete_button">
-       <property name="text">
-        <string>Delete rows</string>
-       </property>
-       <property name="icon">
-        <iconset theme="list-remove">
-         <normaloff>../../../auswerteprogramm/auswerten/ui</normaloff>../../../auswerteprogramm/auswerten/ui</iconset>
-       </property>
-      </widget>
-     </item>
-     <item row="0" column="0">
       <widget class="QPushButton" name="add_button">
        <property name="text">
         <string>Add row</string>
@@ -132,7 +114,25 @@
        </property>
       </widget>
      </item>
-     <item row="1" column="1">
+     <item row="0" column="2" colspan="2">
+      <widget class="QPushButton" name="delete_button">
+       <property name="text">
+        <string>Delete rows</string>
+       </property>
+       <property name="icon">
+        <iconset theme="list-remove">
+         <normaloff>../../../auswerteprogramm/auswerten/ui</normaloff>../../../auswerteprogramm/auswerten/ui</iconset>
+       </property>
+      </widget>
+     </item>
+     <item row="0" column="4" colspan="2">
+      <widget class="QPushButton" name="split_button">
+       <property name="text">
+        <string>Split after selection</string>
+       </property>
+      </widget>
+     </item>
+     <item row="1" column="0" colspan="3">
       <widget class="QPushButton" name="mask_button">
        <property name="toolTip">
         <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Masked rows are shown in green&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
@@ -142,6 +142,13 @@
        </property>
       </widget>
      </item>
+     <item row="1" column="3" colspan="3">
+      <widget class="QPushButton" name="unmaskbutton">
+       <property name="text">
+        <string>Show all</string>
+       </property>
+      </widget>
+     </item>
     </layout>
    </item>
   </layout>