wrong addition to parameter length in iterator (#278)

fixes #277

Reviewed-on: #278

.gitea/ISSUE_TEMPLATE/BUG_TEMPLATE.yml

@@ -0,0 +1,51 @@
+name: 🐞 Bug Report
+description: File a bug/issue
+title: "[BUG] <title>"
+labels: ["Kind/Bug"]
+assignees: 
+  - dominik
+body:
+  - type: textarea
+    attributes:
+      label: Current behavior
+      description: A concise description of what you're experiencing.
+    validations:
+      required: true
+  - type: input
+    attributes:
+      label: Version
+      description: For which version have you observed this behavior?
+      placeholder: You find the program version in "Help/About"
+    validations:
+      required: false
+  - type: textarea
+    attributes:
+      label: Expected behavior
+      description: A concise description of what you expected to happen.
+    validations:
+      required: false
+  - type: textarea
+    attributes:
+      label: Steps to reproduce
+      description: If possible, describe steps to reproduce the behavior.
+      placeholder: |
+        1. Pressed button '...'
+        2. See error...
+        3. Infinite sadness 😞
+    validations:
+      required: false
+  - type: textarea
+    attributes:
+      label:  Log messages
+      description: |
+        Please copy and paste any relevant log output.
+      render: shell
+    validations:
+      required: false
+  - type: textarea
+    attributes:
+      label: Anything else?
+      description: |
+        Everything else that could provide more context about the issue, e.g. screenshots.
+    validations:
+      required: false

.gitea/ISSUE_TEMPLATE/FEATURE_TEMPLATE.yml

@@ -0,0 +1,26 @@
+name: 🙂 Feature Request
+about: Request a new feature or feature improvement
+title: "[Feature]: <title>"
+labels: ["Kind/Feature", "Kind/Enhancement"]
+assignees:
+  - dominik
+body:
+  - type: textarea
+    attributes:
+      label: Proposed Behavior
+      description: A concise description of what you want to happen.
+    validations:
+      required: true
+  - type: textarea
+    attributes:
+      label: Possible benefits
+      description: A concise description of why this is an benefit for users.
+    validations:
+      required: false
+  - type: textarea
+    attributes:
+      label: Anything else?
+      description: |
+        Everything else that could provide more context about the issue, e.g. screenshots.
+    validations:
+      required: false

.gitea/ISSUE_TEMPLATE/config.yaml

@@ -0,0 +1,5 @@
+blank_issues_enabled: false
+contact_links:
+  - name: Mystery
+    url: https://c.xkcd.com/random/comic/
+    about: What is behind door number 3?

.gitea/workflows/build-appimage.yaml

@@ -0,0 +1,38 @@
+name: Build AppImage
+run-name: ${{ gitea.actor }} is building THE AppImage 🚀   # a lot of excitement for this build
+on:
+  push:
+    branches:
+      - master
+
+jobs:
+  Explore-Gitea-Actions:
+    runs-on: bookworm
+    steps:
+      - name: Check out repository code
+        uses: actions/checkout@v3
+      - run: |
+          apt-get -y update
+          apt-get -y install python3-yaml python3-requests
+      - name: Declare some variables
+        shell: bash
+        run: |
+          echo "SHA_SHORT=$(git rev-parse --short HEAD)" >> $GITHUB_ENV
+          echo "YEAR=$(date +%Y)" >> $GITHUB_ENV
+      - name: Build AppImage
+        run: |
+          echo $GO_PIPELINE_LABEL
+          eval $(gpg-agent --daemon --allow-preset-passphrase --default-cache-ttl 1 --max-cache-ttl 7200)
+          /usr/lib/gnupg/gpg-preset-passphrase --preset --passphrase ${GPG_PASSPHRASE} ${GPG_KEYGRIP}
+          ./tools/update_version.py
+          ./tools/build.sh
+        env:
+          GPG_KEYGRIP: ${{ vars.GPG_KEYGRIP }}
+          GPG_PASSPHRASE: ${{ secrets.GPG_PASSPHRASE }}
+          GO_PIPELINE_LABEL: ${{ env.YEAR }}.${{ gitea.run_number }}_${{ env.SHA_SHORT }}
+      - name: Upload AppImage
+        run: ./tools/upload_gitea.sh
+        env:
+          GO_PIPELINE_LABEL: ${{ env.YEAR }}.${{ gitea.run_number }}_${{ env.SHA_SHORT }}
+          UPLOAD_TOKEN: ${{ secrets.UPLOAD_TOKEN }}
+          UPLOAD_USER: ${{ vars.UPLOAD_USER }}

.gitignore

@@ -5,3 +5,4 @@ AppDir
 NMReval*.zsync
 .idea
 *.zs-old
+docs

AppImageBuilder.yml

@@ -12,7 +12,9 @@ script:
   # Copy the python application code into the AppDir
   - cp bin/evaluate.py  $TARGET_APPDIR/usr/bin/
   - cp -r src/*  $TARGET_APPDIR/usr/src/
-  - cp src/pkm.vogel.nmreval.desktop $TARGET_APPDIR/usr/share/applications
+  - cp src/resources/pkm.vogel.nmreval.desktop $TARGET_APPDIR/usr/share/applications
+  # set current date as version info
+  - sed -i "s/CURRENT_DATE/$(date +'%Y-%m-%d')/" $TARGET_APPDIR/usr/src/nmreval/version.py
 
 
 AppDir:
@@ -30,35 +32,50 @@ AppDir:
     arch: amd64
     allow_unauthenticated: true
     sources:
-      - sourceline: 'deb [arch=amd64] http://mirror.infra.pkm/ bullseye main contrib non-free'
+      - sourceline: 'deb [arch=amd64] http://ftp.uni-mainz.de/debian bullseye main contrib non-free'
 
     include:
       # for /usr/bin/env
-      - coreutils
-      - dash
-      - zsync
-      - hicolor-icon-theme
+#      - coreutils
+#      - dash
+#      - zsync
+#      - hicolor-icon-theme
       - libatlas3-base
-      - python3.9-minimal
+      - gnuplot-nox
+      - python3-minimal
       - python3-numpy
       - python3-scipy
-      # - python3-matplotlib
-      # - python-matplotlib-data
       - python3-bsddb3
       - python3-h5py
       - python3-pyqt5
       - python3-pyqtgraph
-      - python3-requests
-      - python3-urllib3
-      # - python3-tk
     exclude:
+      # lots of qt stuff we do not use
+      - libqt5designer5
+      - libqt5help5
+      - libqt5network5
+      - libqt5sql5
+      - libqt5test5
+      - libqt5xml5
+      - qtbase5-dev-tools
+      - pyqt5-dev-tools
       - libavahi-client3
       - libavahi-common-data
       - libavahi-common3
-  after_bundle: |
-    echo "MONSTER SED FOLLOWING...(uncomment if needed for mpl-data)"
-    #sed -i s,\'/usr/share/matplotlib/mpl-data\',"f\"\{os.environ.get\('APPDIR'\,'/'\)\}/usr/share/matplotlib/mpl-data\"", ${TARGET_APPDIR}/usr/lib/python3/dist-packages/matplotlib/__init__.py
+      - libwacom2
+      - libwacom-common
+
+  files:
+    exclude:
+      - usr/share/man
+      - usr/share/doc/*/README.*
+      - usr/share/doc/*/changelog.*
+      - usr/share/doc/*/NEWS.*
+      - usr/share/doc/*/TODO.*
   runtime:
+    # if needed, apparently replaces hardcoded location with APPDIR location
+    # path_mappings:
+    #   - /usr/share/matplotlib/mpl-data:$APPDIR/usr/share/matplotlib/mpl-data
     version: "continuous"
     env:
       PATH: '${APPDIR}/usr/bin:${PATH}'
@@ -87,6 +104,6 @@ AppDir:
       command: ./AppRun
 
 AppImage:
-  update-information: 'zsync|https://gitea.pkm.physik.tu-darmstadt.de/api/packages/IPKM-Public/generic/NMReval/latest/NMReval-latest-x86_64.Appimage.zsync'
+  update-information: 'zsync|https://gitea.pkm.physik.tu-darmstadt.de/api/packages/IPKM/generic/NMReval/latest/NMReval-latest-x86_64.Appimage.zsync'
   sign-key: 976AC9D78688B628B00D4944D319B98C2D6CE5D3
   arch: x86_64

LICENSE

@@ -0,0 +1,13 @@
+BSD 3-Clause License
+
+Copyright (c) 2023 Dominik Demuth. 
+
+Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met:
+
+1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer.
+
+2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution.
+
+3. Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

Makefile

@@ -5,31 +5,37 @@ PYUIC = pyuic5
 PYRCC = pyrcc5
 
 #Directory with ui files
-RESOURCE_DIR = resources/_ui
+RESOURCE_DIR = src/resources/_ui
 
 #Directory for compiled resources
-COMPILED_DIR = nmreval/gui_qt/_py
+PYQT_DIR = src/gui_qt/_py
 
 #UI files to compile, uses every *.ui found in RESOURCE_DIR
 UI_FILES = $(foreach dir, $(RESOURCE_DIR), $(notdir $(wildcard $(dir)/*.ui)))
-COMPILED_UI = $(UI_FILES:%.ui=$(COMPILED_DIR)/%.py)
+PYQT_UI = $(UI_FILES:%.ui=$(PYQT_DIR)/%.py)
 
 SVG_FILES = $(foreach dir, $(RCC_DIR), $(notdir $(wildcard $(dir)/*.svg)))
 PNG_FILES = $(SVG_FILES:%.svg=$(RCC_DIR)/%.png)
 
-all : ui
- 
-ui : $(COMPILED_UI)
+CC = gcc
+CFLAGS = -O2 -fPIC
+LDFLAGS = -shared
 
-rcc:  $(PNG_FILES)
+C_DIR = src/nmreval/clib
+
+all : ui compile
+
+ui : $(PYQT_UI)
+
+rcc : $(PNG_FILES)
+
+# only one C file at the moment
+compile : $(C_DIR)/integrate.c
+	$(CC) $(LDFLAGS) $(CFLAGS) -o $(C_DIR)/integrate.so $<
 
- 
 $(COMPILED_DIR)/%.py : $(RESOURCE_DIR)/%.ui
 	$(PYUIC) $< -o $@
-# 	replace import of ressource to correct path
-#	@sed -i s/images_rc/nmrevalqt.$(COMPILED_DIR).images_rc/g $@
-#	@sed -i /images_rc/d $@
-	
+
 $(RCC_DIR)/%.png : $(RCC_DIR)/%.svg
 	convert -background none $< $@
 	$(PYRCC) $(RCC_DIR)/images.qrc -o $(COMPILED_DIR)/images_rc.py

bin/evaluate.py

@@ -2,6 +2,7 @@
 
 import sys
 import pathlib
+import os
 sys.path.append(str(pathlib.Path(__file__).absolute().parent.parent / 'src'))
 
 from nmreval.configs import check_for_config
@@ -16,12 +17,45 @@ from nmreval.lib.logger import handle_exception
 sys.excepthook = handle_exception
 
 from gui_qt import App
+from gui_qt.Qt import QtCore
 
-app = App(['Team Rocket FTW!'])
+app = App(['NMReval'])
 
 from gui_qt.main.mainwindow import NMRMainWindow
+from gui_qt.lib.backup import BackupManager
+
+
+def do_autosave():
+    # autosave and update timestamp in db
+    success = mplQt.autosave()
+    if success:
+        backuping.update_last_save()
+
+# autosave stuff: keep track of instance and their backup files
+backuping = BackupManager()
+
+# look for autosaves in DB without running programs
+files = backuping.search_unsaved()
+
+# tell everyone what autosave files belongs to this process
+pid = os.getpid()
+bck_name = backuping.create_entry(pid)
+mplQt = NMRMainWindow(bck_file=bck_name)
+
+# one manual autosave to create the file
+do_autosave()
+
+# load all selected autosaves to program
+for f in files:
+    mplQt.management.load_files(f)
+    f.unlink()
+
+timer = QtCore.QTimer()
+timer.timeout.connect(do_autosave)
+timer.start(3 * 60 * 1000)
+
+app.aboutToQuit.connect(backuping.close)
 
-mplQt = NMRMainWindow()
 mplQt.show()
 
 sys.exit(app.exec())

src/gui_qt/_py/apod_dialog.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file '_ui/apod_dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/apod_dialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.9
 #
-# WARNING! All changes made in this file will be lost!
+# WARNING: Any manual changes made to this file will be lost when pyuic5 is
+# run again.  Do not edit this file unless you know what you are doing.
 
 
 from PyQt5 import QtCore, QtGui, QtWidgets
@@ -13,62 +14,223 @@ from PyQt5 import QtCore, QtGui, QtWidgets
 class Ui_ApodEdit(object):
     def setupUi(self, ApodEdit):
         ApodEdit.setObjectName("ApodEdit")
-        ApodEdit.resize(784, 484)
+        ApodEdit.resize(1144, 655)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Preferred)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(ApodEdit.sizePolicy().hasHeightForWidth())
         ApodEdit.setSizePolicy(sizePolicy)
         self.gridLayout = QtWidgets.QGridLayout(ApodEdit)
-        self.gridLayout.setContentsMargins(3, 3, 3, 3)
+        self.gridLayout.setContentsMargins(9, 9, 9, 9)
         self.gridLayout.setSpacing(3)
         self.gridLayout.setObjectName("gridLayout")
-        self.graphicsView = PlotWidget(ApodEdit)
+        self.freq_graph = NMRPlotWidget(ApodEdit)
+        self.freq_graph.setObjectName("freq_graph")
+        self.gridLayout.addWidget(self.freq_graph, 2, 2, 1, 1)
+        self.time_graph = NMRPlotWidget(ApodEdit)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Expanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.graphicsView.sizePolicy().hasHeightForWidth())
-        self.graphicsView.setSizePolicy(sizePolicy)
-        self.graphicsView.setObjectName("graphicsView")
-        self.gridLayout.addWidget(self.graphicsView, 2, 0, 1, 1)
-        self.graphicsView_2 = PlotWidget(ApodEdit)
-        self.graphicsView_2.setObjectName("graphicsView_2")
-        self.gridLayout.addWidget(self.graphicsView_2, 2, 1, 1, 1)
-        self.apodcombobox = QtWidgets.QComboBox(ApodEdit)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHeightForWidth(self.time_graph.sizePolicy().hasHeightForWidth())
+        self.time_graph.setSizePolicy(sizePolicy)
+        self.time_graph.setObjectName("time_graph")
+        self.gridLayout.addWidget(self.time_graph, 2, 1, 1, 1)
+        self.widget = QtWidgets.QWidget(ApodEdit)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Preferred)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.apodcombobox.sizePolicy().hasHeightForWidth())
-        self.apodcombobox.setSizePolicy(sizePolicy)
+        sizePolicy.setHeightForWidth(self.widget.sizePolicy().hasHeightForWidth())
+        self.widget.setSizePolicy(sizePolicy)
+        self.widget.setObjectName("widget")
+        self.verticalLayout = QtWidgets.QVBoxLayout(self.widget)
+        self.verticalLayout.setObjectName("verticalLayout")
+        self.baseline_box = QtWidgets.QCheckBox(self.widget)
+        self.baseline_box.setObjectName("baseline_box")
+        self.verticalLayout.addWidget(self.baseline_box)
+        self.shift_box = QtWidgets.QGroupBox(self.widget)
+        self.shift_box.setFlat(True)
+        self.shift_box.setCheckable(True)
+        self.shift_box.setChecked(False)
+        self.shift_box.setObjectName("shift_box")
+        self.gridLayout_4 = QtWidgets.QGridLayout(self.shift_box)
+        self.gridLayout_4.setContentsMargins(3, 3, 3, 3)
+        self.gridLayout_4.setSpacing(3)
+        self.gridLayout_4.setObjectName("gridLayout_4")
+        self.ls_lineedit = QtWidgets.QLineEdit(self.shift_box)
+        self.ls_lineedit.setObjectName("ls_lineedit")
+        self.gridLayout_4.addWidget(self.ls_lineedit, 1, 1, 1, 1)
+        self.ls_spinbox = QtWidgets.QSpinBox(self.shift_box)
+        self.ls_spinbox.setMaximum(999999)
+        self.ls_spinbox.setObjectName("ls_spinbox")
+        self.gridLayout_4.addWidget(self.ls_spinbox, 0, 1, 1, 1)
+        self.ls_combobox = QtWidgets.QComboBox(self.shift_box)
+        self.ls_combobox.setObjectName("ls_combobox")
+        self.ls_combobox.addItem("")
+        self.ls_combobox.addItem("")
+        self.gridLayout_4.addWidget(self.ls_combobox, 0, 0, 2, 1)
+        self.verticalLayout.addWidget(self.shift_box)
+        self.apod_box = QtWidgets.QGroupBox(self.widget)
+        self.apod_box.setFlat(True)
+        self.apod_box.setCheckable(True)
+        self.apod_box.setChecked(False)
+        self.apod_box.setObjectName("apod_box")
+        self.verticalLayout_2 = QtWidgets.QVBoxLayout(self.apod_box)
+        self.verticalLayout_2.setContentsMargins(3, 3, 3, 3)
+        self.verticalLayout_2.setSpacing(3)
+        self.verticalLayout_2.setObjectName("verticalLayout_2")
+        self.apodcombobox = QtWidgets.QComboBox(self.apod_box)
         self.apodcombobox.setObjectName("apodcombobox")
-        self.gridLayout.addWidget(self.apodcombobox, 0, 0, 1, 1)
+        self.verticalLayout_2.addWidget(self.apodcombobox)
+        self.eqn_label = QtWidgets.QLabel(self.apod_box)
+        self.eqn_label.setIndent(3)
+        self.eqn_label.setObjectName("eqn_label")
+        self.verticalLayout_2.addWidget(self.eqn_label)
         self.widget_layout = QtWidgets.QHBoxLayout()
         self.widget_layout.setContentsMargins(-1, 6, -1, -1)
         self.widget_layout.setSpacing(20)
         self.widget_layout.setObjectName("widget_layout")
-        self.gridLayout.addLayout(self.widget_layout, 1, 0, 1, 2)
+        self.verticalLayout_2.addLayout(self.widget_layout)
+        self.verticalLayout.addWidget(self.apod_box)
+        self.zerofill_box = QtWidgets.QGroupBox(self.widget)
+        self.zerofill_box.setFlat(True)
+        self.zerofill_box.setCheckable(True)
+        self.zerofill_box.setChecked(False)
+        self.zerofill_box.setObjectName("zerofill_box")
+        self.horizontalLayout = QtWidgets.QHBoxLayout(self.zerofill_box)
+        self.horizontalLayout.setContentsMargins(3, 3, 3, 3)
+        self.horizontalLayout.setSpacing(3)
+        self.horizontalLayout.setObjectName("horizontalLayout")
+        self.label = QtWidgets.QLabel(self.zerofill_box)
+        self.label.setObjectName("label")
+        self.horizontalLayout.addWidget(self.label)
+        self.zf_spinbox = QtWidgets.QSpinBox(self.zerofill_box)
+        self.zf_spinbox.setMinimum(1)
+        self.zf_spinbox.setMaximum(3)
+        self.zf_spinbox.setObjectName("zf_spinbox")
+        self.horizontalLayout.addWidget(self.zf_spinbox)
+        self.verticalLayout.addWidget(self.zerofill_box)
+        self.phase_box = QtWidgets.QGroupBox(self.widget)
+        self.phase_box.setFlat(True)
+        self.phase_box.setCheckable(True)
+        self.phase_box.setChecked(False)
+        self.phase_box.setObjectName("phase_box")
+        self.gridLayout_2 = QtWidgets.QGridLayout(self.phase_box)
+        self.gridLayout_2.setContentsMargins(3, 3, 3, 3)
+        self.gridLayout_2.setSpacing(3)
+        self.gridLayout_2.setObjectName("gridLayout_2")
+        self.label_3 = QtWidgets.QLabel(self.phase_box)
+        self.label_3.setObjectName("label_3")
+        self.gridLayout_2.addWidget(self.label_3, 1, 0, 1, 1)
+        self.label_4 = QtWidgets.QLabel(self.phase_box)
+        self.label_4.setObjectName("label_4")
+        self.gridLayout_2.addWidget(self.label_4, 2, 0, 1, 1)
+        self.ph0_spinbox = QtWidgets.QDoubleSpinBox(self.phase_box)
+        self.ph0_spinbox.setWrapping(True)
+        self.ph0_spinbox.setDecimals(1)
+        self.ph0_spinbox.setMinimum(-180.0)
+        self.ph0_spinbox.setMaximum(180.0)
+        self.ph0_spinbox.setSingleStep(0.5)
+        self.ph0_spinbox.setObjectName("ph0_spinbox")
+        self.gridLayout_2.addWidget(self.ph0_spinbox, 0, 1, 1, 1)
+        self.pivot_lineedit = QtWidgets.QLineEdit(self.phase_box)
+        self.pivot_lineedit.setObjectName("pivot_lineedit")
+        self.gridLayout_2.addWidget(self.pivot_lineedit, 2, 1, 1, 1)
+        self.label_2 = QtWidgets.QLabel(self.phase_box)
+        self.label_2.setObjectName("label_2")
+        self.gridLayout_2.addWidget(self.label_2, 0, 0, 1, 1)
+        self.ph1_spinbox = QtWidgets.QDoubleSpinBox(self.phase_box)
+        self.ph1_spinbox.setWrapping(True)
+        self.ph1_spinbox.setDecimals(2)
+        self.ph1_spinbox.setMinimum(-720.0)
+        self.ph1_spinbox.setMaximum(720.0)
+        self.ph1_spinbox.setSingleStep(0.05)
+        self.ph1_spinbox.setObjectName("ph1_spinbox")
+        self.gridLayout_2.addWidget(self.ph1_spinbox, 1, 1, 1, 1)
+        self.verticalLayout.addWidget(self.phase_box)
+        self.ft_box = QtWidgets.QGroupBox(self.widget)
+        self.ft_box.setCheckable(True)
+        self.ft_box.setChecked(False)
+        self.ft_box.setObjectName("ft_box")
+        self.verticalLayout_3 = QtWidgets.QVBoxLayout(self.ft_box)
+        self.verticalLayout_3.setContentsMargins(3, 3, 3, 3)
+        self.verticalLayout_3.setSpacing(3)
+        self.verticalLayout_3.setObjectName("verticalLayout_3")
+        self.phase_before_button = QtWidgets.QRadioButton(self.ft_box)
+        self.phase_before_button.setChecked(True)
+        self.phase_before_button.setObjectName("phase_before_button")
+        self.buttonGroup = QtWidgets.QButtonGroup(ApodEdit)
+        self.buttonGroup.setObjectName("buttonGroup")
+        self.buttonGroup.addButton(self.phase_before_button)
+        self.verticalLayout_3.addWidget(self.phase_before_button)
+        self.phase_after_button = QtWidgets.QRadioButton(self.ft_box)
+        self.phase_after_button.setObjectName("phase_after_button")
+        self.buttonGroup.addButton(self.phase_after_button)
+        self.verticalLayout_3.addWidget(self.phase_after_button)
+        self.verticalLayout.addWidget(self.ft_box)
+        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
+        self.verticalLayout.addItem(spacerItem)
+        self.gridLayout.addWidget(self.widget, 2, 0, 1, 1)
         self.buttonBox = QtWidgets.QDialogButtonBox(ApodEdit)
         self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
         self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
         self.buttonBox.setObjectName("buttonBox")
-        self.gridLayout.addWidget(self.buttonBox, 4, 0, 1, 2)
-        self.eqn_label = QtWidgets.QLabel(ApodEdit)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.eqn_label.sizePolicy().hasHeightForWidth())
-        self.eqn_label.setSizePolicy(sizePolicy)
-        self.eqn_label.setIndent(3)
-        self.eqn_label.setObjectName("eqn_label")
-        self.gridLayout.addWidget(self.eqn_label, 0, 1, 1, 1)
+        self.gridLayout.addWidget(self.buttonBox, 4, 1, 1, 2)
+        self.log_freq_widget = QtWidgets.QWidget(ApodEdit)
+        self.log_freq_widget.setObjectName("log_freq_widget")
+        self.horizontalLayout_3 = QtWidgets.QHBoxLayout(self.log_freq_widget)
+        self.horizontalLayout_3.setObjectName("horizontalLayout_3")
+        spacerItem1 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
+        self.horizontalLayout_3.addItem(spacerItem1)
+        self.logx_freq = QtWidgets.QCheckBox(self.log_freq_widget)
+        self.logx_freq.setObjectName("logx_freq")
+        self.horizontalLayout_3.addWidget(self.logx_freq)
+        self.logy_freq = QtWidgets.QCheckBox(self.log_freq_widget)
+        self.logy_freq.setObjectName("logy_freq")
+        self.horizontalLayout_3.addWidget(self.logy_freq)
+        self.gridLayout.addWidget(self.log_freq_widget, 3, 2, 1, 1)
+        self.logtime_widget = QtWidgets.QWidget(ApodEdit)
+        self.logtime_widget.setObjectName("logtime_widget")
+        self.horizontalLayout_2 = QtWidgets.QHBoxLayout(self.logtime_widget)
+        self.horizontalLayout_2.setContentsMargins(-1, 1, -1, -1)
+        self.horizontalLayout_2.setObjectName("horizontalLayout_2")
+        spacerItem2 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
+        self.horizontalLayout_2.addItem(spacerItem2)
+        self.logx_time = QtWidgets.QCheckBox(self.logtime_widget)
+        self.logx_time.setObjectName("logx_time")
+        self.horizontalLayout_2.addWidget(self.logx_time)
+        self.logy_time = QtWidgets.QCheckBox(self.logtime_widget)
+        self.logy_time.setObjectName("logy_time")
+        self.horizontalLayout_2.addWidget(self.logy_time)
+        self.gridLayout.addWidget(self.logtime_widget, 3, 1, 1, 1)
 
         self.retranslateUi(ApodEdit)
-        self.buttonBox.accepted.connect(ApodEdit.accept)
-        self.buttonBox.rejected.connect(ApodEdit.close)
+        self.buttonBox.accepted.connect(ApodEdit.accept) # type: ignore
+        self.buttonBox.rejected.connect(ApodEdit.close) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(ApodEdit)
 
     def retranslateUi(self, ApodEdit):
         _translate = QtCore.QCoreApplication.translate
         ApodEdit.setWindowTitle(_translate("ApodEdit", "Apodization"))
+        self.baseline_box.setText(_translate("ApodEdit", "Baseline"))
+        self.shift_box.setTitle(_translate("ApodEdit", "Shift"))
+        self.ls_lineedit.setText(_translate("ApodEdit", "0"))
+        self.ls_combobox.setItemText(0, _translate("ApodEdit", "Points"))
+        self.ls_combobox.setItemText(1, _translate("ApodEdit", "Seconds"))
+        self.apod_box.setTitle(_translate("ApodEdit", "Apodization"))
         self.eqn_label.setText(_translate("ApodEdit", "TextLabel"))
-from pyqtgraph import PlotWidget
+        self.zerofill_box.setTitle(_translate("ApodEdit", "Zero fill"))
+        self.label.setText(_translate("ApodEdit", "Double length"))
+        self.zf_spinbox.setSuffix(_translate("ApodEdit", "x"))
+        self.phase_box.setTitle(_translate("ApodEdit", "Phase correction"))
+        self.label_3.setText(_translate("ApodEdit", "Phase 1"))
+        self.label_4.setText(_translate("ApodEdit", "Pivot"))
+        self.pivot_lineedit.setText(_translate("ApodEdit", "0"))
+        self.label_2.setText(_translate("ApodEdit", "Phase 0"))
+        self.ft_box.setTitle(_translate("ApodEdit", "Fourier transform"))
+        self.phase_before_button.setText(_translate("ApodEdit", "before phase correction"))
+        self.phase_after_button.setText(_translate("ApodEdit", "after phase correction"))
+        self.logx_freq.setText(_translate("ApodEdit", "Log X"))
+        self.logy_freq.setText(_translate("ApodEdit", "Log Y"))
+        self.logx_time.setText(_translate("ApodEdit", "Log X"))
+        self.logy_time.setText(_translate("ApodEdit", "Log Y"))
+from ..lib.graph_items import NMRPlotWidget

src/gui_qt/_py/asciidialog.py

@@ -2,7 +2,7 @@
 
 # Form implementation generated from reading ui file 'src/resources/_ui/asciidialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.15.7
+# 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.
@@ -14,7 +14,7 @@ from PyQt5 import QtCore, QtGui, QtWidgets
 class Ui_ascii_reader(object):
     def setupUi(self, ascii_reader):
         ascii_reader.setObjectName("ascii_reader")
-        ascii_reader.resize(627, 703)
+        ascii_reader.resize(665, 904)
         self.verticalLayout = QtWidgets.QVBoxLayout(ascii_reader)
         self.verticalLayout.setObjectName("verticalLayout")
         self.tabWidget = QtWidgets.QTabWidget(ascii_reader)
@@ -28,92 +28,25 @@ class Ui_ascii_reader(object):
         self.header_widget.setObjectName("header_widget")
         self.verticalLayout_3.addWidget(self.header_widget)
         self.groupBox = QtWidgets.QGroupBox(self.tabWidgetPage1)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Maximum)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.groupBox.sizePolicy().hasHeightForWidth())
+        self.groupBox.setSizePolicy(sizePolicy)
         self.groupBox.setObjectName("groupBox")
-        self.gridLayout = QtWidgets.QGridLayout(self.groupBox)
-        self.gridLayout.setContentsMargins(3, 3, 3, 3)
-        self.gridLayout.setHorizontalSpacing(9)
-        self.gridLayout.setObjectName("gridLayout")
-        self.FID_radioButton = QtWidgets.QRadioButton(self.groupBox)
-        self.FID_radioButton.setAutoExclusive(True)
-        self.FID_radioButton.setObjectName("FID_radioButton")
-        self.buttonGroup = QtWidgets.QButtonGroup(ascii_reader)
-        self.buttonGroup.setObjectName("buttonGroup")
-        self.buttonGroup.addButton(self.FID_radioButton)
-        self.gridLayout.addWidget(self.FID_radioButton, 2, 1, 1, 1)
-        self.x_lineedit = QtWidgets.QLineEdit(self.groupBox)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.x_lineedit.sizePolicy().hasHeightForWidth())
-        self.x_lineedit.setSizePolicy(sizePolicy)
-        self.x_lineedit.setInputMethodHints(QtCore.Qt.ImhFormattedNumbersOnly|QtCore.Qt.ImhPreferNumbers)
-        self.x_lineedit.setObjectName("x_lineedit")
-        self.gridLayout.addWidget(self.x_lineedit, 1, 3, 1, 1)
-        self.y_label = QtWidgets.QLabel(self.groupBox)
-        self.y_label.setObjectName("y_label")
-        self.gridLayout.addWidget(self.y_label, 2, 2, 1, 1)
-        self.pts_radioButton = QtWidgets.QRadioButton(self.groupBox)
-        self.pts_radioButton.setChecked(True)
-        self.pts_radioButton.setAutoExclusive(True)
-        self.pts_radioButton.setObjectName("pts_radioButton")
-        self.buttonGroup.addButton(self.pts_radioButton)
-        self.gridLayout.addWidget(self.pts_radioButton, 1, 1, 1, 1)
-        self.deltay_lineEdit = QtWidgets.QLineEdit(self.groupBox)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.deltay_lineEdit.sizePolicy().hasHeightForWidth())
-        self.deltay_lineEdit.setSizePolicy(sizePolicy)
-        self.deltay_lineEdit.setObjectName("deltay_lineEdit")
-        self.gridLayout.addWidget(self.deltay_lineEdit, 3, 3, 1, 1)
-        self.label_5 = QtWidgets.QLabel(self.groupBox)
-        self.label_5.setObjectName("label_5")
-        self.gridLayout.addWidget(self.label_5, 3, 2, 1, 1)
+        self.horizontalLayout_4 = QtWidgets.QHBoxLayout(self.groupBox)
+        self.horizontalLayout_4.setContentsMargins(3, 3, 3, 3)
+        self.horizontalLayout_4.setObjectName("horizontalLayout_4")
+        self.verticalLayout_6 = QtWidgets.QVBoxLayout()
+        self.verticalLayout_6.setObjectName("verticalLayout_6")
         self.column_checkBox = QtWidgets.QCheckBox(self.groupBox)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.column_checkBox.sizePolicy().hasHeightForWidth())
         self.column_checkBox.setSizePolicy(sizePolicy)
         self.column_checkBox.setObjectName("column_checkBox")
-        self.gridLayout.addWidget(self.column_checkBox, 0, 0, 1, 1)
-        self.label = QtWidgets.QLabel(self.groupBox)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.label.sizePolicy().hasHeightForWidth())
-        self.label.setSizePolicy(sizePolicy)
-        self.label.setObjectName("label")
-        self.gridLayout.addWidget(self.label, 0, 1, 1, 1)
-        self.label_7 = QtWidgets.QLabel(self.groupBox)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.label_7.sizePolicy().hasHeightForWidth())
-        self.label_7.setSizePolicy(sizePolicy)
-        self.label_7.setObjectName("label_7")
-        self.gridLayout.addWidget(self.label_7, 0, 2, 1, 2)
-        self.y_lineedit = QtWidgets.QLineEdit(self.groupBox)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.y_lineedit.sizePolicy().hasHeightForWidth())
-        self.y_lineedit.setSizePolicy(sizePolicy)
-        self.y_lineedit.setInputMethodHints(QtCore.Qt.ImhFormattedNumbersOnly|QtCore.Qt.ImhPreferNumbers)
-        self.y_lineedit.setObjectName("y_lineedit")
-        self.gridLayout.addWidget(self.y_lineedit, 2, 3, 1, 1)
-        self.spectrum_radioButton = QtWidgets.QRadioButton(self.groupBox)
-        self.spectrum_radioButton.setObjectName("spectrum_radioButton")
-        self.buttonGroup.addButton(self.spectrum_radioButton)
-        self.gridLayout.addWidget(self.spectrum_radioButton, 3, 1, 1, 1)
-        self.x_label = QtWidgets.QLabel(self.groupBox)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Preferred)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.x_label.sizePolicy().hasHeightForWidth())
-        self.x_label.setSizePolicy(sizePolicy)
-        self.x_label.setObjectName("x_label")
-        self.gridLayout.addWidget(self.x_label, 1, 2, 1, 1)
+        self.verticalLayout_6.addWidget(self.column_checkBox)
         self.line_spinBox = QtWidgets.QSpinBox(self.groupBox)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
         sizePolicy.setHorizontalStretch(0)
@@ -122,17 +55,158 @@ class Ui_ascii_reader(object):
         self.line_spinBox.setSizePolicy(sizePolicy)
         self.line_spinBox.setMinimum(1)
         self.line_spinBox.setObjectName("line_spinBox")
-        self.gridLayout.addWidget(self.line_spinBox, 1, 0, 1, 1)
+        self.verticalLayout_6.addWidget(self.line_spinBox)
+        self.label_6 = QtWidgets.QLabel(self.groupBox)
+        self.label_6.setObjectName("label_6")
+        self.verticalLayout_6.addWidget(self.label_6)
         self.preview_spinBox = QtWidgets.QSpinBox(self.groupBox)
         self.preview_spinBox.setMinimum(1)
         self.preview_spinBox.setProperty("value", 10)
         self.preview_spinBox.setObjectName("preview_spinBox")
-        self.gridLayout.addWidget(self.preview_spinBox, 3, 0, 1, 1)
-        self.label_6 = QtWidgets.QLabel(self.groupBox)
-        self.label_6.setObjectName("label_6")
-        self.gridLayout.addWidget(self.label_6, 2, 0, 1, 1)
+        self.verticalLayout_6.addWidget(self.preview_spinBox)
+        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
+        self.verticalLayout_6.addItem(spacerItem)
+        self.horizontalLayout_4.addLayout(self.verticalLayout_6)
+        self.verticalLayout_5 = QtWidgets.QVBoxLayout()
+        self.verticalLayout_5.setObjectName("verticalLayout_5")
+        self.label = QtWidgets.QLabel(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.label.sizePolicy().hasHeightForWidth())
+        self.label.setSizePolicy(sizePolicy)
+        self.label.setObjectName("label")
+        self.verticalLayout_5.addWidget(self.label)
+        self.pts_radioButton = QtWidgets.QRadioButton(self.groupBox)
+        self.pts_radioButton.setChecked(True)
+        self.pts_radioButton.setAutoExclusive(True)
+        self.pts_radioButton.setObjectName("pts_radioButton")
+        self.buttonGroup = QtWidgets.QButtonGroup(ascii_reader)
+        self.buttonGroup.setObjectName("buttonGroup")
+        self.buttonGroup.addButton(self.pts_radioButton)
+        self.verticalLayout_5.addWidget(self.pts_radioButton)
+        self.dsc_radioButton = QtWidgets.QRadioButton(self.groupBox)
+        self.dsc_radioButton.setObjectName("dsc_radioButton")
+        self.buttonGroup.addButton(self.dsc_radioButton)
+        self.verticalLayout_5.addWidget(self.dsc_radioButton)
+        self.FID_radioButton = QtWidgets.QRadioButton(self.groupBox)
+        self.FID_radioButton.setAutoExclusive(True)
+        self.FID_radioButton.setObjectName("FID_radioButton")
+        self.buttonGroup.addButton(self.FID_radioButton)
+        self.verticalLayout_5.addWidget(self.FID_radioButton)
+        self.spectrum_radioButton = QtWidgets.QRadioButton(self.groupBox)
+        self.spectrum_radioButton.setObjectName("spectrum_radioButton")
+        self.buttonGroup.addButton(self.spectrum_radioButton)
+        self.verticalLayout_5.addWidget(self.spectrum_radioButton)
+        self.bds_radioButton = QtWidgets.QRadioButton(self.groupBox)
+        self.bds_radioButton.setObjectName("bds_radioButton")
+        self.buttonGroup.addButton(self.bds_radioButton)
+        self.verticalLayout_5.addWidget(self.bds_radioButton)
+        self.horizontalLayout_4.addLayout(self.verticalLayout_5)
+        self.gridLayout_2 = QtWidgets.QGridLayout()
+        self.gridLayout_2.setObjectName("gridLayout_2")
+        self.deltay_lineEdit = QtWidgets.QLineEdit(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.deltay_lineEdit.sizePolicy().hasHeightForWidth())
+        self.deltay_lineEdit.setSizePolicy(sizePolicy)
+        self.deltay_lineEdit.setObjectName("deltay_lineEdit")
+        self.gridLayout_2.addWidget(self.deltay_lineEdit, 3, 1, 1, 1)
+        self.label_7 = QtWidgets.QLabel(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.label_7.sizePolicy().hasHeightForWidth())
+        self.label_7.setSizePolicy(sizePolicy)
+        self.label_7.setObjectName("label_7")
+        self.gridLayout_2.addWidget(self.label_7, 0, 0, 1, 2)
+        self.y_lineedit = QtWidgets.QLineEdit(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.y_lineedit.sizePolicy().hasHeightForWidth())
+        self.y_lineedit.setSizePolicy(sizePolicy)
+        self.y_lineedit.setInputMethodHints(QtCore.Qt.ImhFormattedNumbersOnly|QtCore.Qt.ImhPreferNumbers)
+        self.y_lineedit.setObjectName("y_lineedit")
+        self.gridLayout_2.addWidget(self.y_lineedit, 2, 1, 1, 1)
+        self.y_label = QtWidgets.QLabel(self.groupBox)
+        self.y_label.setObjectName("y_label")
+        self.gridLayout_2.addWidget(self.y_label, 2, 0, 1, 1)
+        self.x_lineedit = QtWidgets.QLineEdit(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.x_lineedit.sizePolicy().hasHeightForWidth())
+        self.x_lineedit.setSizePolicy(sizePolicy)
+        self.x_lineedit.setInputMethodHints(QtCore.Qt.ImhFormattedNumbersOnly|QtCore.Qt.ImhPreferNumbers)
+        self.x_lineedit.setObjectName("x_lineedit")
+        self.gridLayout_2.addWidget(self.x_lineedit, 1, 1, 1, 1)
+        self.label_5 = QtWidgets.QLabel(self.groupBox)
+        self.label_5.setObjectName("label_5")
+        self.gridLayout_2.addWidget(self.label_5, 3, 0, 1, 1)
+        self.x_label = QtWidgets.QLabel(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Preferred)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.x_label.sizePolicy().hasHeightForWidth())
+        self.x_label.setSizePolicy(sizePolicy)
+        self.x_label.setObjectName("x_label")
+        self.gridLayout_2.addWidget(self.x_label, 1, 0, 1, 1)
+        spacerItem1 = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
+        self.gridLayout_2.addItem(spacerItem1, 4, 1, 1, 1)
+        self.horizontalLayout_4.addLayout(self.gridLayout_2)
         self.verticalLayout_3.addWidget(self.groupBox)
+        self.dsdfsf = QtWidgets.QLabel(self.tabWidgetPage1)
+        self.dsdfsf.setObjectName("dsdfsf")
+        self.verticalLayout_3.addWidget(self.dsdfsf)
+        self.gridLayout = QtWidgets.QGridLayout()
+        self.gridLayout.setObjectName("gridLayout")
+        self.re_match_index = QtWidgets.QSpinBox(self.tabWidgetPage1)
+        self.re_match_index.setMinimum(1)
+        self.re_match_index.setObjectName("re_match_index")
+        self.gridLayout.addWidget(self.re_match_index, 1, 3, 1, 1)
+        self.label_9 = QtWidgets.QLabel(self.tabWidgetPage1)
+        self.label_9.setObjectName("label_9")
+        self.gridLayout.addWidget(self.label_9, 1, 2, 1, 1)
+        self.regex_input = QtWidgets.QLineEdit(self.tabWidgetPage1)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.regex_input.sizePolicy().hasHeightForWidth())
+        self.regex_input.setSizePolicy(sizePolicy)
+        self.regex_input.setObjectName("regex_input")
+        self.gridLayout.addWidget(self.regex_input, 1, 1, 1, 1)
+        self.re_button = QtWidgets.QRadioButton(self.tabWidgetPage1)
+        self.re_button.setChecked(True)
+        self.re_button.setObjectName("re_button")
+        self.buttonGroup_2 = QtWidgets.QButtonGroup(ascii_reader)
+        self.buttonGroup_2.setObjectName("buttonGroup_2")
+        self.buttonGroup_2.addButton(self.re_button)
+        self.gridLayout.addWidget(self.re_button, 1, 0, 1, 1)
+        self.custom_input = QtWidgets.QLineEdit(self.tabWidgetPage1)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.custom_input.sizePolicy().hasHeightForWidth())
+        self.custom_input.setSizePolicy(sizePolicy)
+        self.custom_input.setObjectName("custom_input")
+        self.gridLayout.addWidget(self.custom_input, 2, 1, 1, 1)
+        self.custom_button = QtWidgets.QRadioButton(self.tabWidgetPage1)
+        self.custom_button.setObjectName("custom_button")
+        self.buttonGroup_2.addButton(self.custom_button)
+        self.gridLayout.addWidget(self.custom_button, 2, 0, 1, 1)
+        self.label_8 = QtWidgets.QLabel(self.tabWidgetPage1)
+        self.label_8.setWordWrap(True)
+        self.label_8.setObjectName("label_8")
+        self.gridLayout.addWidget(self.label_8, 0, 0, 1, 4)
+        self.verticalLayout_3.addLayout(self.gridLayout)
         self.groupBox_2 = QtWidgets.QGroupBox(self.tabWidgetPage1)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.MinimumExpanding)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.groupBox_2.sizePolicy().hasHeightForWidth())
+        self.groupBox_2.setSizePolicy(sizePolicy)
         self.groupBox_2.setObjectName("groupBox_2")
         self.verticalLayout_2 = QtWidgets.QVBoxLayout(self.groupBox_2)
         self.verticalLayout_2.setContentsMargins(3, 3, 3, 3)
@@ -215,24 +289,19 @@ class Ui_ascii_reader(object):
         self.pushButton.setSizePolicy(sizePolicy)
         self.pushButton.setObjectName("pushButton")
         self.formLayout.setWidget(5, QtWidgets.QFormLayout.FieldRole, self.pushButton)
-        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
-        self.formLayout.setItem(6, QtWidgets.QFormLayout.FieldRole, spacerItem)
+        spacerItem2 = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
+        self.formLayout.setItem(6, QtWidgets.QFormLayout.FieldRole, spacerItem2)
         self.horizontalLayout_3.addLayout(self.formLayout)
         self.tabWidget.addTab(self.tabWidgetPage2, "")
         self.verticalLayout.addWidget(self.tabWidget)
-        self.horizontalLayout = QtWidgets.QHBoxLayout()
-        self.horizontalLayout.setObjectName("horizontalLayout")
-        spacerItem1 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
-        self.horizontalLayout.addItem(spacerItem1)
-        self.verticalLayout.addLayout(self.horizontalLayout)
         self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
         self.horizontalLayout_2.setContentsMargins(-1, 0, -1, -1)
         self.horizontalLayout_2.setObjectName("horizontalLayout_2")
+        spacerItem3 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
+        self.horizontalLayout_2.addItem(spacerItem3)
         self.skippy_checkbox = QtWidgets.QCheckBox(ascii_reader)
         self.skippy_checkbox.setObjectName("skippy_checkbox")
         self.horizontalLayout_2.addWidget(self.skippy_checkbox)
-        spacerItem2 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
-        self.horizontalLayout_2.addItem(spacerItem2)
         self.verticalLayout.addLayout(self.horizontalLayout_2)
         self.buttonbox = QtWidgets.QDialogButtonBox(ascii_reader)
         self.buttonbox.setStandardButtons(QtWidgets.QDialogButtonBox.Apply|QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
@@ -247,14 +316,20 @@ class Ui_ascii_reader(object):
         ascii_reader.setTabOrder(self.column_checkBox, self.line_spinBox)
         ascii_reader.setTabOrder(self.line_spinBox, self.preview_spinBox)
         ascii_reader.setTabOrder(self.preview_spinBox, self.pts_radioButton)
-        ascii_reader.setTabOrder(self.pts_radioButton, self.FID_radioButton)
+        ascii_reader.setTabOrder(self.pts_radioButton, self.dsc_radioButton)
+        ascii_reader.setTabOrder(self.dsc_radioButton, self.FID_radioButton)
         ascii_reader.setTabOrder(self.FID_radioButton, self.spectrum_radioButton)
-        ascii_reader.setTabOrder(self.spectrum_radioButton, self.x_lineedit)
+        ascii_reader.setTabOrder(self.spectrum_radioButton, self.bds_radioButton)
+        ascii_reader.setTabOrder(self.bds_radioButton, self.x_lineedit)
         ascii_reader.setTabOrder(self.x_lineedit, self.y_lineedit)
         ascii_reader.setTabOrder(self.y_lineedit, self.deltay_lineEdit)
-        ascii_reader.setTabOrder(self.deltay_lineEdit, self.ascii_table)
-        ascii_reader.setTabOrder(self.ascii_table, self.skippy_checkbox)
-        ascii_reader.setTabOrder(self.skippy_checkbox, self.delay_textfield)
+        ascii_reader.setTabOrder(self.deltay_lineEdit, self.re_button)
+        ascii_reader.setTabOrder(self.re_button, self.regex_input)
+        ascii_reader.setTabOrder(self.regex_input, self.re_match_index)
+        ascii_reader.setTabOrder(self.re_match_index, self.custom_button)
+        ascii_reader.setTabOrder(self.custom_button, self.custom_input)
+        ascii_reader.setTabOrder(self.custom_input, self.ascii_table)
+        ascii_reader.setTabOrder(self.ascii_table, self.delay_textfield)
         ascii_reader.setTabOrder(self.delay_textfield, self.delay_lineedit)
         ascii_reader.setTabOrder(self.delay_lineedit, self.start_lineedit)
         ascii_reader.setTabOrder(self.start_lineedit, self.end_lineedit)
@@ -262,24 +337,33 @@ class Ui_ascii_reader(object):
         ascii_reader.setTabOrder(self.log_checkBox, self.staggered_checkBox)
         ascii_reader.setTabOrder(self.staggered_checkBox, self.stag_lineEdit)
         ascii_reader.setTabOrder(self.stag_lineEdit, self.pushButton)
+        ascii_reader.setTabOrder(self.pushButton, self.skippy_checkbox)
 
     def retranslateUi(self, ascii_reader):
         _translate = QtCore.QCoreApplication.translate
         ascii_reader.setWindowTitle(_translate("ascii_reader", "Read text file"))
         self.groupBox.setTitle(_translate("ascii_reader", "Options"))
-        self.FID_radioButton.setText(_translate("ascii_reader", "FID"))
-        self.x_lineedit.setToolTip(_translate("ascii_reader", "<html><head/><body><p>Specify which column is used as x-value.</p></body></html>"))
-        self.y_label.setText(_translate("ascii_reader", "y"))
-        self.pts_radioButton.setText(_translate("ascii_reader", "Points"))
-        self.label_5.setText(_translate("ascii_reader", "<html><head/><body><p>Δy</p></body></html>"))
         self.column_checkBox.setText(_translate("ascii_reader", "Column name"))
-        self.label.setText(_translate("ascii_reader", "Import as"))
-        self.label_7.setText(_translate("ascii_reader", "Use columns as"))
-        self.y_lineedit.setToolTip(_translate("ascii_reader", "<html><head/><body><p>Specify which columns are read for y-values. (\'Points\': Every number creates a new data set;\'FID\'/\'Spectrum\': Numbers at even positions are used for real parts, at odd positions for imaginary parts.)</p></body></html>"))
-        self.spectrum_radioButton.setText(_translate("ascii_reader", "Spectrum"))
-        self.x_label.setText(_translate("ascii_reader", "x"))
         self.line_spinBox.setPrefix(_translate("ascii_reader", "header line "))
         self.label_6.setText(_translate("ascii_reader", "Preview length"))
+        self.label.setText(_translate("ascii_reader", "Import as"))
+        self.pts_radioButton.setText(_translate("ascii_reader", "Points"))
+        self.dsc_radioButton.setText(_translate("ascii_reader", "DSC"))
+        self.FID_radioButton.setText(_translate("ascii_reader", "FID"))
+        self.spectrum_radioButton.setText(_translate("ascii_reader", "Spectrum"))
+        self.bds_radioButton.setText(_translate("ascii_reader", "BDS"))
+        self.label_7.setText(_translate("ascii_reader", "Use columns as"))
+        self.y_lineedit.setToolTip(_translate("ascii_reader", "<html><head/><body><p>Specify which columns are used for y values.</p><p>- \'Points\': Every number creates a new data set;<br/>- \'FID\'/\'Spectrum\': Numbers at even positions are used for real parts, at odd positions for imaginary parts.</p></body></html>"))
+        self.y_label.setText(_translate("ascii_reader", "y"))
+        self.x_lineedit.setToolTip(_translate("ascii_reader", "<html><head/><body><p>Specify which column is used for x values, write <span style=\" font-style:italic;\">index</span> to use row numbers (starting with 0). </p></body></html>"))
+        self.label_5.setText(_translate("ascii_reader", "<html><head/><body><p>Δy</p></body></html>"))
+        self.x_label.setText(_translate("ascii_reader", "x"))
+        self.dsdfsf.setText(_translate("ascii_reader", "Numerical value"))
+        self.label_9.setText(_translate("ascii_reader", "Match index"))
+        self.regex_input.setToolTip(_translate("ascii_reader", "<html><head/><body><p>Token:<br/>[abc]: Matches any of a, b, or c<br/>[a-z]: Matches any digit in the range a-z<br/>\\d: Matches any digit in the range 0-9 (equal to [0-9}</p><p>Quantifiers:<br/>a*: 0 or more of a<br/>a*: 1 or more of a<br/>a?: 0 or 1 of a</p></body></html>"))
+        self.re_button.setText(_translate("ascii_reader", "Regex"))
+        self.custom_button.setText(_translate("ascii_reader", "Custom value"))
+        self.label_8.setText(_translate("ascii_reader", "Filename"))
         self.groupBox_2.setTitle(_translate("ascii_reader", "Preview"))
         self.tabWidget.setTabText(self.tabWidget.indexOf(self.tabWidgetPage1), _translate("ascii_reader", "Data"))
         self.label_2.setText(_translate("ascii_reader", "Number of delays"))

src/gui_qt/_py/baseline_dialog.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file '_ui/baseline_dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/baseline_dialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.9
 #
-# WARNING! All changes made in this file will be lost!
+# WARNING: Any manual changes made to this file will be lost when pyuic5 is
+# run again.  Do not edit this file unless you know what you are doing.
 
 
 from PyQt5 import QtCore, QtGui, QtWidgets
@@ -44,7 +45,7 @@ class Ui_SignalEdit(object):
         self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
         self.buttonBox.setObjectName("buttonBox")
         self.gridLayout.addWidget(self.buttonBox, 1, 0, 1, 3)
-        self.graphicsView = PlotWidget(SignalEdit)
+        self.graphicsView = NMRPlotWidget(SignalEdit)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Expanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -54,11 +55,11 @@ class Ui_SignalEdit(object):
         self.gridLayout.addWidget(self.graphicsView, 0, 2, 1, 1)
 
         self.retranslateUi(SignalEdit)
-        self.buttonBox.accepted.connect(SignalEdit.accept)
-        self.buttonBox.rejected.connect(SignalEdit.close)
+        self.buttonBox.accepted.connect(SignalEdit.accept) # type: ignore
+        self.buttonBox.rejected.connect(SignalEdit.close) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(SignalEdit)
 
     def retranslateUi(self, SignalEdit):
         _translate = QtCore.QCoreApplication.translate
         SignalEdit.setWindowTitle(_translate("SignalEdit", "Dialog"))
-from pyqtgraph import PlotWidget
+from ..lib.graph_items import NMRPlotWidget

src/gui_qt/_py/basewindow.py

@@ -1,8 +1,8 @@
 # -*- 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 5.15.7
+# 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.
@@ -70,7 +70,7 @@ class Ui_BaseWindow(object):
         self.integralwidget = IntegralWidget()
         self.integralwidget.setObjectName("integralwidget")
         self.tabWidget.addTab(self.integralwidget, "")
-        self.area = QtWidgets.QMdiArea(self.splitter)
+        self.area = MdiAreaTile(self.splitter)
         self.area.setObjectName("area")
         self.horizontalLayout.addWidget(self.splitter)
         BaseWindow.setCentralWidget(self.centralwidget)
@@ -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)
@@ -117,6 +119,8 @@ class Ui_BaseWindow(object):
         self.menuStuff = QtWidgets.QMenu(self.menubar)
         self.menuStuff.setTitle("")
         self.menuStuff.setObjectName("menuStuff")
+        self.menuDSC = QtWidgets.QMenu(self.menubar)
+        self.menuDSC.setObjectName("menuDSC")
         BaseWindow.setMenuBar(self.menubar)
         self.toolBar = QtWidgets.QToolBar(BaseWindow)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
@@ -151,15 +155,6 @@ class Ui_BaseWindow(object):
         self.toolBar_nmr.setIconSize(QtCore.QSize(24, 24))
         self.toolBar_nmr.setObjectName("toolBar_nmr")
         BaseWindow.addToolBar(QtCore.Qt.TopToolBarArea, self.toolBar_nmr)
-        self.toolBar_fit = QtWidgets.QToolBar(BaseWindow)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.toolBar_fit.sizePolicy().hasHeightForWidth())
-        self.toolBar_fit.setSizePolicy(sizePolicy)
-        self.toolBar_fit.setIconSize(QtCore.QSize(24, 24))
-        self.toolBar_fit.setObjectName("toolBar_fit")
-        BaseWindow.addToolBar(QtCore.Qt.TopToolBarArea, self.toolBar_fit)
         self.toolBar_spectrum = QtWidgets.QToolBar(BaseWindow)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
         sizePolicy.setHorizontalStretch(0)
@@ -261,6 +256,10 @@ class Ui_BaseWindow(object):
         self.actionMaximize.setObjectName("actionMaximize")
         self.actionTile = QtWidgets.QAction(BaseWindow)
         self.actionTile.setObjectName("actionTile")
+        self.actionTileVertical = QtWidgets.QAction(BaseWindow)
+        self.actionTileVertical.setObjectName("actionTileVertical")
+        self.actionTileHorizontal = QtWidgets.QAction(BaseWindow)
+        self.actionTileHorizontal.setObjectName("actionTileHorizontal")
         self.actionMinimize = QtWidgets.QAction(BaseWindow)
         self.actionMinimize.setCheckable(True)
         self.actionMinimize.setVisible(False)
@@ -307,8 +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)
@@ -358,6 +355,23 @@ class Ui_BaseWindow(object):
         self.actionBugs.setObjectName("actionBugs")
         self.actionShow_error_log = QtWidgets.QAction(BaseWindow)
         self.actionShow_error_log.setObjectName("actionShow_error_log")
+        self.actionCreate_starter = QtWidgets.QAction(BaseWindow)
+        self.actionCreate_starter.setObjectName("actionCreate_starter")
+        self.actionAbout = QtWidgets.QAction(BaseWindow)
+        self.actionAbout.setObjectName("actionAbout")
+        self.actionTNMH_model = QtWidgets.QAction(BaseWindow)
+        self.actionTNMH_model.setObjectName("actionTNMH_model")
+        self.actionBinning = QtWidgets.QAction(BaseWindow)
+        self.actionBinning.setObjectName("actionBinning")
+        self.actionTNMH = QtWidgets.QAction(BaseWindow)
+        self.actionTNMH.setObjectName("actionTNMH")
+        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)
@@ -370,6 +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)
@@ -379,13 +396,13 @@ 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)
-        self.menuHelp.addAction(self.actionDocumentation)
         self.menuHelp.addAction(self.actionUpdate)
         self.menuHelp.addAction(self.actionBugs)
+        self.menuHelp.addAction(self.actionAbout)
         self.menuNormalize.addAction(self.action_norm_max)
         self.menuNormalize.addAction(self.action_norm_max_abs)
         self.menuNormalize.addSeparator()
@@ -401,6 +418,7 @@ class Ui_BaseWindow(object):
         self.menuExtra.addSeparator()
         self.menuExtra.addAction(self.menuNormalize.menuAction())
         self.menuExtra.addAction(self.actionInterpolation)
+        self.menuExtra.addAction(self.actionBinning)
         self.menuExtra.addAction(self.actionRunning_values)
         self.menuExtra.addAction(self.actionShift)
         self.menuExtra.addSeparator()
@@ -411,6 +429,7 @@ class Ui_BaseWindow(object):
         self.menuLimits.addAction(self.action_no_range)
         self.menuLimits.addAction(self.action_x_range)
         self.menuLimits.addAction(self.action_custom_range)
+        self.menuLimits.addAction(self.actionExclude_region)
         self.menuFit.addAction(self.action_FitWidget)
         self.menuFit.addSeparator()
         self.menuFit.addAction(self.action_create_fit_function)
@@ -422,7 +441,10 @@ class Ui_BaseWindow(object):
         self.menuOptions.addSeparator()
         self.menuOptions.addAction(self.action_colorcycle)
         self.menuOptions.addAction(self.actionConfiguration)
+        self.menuOptions.addAction(self.actionCreate_starter)
         self.menuView.addAction(self.actionTile)
+        self.menuView.addAction(self.actionTileVertical)
+        self.menuView.addAction(self.actionTileHorizontal)
         self.menuView.addAction(self.actionCascade_windows)
         self.menuWindow.addAction(self.actionNew_window)
         self.menuWindow.addAction(self.actionDelete_window)
@@ -451,6 +473,7 @@ class Ui_BaseWindow(object):
         self.menuStuff.addAction(self.actionLife)
         self.menuStuff.addAction(self.actionTetris)
         self.menuStuff.addAction(self.actionMine)
+        self.menuDSC.addAction(self.actionTNMH_model)
         self.menubar.addAction(self.menuFile.menuAction())
         self.menubar.addAction(self.menuWindow.menuAction())
         self.menubar.addAction(self.menuData.menuAction())
@@ -459,6 +482,7 @@ class Ui_BaseWindow(object):
         self.menubar.addAction(self.menuFit.menuAction())
         self.menubar.addAction(self.menuNMR.menuAction())
         self.menubar.addAction(self.menuBDS.menuAction())
+        self.menubar.addAction(self.menuDSC.menuAction())
         self.menubar.addAction(self.menuOptions.menuAction())
         self.menubar.addAction(self.menuHelp.menuAction())
         self.menubar.addAction(self.menuStuff.menuAction())
@@ -474,7 +498,6 @@ class Ui_BaseWindow(object):
         self.toolbar_edit.addAction(self.actionShift)
         self.toolBar_nmr.addAction(self.t1action)
         self.toolBar_nmr.addAction(self.actionCalculateT1)
-        self.toolBar_fit.addAction(self.action_FitWidget)
         self.toolBar_spectrum.addAction(self.action_edit)
         self.toolBar_spectrum.addAction(self.actionPick_position)
         self.toolBar_data.addAction(self.actionConcatenate_sets)
@@ -499,6 +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"))
@@ -511,10 +535,10 @@ class Ui_BaseWindow(object):
         self.menuNMR.setTitle(_translate("BaseWindow", "NMR"))
         self.menuBDS.setTitle(_translate("BaseWindow", "BDS"))
         self.menuSpectrum.setTitle(_translate("BaseWindow", "Spectrum"))
+        self.menuDSC.setTitle(_translate("BaseWindow", "DSC"))
         self.toolBar.setWindowTitle(_translate("BaseWindow", "Main"))
         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", "Data"))
         self.action_close.setText(_translate("BaseWindow", "&Quit"))
@@ -566,6 +590,8 @@ class Ui_BaseWindow(object):
         self.actionGuide_lines.setText(_translate("BaseWindow", "Draw lines..."))
         self.actionMaximize.setText(_translate("BaseWindow", "Maximize"))
         self.actionTile.setText(_translate("BaseWindow", "Tile windows"))
+        self.actionTileVertical.setText(_translate("BaseWindow", "Tile windows vertically"))
+        self.actionTileHorizontal.setText(_translate("BaseWindow", "Tile windows horizontally"))
         self.actionMinimize.setText(_translate("BaseWindow", "Minimize"))
         self.actionNew_window.setText(_translate("BaseWindow", "New graph"))
         self.actionDelete_window.setText(_translate("BaseWindow", "Delete graph"))
@@ -590,7 +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..."))
@@ -612,6 +637,16 @@ class Ui_BaseWindow(object):
         self.action_draw_object.setText(_translate("BaseWindow", "Draw objects..."))
         self.actionBugs.setText(_translate("BaseWindow", "Bugs! Problems! Wishes!"))
         self.actionShow_error_log.setText(_translate("BaseWindow", "Show error log"))
+        self.actionCreate_starter.setText(_translate("BaseWindow", "Create starter.."))
+        self.actionAbout.setText(_translate("BaseWindow", "About..."))
+        self.actionTNMH_model.setText(_translate("BaseWindow", "Tg , Hodge, TNMH,,,"))
+        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
@@ -619,4 +654,5 @@ from ..data.signaledit.editsignalwidget import EditSignalWidget
 from ..data.valueeditwidget import ValueEditWidget
 from ..fit.fitwindow import QFitDialog
 from ..graphs.drawings import DrawingsWidget
+from ..lib.mdiarea import MdiAreaTile
 from ..nmr.t1widget import QT1Widget

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.rejected.connect(Dialog.reject)
+        self.buttonBox.accepted.connect(Dialog.accept) # type: ignore
+        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/dscfile_dialog.py

@@ -1,29 +1,113 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/dscfile_dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/dscfile_dialog.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")
-        Dialog.resize(962, 662)
-        self.gridLayout_2 = QtWidgets.QGridLayout(Dialog)
-        self.gridLayout_2.setObjectName("gridLayout_2")
-        self.buttonBox = QtWidgets.QDialogButtonBox(Dialog)
-        self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
-        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Apply|QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok|QtWidgets.QDialogButtonBox.Save)
-        self.buttonBox.setObjectName("buttonBox")
-        self.gridLayout_2.addWidget(self.buttonBox, 1, 1, 1, 1)
-        self.gridLayout_4 = QtWidgets.QGridLayout()
-        self.gridLayout_4.setContentsMargins(-1, 0, 0, -1)
-        self.gridLayout_4.setSpacing(3)
-        self.gridLayout_4.setObjectName("gridLayout_4")
-        self.cp_checkBox = QtWidgets.QCheckBox(Dialog)
+        Dialog.resize(1341, 799)
+        self.verticalLayout_5 = QtWidgets.QVBoxLayout(Dialog)
+        self.verticalLayout_5.setObjectName("verticalLayout_5")
+        self.splitter = QtWidgets.QSplitter(Dialog)
+        self.splitter.setOrientation(QtCore.Qt.Horizontal)
+        self.splitter.setObjectName("splitter")
+        self.verticalLayoutWidget = QtWidgets.QWidget(self.splitter)
+        self.verticalLayoutWidget.setObjectName("verticalLayoutWidget")
+        self.verticalLayout_4 = QtWidgets.QVBoxLayout(self.verticalLayoutWidget)
+        self.verticalLayout_4.setContentsMargins(6, 6, 6, 6)
+        self.verticalLayout_4.setObjectName("verticalLayout_4")
+        self.groupBox = QtWidgets.QGroupBox(self.verticalLayoutWidget)
+        self.groupBox.setFlat(False)
+        self.groupBox.setObjectName("groupBox")
+        self.verticalLayout = QtWidgets.QVBoxLayout(self.groupBox)
+        self.verticalLayout.setContentsMargins(6, 6, 6, 6)
+        self.verticalLayout.setObjectName("verticalLayout")
+        self.step_listWidget = QtWidgets.QListWidget(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Minimum)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.step_listWidget.sizePolicy().hasHeightForWidth())
+        self.step_listWidget.setSizePolicy(sizePolicy)
+        self.step_listWidget.setMinimumSize(QtCore.QSize(0, 0))
+        self.step_listWidget.setObjectName("step_listWidget")
+        self.verticalLayout.addWidget(self.step_listWidget)
+        self.verticalLayout_4.addWidget(self.groupBox)
+        self.groupBox_2 = QtWidgets.QGroupBox(self.verticalLayoutWidget)
+        self.groupBox_2.setObjectName("groupBox_2")
+        self.verticalLayout_2 = QtWidgets.QVBoxLayout(self.groupBox_2)
+        self.verticalLayout_2.setContentsMargins(6, 6, 6, 6)
+        self.verticalLayout_2.setObjectName("verticalLayout_2")
+        self.groupBox_4 = QtWidgets.QGroupBox(self.groupBox_2)
+        self.groupBox_4.setObjectName("groupBox_4")
+        self.verticalLayout_6 = QtWidgets.QVBoxLayout(self.groupBox_4)
+        self.verticalLayout_6.setContentsMargins(6, 6, 6, 6)
+        self.verticalLayout_6.setObjectName("verticalLayout_6")
+        self.empty_label = QtWidgets.QLabel(self.groupBox_4)
+        self.empty_label.setObjectName("empty_label")
+        self.verticalLayout_6.addWidget(self.empty_label)
+        self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
+        self.horizontalLayout_2.setSpacing(3)
+        self.horizontalLayout_2.setObjectName("horizontalLayout_2")
+        self.loadempty_button = QtWidgets.QPushButton(self.groupBox_4)
+        self.loadempty_button.setObjectName("loadempty_button")
+        self.horizontalLayout_2.addWidget(self.loadempty_button)
+        self.delempty_button = QtWidgets.QPushButton(self.groupBox_4)
+        self.delempty_button.setObjectName("delempty_button")
+        self.horizontalLayout_2.addWidget(self.delempty_button)
+        self.verticalLayout_6.addLayout(self.horizontalLayout_2)
+        self.verticalLayout_2.addWidget(self.groupBox_4)
+        self.groupBox_5 = QtWidgets.QGroupBox(self.groupBox_2)
+        self.groupBox_5.setObjectName("groupBox_5")
+        self.verticalLayout_7 = QtWidgets.QVBoxLayout(self.groupBox_5)
+        self.verticalLayout_7.setContentsMargins(6, 6, 6, 6)
+        self.verticalLayout_7.setSpacing(3)
+        self.verticalLayout_7.setObjectName("verticalLayout_7")
+        self.none_radioButton = QtWidgets.QRadioButton(self.groupBox_5)
+        self.none_radioButton.setObjectName("none_radioButton")
+        self.buttonGroup = QtWidgets.QButtonGroup(Dialog)
+        self.buttonGroup.setObjectName("buttonGroup")
+        self.buttonGroup.addButton(self.none_radioButton)
+        self.verticalLayout_7.addWidget(self.none_radioButton)
+        self.isotherm_radioButton = QtWidgets.QRadioButton(self.groupBox_5)
+        self.isotherm_radioButton.setChecked(True)
+        self.isotherm_radioButton.setObjectName("isotherm_radioButton")
+        self.buttonGroup.addButton(self.isotherm_radioButton)
+        self.verticalLayout_7.addWidget(self.isotherm_radioButton)
+        self.slope_radioButton = QtWidgets.QRadioButton(self.groupBox_5)
+        self.slope_radioButton.setObjectName("slope_radioButton")
+        self.buttonGroup.addButton(self.slope_radioButton)
+        self.verticalLayout_7.addWidget(self.slope_radioButton)
+        self.widget = QtWidgets.QWidget(self.groupBox_5)
+        self.widget.setMinimumSize(QtCore.QSize(0, 33))
+        self.widget.setObjectName("widget")
+        self.horizontalLayout_3 = QtWidgets.QHBoxLayout(self.widget)
+        self.horizontalLayout_3.setContentsMargins(3, 3, 3, 3)
+        self.horizontalLayout_3.setObjectName("horizontalLayout_3")
+        self.limit1_lineedit = QtWidgets.QLineEdit(self.widget)
+        self.limit1_lineedit.setObjectName("limit1_lineedit")
+        self.horizontalLayout_3.addWidget(self.limit1_lineedit)
+        self.limit2_lineedit = QtWidgets.QLineEdit(self.widget)
+        self.limit2_lineedit.setText("")
+        self.limit2_lineedit.setObjectName("limit2_lineedit")
+        self.horizontalLayout_3.addWidget(self.limit2_lineedit)
+        self.verticalLayout_7.addWidget(self.widget)
+        self.verticalLayout_2.addWidget(self.groupBox_5)
+        self.verticalLayout_4.addWidget(self.groupBox_2)
+        self.groupBox_3 = QtWidgets.QGroupBox(self.verticalLayoutWidget)
+        self.groupBox_3.setObjectName("groupBox_3")
+        self.verticalLayout_3 = QtWidgets.QVBoxLayout(self.groupBox_3)
+        self.verticalLayout_3.setContentsMargins(6, 6, 6, 6)
+        self.verticalLayout_3.setObjectName("verticalLayout_3")
+        self.cp_checkBox = QtWidgets.QCheckBox(self.groupBox_3)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -31,36 +115,8 @@ class Ui_Dialog(object):
         self.cp_checkBox.setSizePolicy(sizePolicy)
         self.cp_checkBox.setChecked(True)
         self.cp_checkBox.setObjectName("cp_checkBox")
-        self.gridLayout_4.addWidget(self.cp_checkBox, 11, 0, 1, 4)
-        self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
-        self.horizontalLayout_2.setSpacing(3)
-        self.horizontalLayout_2.setObjectName("horizontalLayout_2")
-        self.loadempty_button = QtWidgets.QPushButton(Dialog)
-        self.loadempty_button.setObjectName("loadempty_button")
-        self.horizontalLayout_2.addWidget(self.loadempty_button)
-        self.delempty_button = QtWidgets.QPushButton(Dialog)
-        self.delempty_button.setObjectName("delempty_button")
-        self.horizontalLayout_2.addWidget(self.delempty_button)
-        self.gridLayout_4.addLayout(self.horizontalLayout_2, 5, 0, 1, 4)
-        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
-        self.gridLayout_4.addItem(spacerItem, 12, 0, 1, 1)
-        self.isotherm_radioButton = QtWidgets.QRadioButton(Dialog)
-        self.isotherm_radioButton.setChecked(True)
-        self.isotherm_radioButton.setObjectName("isotherm_radioButton")
-        self.buttonGroup = QtWidgets.QButtonGroup(Dialog)
-        self.buttonGroup.setObjectName("buttonGroup")
-        self.buttonGroup.addButton(self.isotherm_radioButton)
-        self.gridLayout_4.addWidget(self.isotherm_radioButton, 6, 1, 1, 1)
-        self.label_4 = QtWidgets.QLabel(Dialog)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Maximum)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.label_4.sizePolicy().hasHeightForWidth())
-        self.label_4.setSizePolicy(sizePolicy)
-        self.label_4.setStyleSheet("font-weight: bold")
-        self.label_4.setObjectName("label_4")
-        self.gridLayout_4.addWidget(self.label_4, 0, 0, 1, 4)
-        self.reference_tableWidget = QtWidgets.QTableWidget(Dialog)
+        self.verticalLayout_3.addWidget(self.cp_checkBox)
+        self.reference_tableWidget = QtWidgets.QTableWidget(self.groupBox_3)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Maximum)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -75,57 +131,11 @@ class Ui_Dialog(object):
         self.reference_tableWidget.horizontalHeader().setVisible(False)
         self.reference_tableWidget.horizontalHeader().setStretchLastSection(True)
         self.reference_tableWidget.verticalHeader().setVisible(False)
-        self.gridLayout_4.addWidget(self.reference_tableWidget, 9, 0, 1, 4)
-        self.step_listWidget = QtWidgets.QListWidget(Dialog)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Minimum)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.step_listWidget.sizePolicy().hasHeightForWidth())
-        self.step_listWidget.setSizePolicy(sizePolicy)
-        self.step_listWidget.setMinimumSize(QtCore.QSize(0, 0))
-        self.step_listWidget.setObjectName("step_listWidget")
-        self.gridLayout_4.addWidget(self.step_listWidget, 1, 0, 1, 4)
-        self.label = QtWidgets.QLabel(Dialog)
-        self.label.setObjectName("label")
-        self.gridLayout_4.addWidget(self.label, 6, 0, 1, 1)
-        self.slope_radioButton = QtWidgets.QRadioButton(Dialog)
-        self.slope_radioButton.setObjectName("slope_radioButton")
-        self.buttonGroup.addButton(self.slope_radioButton)
-        self.gridLayout_4.addWidget(self.slope_radioButton, 6, 2, 1, 1)
-        self.empty_label = QtWidgets.QLabel(Dialog)
-        self.empty_label.setObjectName("empty_label")
-        self.gridLayout_4.addWidget(self.empty_label, 4, 0, 1, 4)
-        self.label_3 = QtWidgets.QLabel(Dialog)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Maximum)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.label_3.sizePolicy().hasHeightForWidth())
-        self.label_3.setSizePolicy(sizePolicy)
-        self.label_3.setStyleSheet("font-weight: bold")
-        self.label_3.setObjectName("label_3")
-        self.gridLayout_4.addWidget(self.label_3, 8, 0, 1, 4)
-        self.label_2 = QtWidgets.QLabel(Dialog)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Maximum)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.label_2.sizePolicy().hasHeightForWidth())
-        self.label_2.setSizePolicy(sizePolicy)
-        self.label_2.setStyleSheet("font-weight: bold")
-        self.label_2.setObjectName("label_2")
-        self.gridLayout_4.addWidget(self.label_2, 3, 0, 1, 4)
-        self.line = QtWidgets.QFrame(Dialog)
-        self.line.setFrameShape(QtWidgets.QFrame.HLine)
-        self.line.setFrameShadow(QtWidgets.QFrame.Sunken)
-        self.line.setObjectName("line")
-        self.gridLayout_4.addWidget(self.line, 7, 0, 1, 4)
-        self.none_radioButton = QtWidgets.QRadioButton(Dialog)
-        self.none_radioButton.setObjectName("none_radioButton")
-        self.buttonGroup.addButton(self.none_radioButton)
-        self.gridLayout_4.addWidget(self.none_radioButton, 6, 3, 1, 1)
+        self.verticalLayout_3.addWidget(self.reference_tableWidget)
         self.horizontalLayout = QtWidgets.QHBoxLayout()
         self.horizontalLayout.setSpacing(3)
         self.horizontalLayout.setObjectName("horizontalLayout")
-        self.ref_add_pushButton = QtWidgets.QPushButton(Dialog)
+        self.ref_add_pushButton = QtWidgets.QPushButton(self.groupBox_3)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Maximum)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -133,7 +143,7 @@ class Ui_Dialog(object):
         self.ref_add_pushButton.setSizePolicy(sizePolicy)
         self.ref_add_pushButton.setObjectName("ref_add_pushButton")
         self.horizontalLayout.addWidget(self.ref_add_pushButton)
-        self.ref_remove_pushButton = QtWidgets.QPushButton(Dialog)
+        self.ref_remove_pushButton = QtWidgets.QPushButton(self.groupBox_3)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Maximum)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -141,16 +151,22 @@ class Ui_Dialog(object):
         self.ref_remove_pushButton.setSizePolicy(sizePolicy)
         self.ref_remove_pushButton.setObjectName("ref_remove_pushButton")
         self.horizontalLayout.addWidget(self.ref_remove_pushButton)
-        self.gridLayout_4.addLayout(self.horizontalLayout, 10, 0, 1, 4)
-        self.line_2 = QtWidgets.QFrame(Dialog)
-        self.line_2.setFrameShape(QtWidgets.QFrame.HLine)
-        self.line_2.setFrameShadow(QtWidgets.QFrame.Sunken)
-        self.line_2.setObjectName("line_2")
-        self.gridLayout_4.addWidget(self.line_2, 2, 0, 1, 4)
-        self.gridLayout_2.addLayout(self.gridLayout_4, 0, 0, 1, 1)
-        self.gridLayout = QtWidgets.QGridLayout()
+        self.verticalLayout_3.addLayout(self.horizontalLayout)
+        self.verticalLayout_4.addWidget(self.groupBox_3)
+        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
+        self.verticalLayout_4.addItem(spacerItem)
+        self.buttonBox = QtWidgets.QDialogButtonBox(self.verticalLayoutWidget)
+        self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
+        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Apply|QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok|QtWidgets.QDialogButtonBox.Save)
+        self.buttonBox.setCenterButtons(True)
+        self.buttonBox.setObjectName("buttonBox")
+        self.verticalLayout_4.addWidget(self.buttonBox)
+        self.layoutWidget = QtWidgets.QWidget(self.splitter)
+        self.layoutWidget.setObjectName("layoutWidget")
+        self.gridLayout = QtWidgets.QGridLayout(self.layoutWidget)
+        self.gridLayout.setContentsMargins(0, 0, 0, 0)
         self.gridLayout.setObjectName("gridLayout")
-        self.raw_graph = PlotWidget(Dialog)
+        self.raw_graph = NMRPlotWidget(self.layoutWidget)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -159,7 +175,7 @@ class Ui_Dialog(object):
         self.raw_graph.setMinimumSize(QtCore.QSize(300, 200))
         self.raw_graph.setObjectName("raw_graph")
         self.gridLayout.addWidget(self.raw_graph, 0, 0, 1, 1)
-        self.calib_graph = PlotWidget(Dialog)
+        self.calib_graph = NMRPlotWidget(self.layoutWidget)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -168,7 +184,7 @@ class Ui_Dialog(object):
         self.calib_graph.setMinimumSize(QtCore.QSize(300, 200))
         self.calib_graph.setObjectName("calib_graph")
         self.gridLayout.addWidget(self.calib_graph, 1, 0, 1, 1)
-        self.baseline_graph = PlotWidget(Dialog)
+        self.baseline_graph = NMRPlotWidget(self.layoutWidget)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -177,7 +193,7 @@ class Ui_Dialog(object):
         self.baseline_graph.setMinimumSize(QtCore.QSize(300, 200))
         self.baseline_graph.setObjectName("baseline_graph")
         self.gridLayout.addWidget(self.baseline_graph, 0, 1, 1, 1)
-        self.end_graph = PlotWidget(Dialog)
+        self.end_graph = NMRPlotWidget(self.layoutWidget)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -186,28 +202,30 @@ class Ui_Dialog(object):
         self.end_graph.setMinimumSize(QtCore.QSize(0, 0))
         self.end_graph.setObjectName("end_graph")
         self.gridLayout.addWidget(self.end_graph, 1, 1, 1, 1)
-        self.gridLayout_2.addLayout(self.gridLayout, 0, 1, 1, 1)
+        self.verticalLayout_5.addWidget(self.splitter)
 
         self.retranslateUi(Dialog)
-        self.buttonBox.accepted.connect(Dialog.accept)
-        self.buttonBox.rejected.connect(Dialog.reject)
+        self.buttonBox.accepted.connect(Dialog.accept) # type: ignore
+        self.buttonBox.rejected.connect(Dialog.reject) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(Dialog)
 
     def retranslateUi(self, Dialog):
         _translate = QtCore.QCoreApplication.translate
         Dialog.setWindowTitle(_translate("Dialog", "Read DSC  file"))
-        self.cp_checkBox.setText(_translate("Dialog", "Convert to heat capacity"))
+        self.groupBox.setTitle(_translate("Dialog", "Detected steps"))
+        self.groupBox_2.setTitle(_translate("Dialog", "Baseline corrections"))
+        self.groupBox_4.setTitle(_translate("Dialog", "Empty measurement"))
+        self.empty_label.setText(_translate("Dialog", "No emtpy measurement"))
         self.loadempty_button.setText(_translate("Dialog", "Load empty"))
         self.delempty_button.setText(_translate("Dialog", "Remove empty"))
-        self.isotherm_radioButton.setText(_translate("Dialog", "Isotherms"))
-        self.label_4.setText(_translate("Dialog", "Detected steps"))
-        self.label.setText(_translate("Dialog", "Slope"))
-        self.slope_radioButton.setText(_translate("Dialog", "Initial slope"))
-        self.empty_label.setText(_translate("Dialog", "Empty measurement"))
-        self.label_3.setText(_translate("Dialog", "Calibration"))
-        self.label_2.setText(_translate("Dialog", "Baseline"))
+        self.groupBox_5.setTitle(_translate("Dialog", "Slope correction"))
         self.none_radioButton.setText(_translate("Dialog", "None"))
+        self.isotherm_radioButton.setText(_translate("Dialog", "Isotherms"))
+        self.slope_radioButton.setText(_translate("Dialog", "Curve slope"))
+        self.limit1_lineedit.setPlaceholderText(_translate("Dialog", "start (in min)"))
+        self.limit2_lineedit.setPlaceholderText(_translate("Dialog", "stop (in min)"))
+        self.groupBox_3.setTitle(_translate("Dialog", "References"))
+        self.cp_checkBox.setText(_translate("Dialog", "Use reference to convert to heat capacity"))
         self.ref_add_pushButton.setText(_translate("Dialog", "Add reference"))
         self.ref_remove_pushButton.setText(_translate("Dialog", "Remove reference"))
-
-from pyqtgraph import PlotWidget
+from ..lib.graph_items import NMRPlotWidget

src/gui_qt/_py/eval_expr_dialog.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/eval_expr_dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/eval_expr_dialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.2
 #
-# 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
@@ -36,14 +37,14 @@ class Ui_CalcDialog(object):
         self.label_2 = QtWidgets.QLabel(self.page)
         self.label_2.setObjectName("label_2")
         self.verticalLayout_2.addWidget(self.label_2)
-        self.listWidget = QtWidgets.QListWidget(self.page)
+        self.listWidget = QListWidgetSelect(self.page)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.listWidget.sizePolicy().hasHeightForWidth())
         self.listWidget.setSizePolicy(sizePolicy)
         self.listWidget.setEditTriggers(QtWidgets.QAbstractItemView.NoEditTriggers)
-        self.listWidget.setSelectionMode(QtWidgets.QAbstractItemView.SingleSelection)
+        self.listWidget.setSelectionMode(QtWidgets.QAbstractItemView.ExtendedSelection)
         self.listWidget.setObjectName("listWidget")
         self.verticalLayout_2.addWidget(self.listWidget)
         self.overwrite_checkbox = QtWidgets.QCheckBox(self.page)
@@ -202,7 +203,7 @@ class Ui_CalcDialog(object):
         self.label_8.setBuddy(self.line_doubleSpinBox)
 
         self.retranslateUi(CalcDialog)
-        self.stackedWidget.setCurrentIndex(2)
+        self.stackedWidget.setCurrentIndex(0)
         QtCore.QMetaObject.connectSlotsByName(CalcDialog)
         CalcDialog.setTabOrder(self.calc_edit, self.listWidget)
         CalcDialog.setTabOrder(self.listWidget, self.overwrite_checkbox)
@@ -237,4 +238,5 @@ class Ui_CalcDialog(object):
         self.label_11.setText(_translate("CalcDialog", "Style"))
         self.label.setText(_translate("CalcDialog", "Expressions are evaluated line by line and change previous values"))
 from ..lib.delegates import ColorListEditor, LineStyleEditor, SymbolStyleEditor
+from ..lib.listwidget import QListWidgetSelect
 from ..lib.namespace import QNamespaceWidget

src/gui_qt/_py/fcreader.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/fcreader.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/fcreader.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.10
 #
-# 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
@@ -47,6 +48,7 @@ class Ui_FCEval_dialog(object):
         self.verticalLayout.addWidget(self.input_box)
         self.region_box = QtWidgets.QGroupBox(FCEval_dialog)
         self.region_box.setCheckable(True)
+        self.region_box.setChecked(False)
         self.region_box.setObjectName("region_box")
         self.horizontalLayout = QtWidgets.QHBoxLayout(self.region_box)
         self.horizontalLayout.setContentsMargins(3, 3, 3, 3)
@@ -139,6 +141,7 @@ class Ui_FCEval_dialog(object):
         self.line.setObjectName("line")
         self.gridLayout.addWidget(self.line, 2, 0, 1, 2)
         self.graph_comboBox = QtWidgets.QComboBox(self.out_box)
+        self.graph_comboBox.setEnabled(False)
         self.graph_comboBox.setObjectName("graph_comboBox")
         self.gridLayout.addWidget(self.graph_comboBox, 3, 1, 1, 1)
         self.graph_checkbox = QtWidgets.QCheckBox(self.out_box)
@@ -167,8 +170,8 @@ class Ui_FCEval_dialog(object):
         self.label_6.setBuddy(self.m0_cb)
 
         self.retranslateUi(FCEval_dialog)
-        self.buttonBox.accepted.connect(FCEval_dialog.accept)
-        self.buttonBox.rejected.connect(FCEval_dialog.reject)
+        self.buttonBox.accepted.connect(FCEval_dialog.accept) # type: ignore
+        self.buttonBox.rejected.connect(FCEval_dialog.reject) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(FCEval_dialog)
 
     def retranslateUi(self, FCEval_dialog):
@@ -178,7 +181,7 @@ class Ui_FCEval_dialog(object):
         self.file_pushbutton.setText(_translate("FCEval_dialog", "Add HDF files..."))
         self.dir_pushbutton.setText(_translate("FCEval_dialog", "Add directory..."))
         self.overwrite_cb.setText(_translate("FCEval_dialog", "Overwrite prev. data"))
-        self.region_box.setTitle(_translate("FCEval_dialog", "Evaluate region (empty values default to start/end)"))
+        self.region_box.setTitle(_translate("FCEval_dialog", "Evaluate region (empty values default to values of the script)"))
         self.start_lineedit.setPlaceholderText(_translate("FCEval_dialog", "start pos in µs"))
         self.stop_lineedit.setPlaceholderText(_translate("FCEval_dialog", "end pos in µs"))
         self.fit_box.setTitle(_translate("FCEval_dialog", "Fit equation"))

src/gui_qt/_py/fitcreationdialog.py

@@ -2,7 +2,7 @@
 
 # Form implementation generated from reading ui file 'resources/_ui/fitcreationdialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.15.4
+# 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.
@@ -51,9 +51,8 @@ class Ui_Dialog(object):
         self.verticalLayout_6 = QtWidgets.QVBoxLayout(self.namespace_box)
         self.verticalLayout_6.setObjectName("verticalLayout_6")
         self.tabWidget.addTab(self.namespace_box, "")
-        self.plainTextEdit = CodeEditor(self.splitter)
-        self.plainTextEdit.setEnabled(True)
-        self.plainTextEdit.setObjectName("plainTextEdit")
+        self.editor = EditorWidget(self.splitter)
+        self.editor.setObjectName("editor")
         self.verticalLayout.addWidget(self.splitter)
         self.buttonBox = QtWidgets.QDialogButtonBox(Dialog)
         self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
@@ -63,8 +62,8 @@ class Ui_Dialog(object):
 
         self.retranslateUi(Dialog)
         self.tabWidget.setCurrentIndex(0)
-        self.buttonBox.accepted.connect(Dialog.accept)
-        self.buttonBox.rejected.connect(Dialog.reject)
+        self.buttonBox.accepted.connect(Dialog.accept) # type: ignore
+        self.buttonBox.rejected.connect(Dialog.reject) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(Dialog)
 
     def retranslateUi(self, Dialog):
@@ -74,4 +73,4 @@ class Ui_Dialog(object):
         self.tabWidget.setTabText(self.tabWidget.indexOf(self.args_box), _translate("Dialog", "Variables"))
         self.tabWidget.setTabText(self.tabWidget.indexOf(self.kwargs_box), _translate("Dialog", "Multiple choice"))
         self.tabWidget.setTabText(self.tabWidget.indexOf(self.namespace_box), _translate("Dialog", "Available Functions"))
-from ..lib.codeeditor import CodeEditor
+from ..lib.codeeditor import EditorWidget

src/gui_qt/_py/fitdialog.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/fitdialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/fitdialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.2
 #
-# 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
@@ -37,7 +38,6 @@ class Ui_FitDialog(object):
         self.weight_combobox.addItem("")
         self.weight_combobox.addItem("")
         self.weight_combobox.addItem("")
-        self.weight_combobox.addItem("")
         self.gridLayout_2.addWidget(self.weight_combobox, 6, 1, 1, 1)
         self.newmodel_button = QtWidgets.QPushButton(self.scrollAreaWidgetContents_2)
         self.newmodel_button.setEnabled(False)
@@ -143,7 +143,6 @@ class Ui_FitDialog(object):
         self.weight_combobox.setItemText(1, _translate("FitDialog", "y"))
         self.weight_combobox.setItemText(2, _translate("FitDialog", "y²"))
         self.weight_combobox.setItemText(3, _translate("FitDialog", "Δy"))
-        self.weight_combobox.setItemText(4, _translate("FitDialog", "log(y)"))
         self.newmodel_button.setText(_translate("FitDialog", "New model"))
         self.deletemodel_button.setText(_translate("FitDialog", "Delete model"))
         self.label_3.setText(_translate("FitDialog", "Weight"))

src/gui_qt/_py/fitmodelwidget.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/fitmodelwidget.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/fitmodelwidget.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.10
 #
-# 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
@@ -13,7 +14,7 @@ from PyQt5 import QtCore, QtGui, QtWidgets
 class Ui_FitParameter(object):
     def setupUi(self, FitParameter):
         FitParameter.setObjectName("FitParameter")
-        FitParameter.resize(365, 78)
+        FitParameter.resize(365, 66)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -36,28 +37,24 @@ class Ui_FitParameter(object):
         self.parametername.setObjectName("parametername")
         self.horizontalLayout_2.addWidget(self.parametername)
         self.parameter_line = LineEdit(FitParameter)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.parameter_line.sizePolicy().hasHeightForWidth())
         self.parameter_line.setSizePolicy(sizePolicy)
+        self.parameter_line.setMaximumSize(QtCore.QSize(160, 16777215))
         self.parameter_line.setText("")
         self.parameter_line.setObjectName("parameter_line")
         self.horizontalLayout_2.addWidget(self.parameter_line)
-        spacerItem = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
-        self.horizontalLayout_2.addItem(spacerItem)
         self.fixed_check = QtWidgets.QCheckBox(FitParameter)
         self.fixed_check.setObjectName("fixed_check")
         self.horizontalLayout_2.addWidget(self.fixed_check)
         self.global_checkbox = QtWidgets.QCheckBox(FitParameter)
         self.global_checkbox.setObjectName("global_checkbox")
         self.horizontalLayout_2.addWidget(self.global_checkbox)
-        self.toolButton = QtWidgets.QToolButton(FitParameter)
-        self.toolButton.setText("")
-        self.toolButton.setPopupMode(QtWidgets.QToolButton.InstantPopup)
-        self.toolButton.setArrowType(QtCore.Qt.RightArrow)
-        self.toolButton.setObjectName("toolButton")
-        self.horizontalLayout_2.addWidget(self.toolButton)
+        self.reset_button = QtWidgets.QPushButton(FitParameter)
+        self.reset_button.setObjectName("reset_button")
+        self.horizontalLayout_2.addWidget(self.reset_button)
         self.verticalLayout.addLayout(self.horizontalLayout_2)
         self.frame = QtWidgets.QFrame(FitParameter)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Maximum)
@@ -89,6 +86,7 @@ class Ui_FitParameter(object):
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.lineEdit.sizePolicy().hasHeightForWidth())
         self.lineEdit.setSizePolicy(sizePolicy)
+        self.lineEdit.setMaximumSize(QtCore.QSize(100, 16777215))
         self.lineEdit.setText("")
         self.lineEdit.setFrame(True)
         self.lineEdit.setAlignment(QtCore.Qt.AlignLeading|QtCore.Qt.AlignLeft|QtCore.Qt.AlignVCenter)
@@ -107,6 +105,7 @@ class Ui_FitParameter(object):
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.lineEdit_2.sizePolicy().hasHeightForWidth())
         self.lineEdit_2.setSizePolicy(sizePolicy)
+        self.lineEdit_2.setMaximumSize(QtCore.QSize(100, 16777215))
         self.lineEdit_2.setText("")
         self.lineEdit_2.setFrame(True)
         self.lineEdit_2.setObjectName("lineEdit_2")
@@ -129,6 +128,7 @@ class Ui_FitParameter(object):
         self.parameter_line.setPlaceholderText(_translate("FitParameter", "0"))
         self.fixed_check.setText(_translate("FitParameter", "Fix"))
         self.global_checkbox.setText(_translate("FitParameter", "Global"))
+        self.reset_button.setText(_translate("FitParameter", "Use global"))
         self.lineEdit.setToolTip(_translate("FitParameter", "<html><head/><body><p>Lower bound. Same bound is used for all data. Leave empty for no boundary condition.</p></body></html>"))
         self.label_3.setText(_translate("FitParameter", "Textlabel"))
         self.lineEdit_2.setToolTip(_translate("FitParameter", "<html><head/><body><p>Upper bound. Same bound is used for all data. Leave empty for no boundary condition.</p></body></html>"))

src/gui_qt/_py/fitresult.py

@@ -1,8 +1,8 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file './resources/_ui/fitresult.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/fitresult.ui'
 #
-# Created by: PyQt5 UI code generator 5.15.4
+# 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.
@@ -14,117 +14,69 @@ from PyQt5 import QtCore, QtGui, QtWidgets
 class Ui_Dialog(object):
     def setupUi(self, Dialog):
         Dialog.setObjectName("Dialog")
-        Dialog.resize(817, 584)
+        Dialog.resize(969, 974)
         self.gridLayout = QtWidgets.QGridLayout(Dialog)
         self.gridLayout.setObjectName("gridLayout")
-        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.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)
-        self.gridLayout_2.setContentsMargins(3, 3, 3, 3)
-        self.gridLayout_2.setSpacing(3)
-        self.gridLayout_2.setObjectName("gridLayout_2")
-        self.graph_checkBox = QtWidgets.QCheckBox(self.groupBox)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.graph_checkBox.sizePolicy().hasHeightForWidth())
-        self.graph_checkBox.setSizePolicy(sizePolicy)
-        self.graph_checkBox.setChecked(True)
-        self.graph_checkBox.setObjectName("graph_checkBox")
-        self.gridLayout_2.addWidget(self.graph_checkBox, 1, 1, 1, 1)
-        self.graph_comboBox = QtWidgets.QComboBox(self.groupBox)
-        self.graph_comboBox.setEnabled(False)
-        self.graph_comboBox.setObjectName("graph_comboBox")
-        self.gridLayout_2.addWidget(self.graph_comboBox, 1, 2, 1, 1)
-        self.curve_checkbox = QtWidgets.QCheckBox(self.groupBox)
-        self.curve_checkbox.setChecked(True)
-        self.curve_checkbox.setObjectName("curve_checkbox")
-        self.gridLayout_2.addWidget(self.curve_checkbox, 0, 0, 1, 1)
-        self.partial_checkBox = QtWidgets.QCheckBox(self.groupBox)
-        self.partial_checkBox.setObjectName("partial_checkBox")
-        self.gridLayout_2.addWidget(self.partial_checkBox, 1, 0, 1, 1)
-        self.parameter_checkbox = QtWidgets.QCheckBox(self.groupBox)
-        self.parameter_checkbox.setChecked(True)
-        self.parameter_checkbox.setObjectName("parameter_checkbox")
-        self.gridLayout_2.addWidget(self.parameter_checkbox, 0, 1, 1, 1)
-        self.gridLayout.addWidget(self.groupBox, 5, 0, 1, 2)
-        self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
-        self.horizontalLayout_2.setSpacing(3)
-        self.horizontalLayout_2.setObjectName("horizontalLayout_2")
-        self.reject_fit_checkBox = QtWidgets.QCheckBox(Dialog)
-        self.reject_fit_checkBox.setObjectName("reject_fit_checkBox")
-        self.horizontalLayout_2.addWidget(self.reject_fit_checkBox)
-        self.del_prev_checkBox = QtWidgets.QCheckBox(Dialog)
-        self.del_prev_checkBox.setObjectName("del_prev_checkBox")
-        self.horizontalLayout_2.addWidget(self.del_prev_checkBox)
-        self.gridLayout.addLayout(self.horizontalLayout_2, 2, 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.stack = QtWidgets.QToolBox(Dialog)
+        self.stack = QtWidgets.QTabWidget(Dialog)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.stack.sizePolicy().hasHeightForWidth())
         self.stack.setSizePolicy(sizePolicy)
         self.stack.setObjectName("stack")
-        self.page = QtWidgets.QWidget()
-        self.page.setGeometry(QtCore.QRect(0, 0, 399, 346))
-        self.page.setObjectName("page")
-        self.gridLayout_3 = QtWidgets.QGridLayout(self.page)
-        self.gridLayout_3.setContentsMargins(3, 3, 3, 3)
+        self.stackPage1 = QtWidgets.QWidget()
+        self.stackPage1.setObjectName("stackPage1")
+        self.gridLayout_3 = QtWidgets.QGridLayout(self.stackPage1)
+        self.gridLayout_3.setContentsMargins(6, 3, 6, 3)
         self.gridLayout_3.setSpacing(3)
         self.gridLayout_3.setObjectName("gridLayout_3")
-        self.logy_box = QtWidgets.QCheckBox(self.page)
-        self.logy_box.setLayoutDirection(QtCore.Qt.RightToLeft)
-        self.logy_box.setObjectName("logy_box")
-        self.gridLayout_3.addWidget(self.logy_box, 2, 1, 1, 1)
-        self.logx_box = QtWidgets.QCheckBox(self.page)
-        self.logx_box.setLayoutDirection(QtCore.Qt.RightToLeft)
+        spacerItem = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
+        self.gridLayout_3.addItem(spacerItem, 2, 3, 1, 1)
+        self.autoscale_box = QtWidgets.QToolButton(self.stackPage1)
+        self.autoscale_box.setObjectName("autoscale_box")
+        self.gridLayout_3.addWidget(self.autoscale_box, 2, 4, 1, 1)
+        spacerItem1 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
+        self.gridLayout_3.addItem(spacerItem1, 2, 1, 1, 1)
+        self.verticalGroupBox_2 = QtWidgets.QGroupBox(self.stackPage1)
+        self.verticalGroupBox_2.setObjectName("verticalGroupBox_2")
+        self.verticalLayout_4 = QtWidgets.QVBoxLayout(self.verticalGroupBox_2)
+        self.verticalLayout_4.setObjectName("verticalLayout_4")
+        self.logx_box = QtWidgets.QCheckBox(self.verticalGroupBox_2)
+        self.logx_box.setLayoutDirection(QtCore.Qt.LeftToRight)
         self.logx_box.setObjectName("logx_box")
-        self.gridLayout_3.addWidget(self.logx_box, 2, 0, 1, 1)
-        self.graphicsView = GraphicsLayoutWidget(self.page)
+        self.verticalLayout_4.addWidget(self.logx_box)
+        self.logy_box = QtWidgets.QCheckBox(self.verticalGroupBox_2)
+        self.logy_box.setLayoutDirection(QtCore.Qt.LeftToRight)
+        self.logy_box.setObjectName("logy_box")
+        self.verticalLayout_4.addWidget(self.logy_box)
+        self.gridLayout_3.addWidget(self.verticalGroupBox_2, 2, 2, 1, 1)
+        self.verticalGroupBox = QtWidgets.QGroupBox(self.stackPage1)
+        self.verticalGroupBox.setObjectName("verticalGroupBox")
+        self.verticalLayout = QtWidgets.QVBoxLayout(self.verticalGroupBox)
+        self.verticalLayout.setObjectName("verticalLayout")
+        self.rel_dev_button = QtWidgets.QRadioButton(self.verticalGroupBox)
+        self.rel_dev_button.setObjectName("rel_dev_button")
+        self.buttonGroup = QtWidgets.QButtonGroup(Dialog)
+        self.buttonGroup.setObjectName("buttonGroup")
+        self.buttonGroup.addButton(self.rel_dev_button)
+        self.verticalLayout.addWidget(self.rel_dev_button)
+        self.abs_dev_button = QtWidgets.QRadioButton(self.verticalGroupBox)
+        self.abs_dev_button.setChecked(True)
+        self.abs_dev_button.setObjectName("abs_dev_button")
+        self.buttonGroup.addButton(self.abs_dev_button)
+        self.verticalLayout.addWidget(self.abs_dev_button)
+        self.gridLayout_3.addWidget(self.verticalGroupBox, 2, 0, 1, 1)
+        self.graphicsView = GraphicsLayoutWidget(self.stackPage1)
         self.graphicsView.setObjectName("graphicsView")
-        self.gridLayout_3.addWidget(self.graphicsView, 0, 0, 1, 2)
-        self.stack.addItem(self.page, "")
-        self.page_2 = QtWidgets.QWidget()
-        self.page_2.setGeometry(QtCore.QRect(0, 0, 399, 346))
-        self.page_2.setObjectName("page_2")
-        self.verticalLayout_2 = QtWidgets.QVBoxLayout(self.page_2)
+        self.gridLayout_3.addWidget(self.graphicsView, 0, 0, 1, 5)
+        self.stack.addTab(self.stackPage1, "")
+        self.stackPage2 = QtWidgets.QWidget()
+        self.stackPage2.setObjectName("stackPage2")
+        self.verticalLayout_2 = QtWidgets.QVBoxLayout(self.stackPage2)
         self.verticalLayout_2.setContentsMargins(3, 3, 3, 3)
         self.verticalLayout_2.setSpacing(3)
         self.verticalLayout_2.setObjectName("verticalLayout_2")
-        self.stats_tableWidget = QtWidgets.QTableWidget(self.page_2)
+        self.stats_tableWidget = QtWidgets.QTableWidget(self.stackPage2)
         self.stats_tableWidget.setFrameShape(QtWidgets.QFrame.Box)
         self.stats_tableWidget.setGridStyle(QtCore.Qt.NoPen)
         self.stats_tableWidget.setColumnCount(1)
@@ -133,15 +85,14 @@ class Ui_Dialog(object):
         self.stats_tableWidget.horizontalHeader().setVisible(False)
         self.stats_tableWidget.horizontalHeader().setSortIndicatorShown(True)
         self.verticalLayout_2.addWidget(self.stats_tableWidget)
-        self.stack.addItem(self.page_2, "")
-        self.page_3 = QtWidgets.QWidget()
-        self.page_3.setGeometry(QtCore.QRect(0, 0, 399, 346))
-        self.page_3.setObjectName("page_3")
-        self.verticalLayout_3 = QtWidgets.QVBoxLayout(self.page_3)
+        self.stack.addTab(self.stackPage2, "")
+        self.stackPage3 = QtWidgets.QWidget()
+        self.stackPage3.setObjectName("stackPage3")
+        self.verticalLayout_3 = QtWidgets.QVBoxLayout(self.stackPage3)
         self.verticalLayout_3.setContentsMargins(3, 3, 3, 3)
         self.verticalLayout_3.setSpacing(3)
         self.verticalLayout_3.setObjectName("verticalLayout_3")
-        self.corr_tableWidget = QtWidgets.QTableWidget(self.page_3)
+        self.corr_tableWidget = QtWidgets.QTableWidget(self.stackPage3)
         self.corr_tableWidget.setFrameShape(QtWidgets.QFrame.Box)
         self.corr_tableWidget.setEditTriggers(QtWidgets.QAbstractItemView.NoEditTriggers)
         self.corr_tableWidget.setGridStyle(QtCore.Qt.NoPen)
@@ -159,28 +110,161 @@ class Ui_Dialog(object):
         self.corr_tableWidget.horizontalHeader().setStretchLastSection(True)
         self.corr_tableWidget.verticalHeader().setVisible(False)
         self.verticalLayout_3.addWidget(self.corr_tableWidget)
-        self.stack.addItem(self.page_3, "")
-        self.gridLayout.addWidget(self.stack, 0, 1, 3, 1)
+        self.stack.addTab(self.stackPage3, "")
+        self.gridLayout.addWidget(self.stack, 0, 1, 5, 1)
+        self.param_tableWidget = QtWidgets.QTableWidget(Dialog)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Expanding)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.param_tableWidget.sizePolicy().hasHeightForWidth())
+        self.param_tableWidget.setSizePolicy(sizePolicy)
+        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.NoSelection)
+        self.param_tableWidget.setColumnCount(1)
+        self.param_tableWidget.setObjectName("param_tableWidget")
+        self.param_tableWidget.setRowCount(0)
+        self.param_tableWidget.horizontalHeader().setVisible(False)
+        self.param_tableWidget.horizontalHeader().setStretchLastSection(True)
+        self.gridLayout.addWidget(self.param_tableWidget, 1, 0, 1, 1)
+        self.del_prev_checkBox = QtWidgets.QCheckBox(Dialog)
+        self.del_prev_checkBox.setObjectName("del_prev_checkBox")
+        self.gridLayout.addWidget(self.del_prev_checkBox, 3, 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, 5, 0, 1, 2)
+        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.reject_fit_checkBox = QtWidgets.QCheckBox(Dialog)
+        self.reject_fit_checkBox.setObjectName("reject_fit_checkBox")
+        self.gridLayout.addWidget(self.reject_fit_checkBox, 2, 0, 1, 1)
+        self.groupBox = QtWidgets.QGroupBox(Dialog)
+        self.groupBox.setObjectName("groupBox")
+        self.gridLayout_2 = QtWidgets.QGridLayout(self.groupBox)
+        self.gridLayout_2.setContentsMargins(3, 3, 3, 3)
+        self.gridLayout_2.setSpacing(3)
+        self.gridLayout_2.setObjectName("gridLayout_2")
+        self.graph_comboBox = QtWidgets.QComboBox(self.groupBox)
+        self.graph_comboBox.setEnabled(False)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.graph_comboBox.sizePolicy().hasHeightForWidth())
+        self.graph_comboBox.setSizePolicy(sizePolicy)
+        self.graph_comboBox.setObjectName("graph_comboBox")
+        self.gridLayout_2.addWidget(self.graph_comboBox, 1, 7, 1, 1)
+        self.minx_line = QtWidgets.QLineEdit(self.groupBox)
+        self.minx_line.setEnabled(False)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.minx_line.sizePolicy().hasHeightForWidth())
+        self.minx_line.setSizePolicy(sizePolicy)
+        self.minx_line.setObjectName("minx_line")
+        self.gridLayout_2.addWidget(self.minx_line, 1, 1, 1, 1)
+        self.extrapolate_box = QtWidgets.QCheckBox(self.groupBox)
+        self.extrapolate_box.setObjectName("extrapolate_box")
+        self.gridLayout_2.addWidget(self.extrapolate_box, 1, 0, 1, 1)
+        self.numx_line = QtWidgets.QLineEdit(self.groupBox)
+        self.numx_line.setEnabled(False)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.numx_line.sizePolicy().hasHeightForWidth())
+        self.numx_line.setSizePolicy(sizePolicy)
+        self.numx_line.setObjectName("numx_line")
+        self.gridLayout_2.addWidget(self.numx_line, 1, 3, 1, 1)
+        self.graph_checkBox = QtWidgets.QCheckBox(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.graph_checkBox.sizePolicy().hasHeightForWidth())
+        self.graph_checkBox.setSizePolicy(sizePolicy)
+        self.graph_checkBox.setChecked(True)
+        self.graph_checkBox.setObjectName("graph_checkBox")
+        self.gridLayout_2.addWidget(self.graph_checkBox, 1, 6, 1, 1)
+        self.maxx_line = QtWidgets.QLineEdit(self.groupBox)
+        self.maxx_line.setEnabled(False)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.maxx_line.sizePolicy().hasHeightForWidth())
+        self.maxx_line.setSizePolicy(sizePolicy)
+        self.maxx_line.setObjectName("maxx_line")
+        self.gridLayout_2.addWidget(self.maxx_line, 1, 2, 1, 1)
+        self.line_2 = QtWidgets.QFrame(self.groupBox)
+        self.line_2.setFrameShape(QtWidgets.QFrame.VLine)
+        self.line_2.setFrameShadow(QtWidgets.QFrame.Sunken)
+        self.line_2.setObjectName("line_2")
+        self.gridLayout_2.addWidget(self.line_2, 0, 5, 2, 1)
+        self.newx_log_checkbox = QtWidgets.QCheckBox(self.groupBox)
+        self.newx_log_checkbox.setEnabled(False)
+        self.newx_log_checkbox.setObjectName("newx_log_checkbox")
+        self.gridLayout_2.addWidget(self.newx_log_checkbox, 1, 4, 1, 1)
+        self.horizontalLayout = QtWidgets.QHBoxLayout()
+        self.horizontalLayout.setObjectName("horizontalLayout")
+        self.curve_checkbox = QtWidgets.QCheckBox(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.curve_checkbox.sizePolicy().hasHeightForWidth())
+        self.curve_checkbox.setSizePolicy(sizePolicy)
+        self.curve_checkbox.setChecked(True)
+        self.curve_checkbox.setObjectName("curve_checkbox")
+        self.horizontalLayout.addWidget(self.curve_checkbox)
+        self.partial_checkBox = QtWidgets.QCheckBox(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.partial_checkBox.sizePolicy().hasHeightForWidth())
+        self.partial_checkBox.setSizePolicy(sizePolicy)
+        self.partial_checkBox.setObjectName("partial_checkBox")
+        self.horizontalLayout.addWidget(self.partial_checkBox)
+        self.gridLayout_2.addLayout(self.horizontalLayout, 0, 0, 1, 5)
+        self.parameter_checkbox = QtWidgets.QCheckBox(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.parameter_checkbox.sizePolicy().hasHeightForWidth())
+        self.parameter_checkbox.setSizePolicy(sizePolicy)
+        self.parameter_checkbox.setObjectName("parameter_checkbox")
+        self.gridLayout_2.addWidget(self.parameter_checkbox, 0, 6, 1, 2)
+        self.gridLayout.addWidget(self.groupBox, 7, 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, 8, 0, 1, 2)
 
         self.retranslateUi(Dialog)
         self.stack.setCurrentIndex(0)
-        self.stack.layout().setSpacing(0)
         QtCore.QMetaObject.connectSlotsByName(Dialog)
 
     def retranslateUi(self, Dialog):
         _translate = QtCore.QCoreApplication.translate
         Dialog.setWindowTitle(_translate("Dialog", "Fit results"))
-        self.groupBox.setTitle(_translate("Dialog", "Output"))
-        self.graph_checkBox.setText(_translate("Dialog", "New graph"))
-        self.curve_checkbox.setText(_translate("Dialog", "Plot fit curve"))
-        self.partial_checkBox.setText(_translate("Dialog", "Plot partial functions"))
-        self.parameter_checkbox.setText(_translate("Dialog", "Plot parameter"))
-        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.setItemText(self.stack.indexOf(self.page), _translate("Dialog", "Plot"))
-        self.stack.setItemText(self.stack.indexOf(self.page_2), _translate("Dialog", "Statistics"))
+        self.autoscale_box.setToolTip(_translate("Dialog", "Auto-scale graph for all sets"))
+        self.autoscale_box.setText(_translate("Dialog", "Autoscale all sets"))
+        self.verticalGroupBox_2.setTitle(_translate("Dialog", "Logarithmic axes"))
+        self.logx_box.setText(_translate("Dialog", "x axis"))
+        self.logy_box.setText(_translate("Dialog", "y axis"))
+        self.verticalGroupBox.setTitle(_translate("Dialog", "Residuals"))
+        self.rel_dev_button.setText(_translate("Dialog", "relative deviation"))
+        self.abs_dev_button.setText(_translate("Dialog", "absolute deviation"))
+        self.stack.setTabText(self.stack.indexOf(self.stackPage1), _translate("Dialog", "Plot"))
+        self.stack.setTabText(self.stack.indexOf(self.stackPage2), _translate("Dialog", "Statistics"))
         item = self.corr_tableWidget.horizontalHeaderItem(0)
         item.setText(_translate("Dialog", "Parameter 1"))
         item = self.corr_tableWidget.horizontalHeaderItem(1)
@@ -189,6 +273,21 @@ class Ui_Dialog(object):
         item.setText(_translate("Dialog", "Corr."))
         item = self.corr_tableWidget.horizontalHeaderItem(3)
         item.setText(_translate("Dialog", "Partial Corr."))
-        self.stack.setItemText(self.stack.indexOf(self.page_3), _translate("Dialog", "Correlations"))
+        self.stack.setTabText(self.stack.indexOf(self.stackPage3), _translate("Dialog", "Correlations"))
+        self.del_prev_checkBox.setText(_translate("Dialog", "Delete previous fits of this set"))
+        self.reject_fit_checkBox.setText(_translate("Dialog", "Reject this fit"))
+        self.groupBox.setTitle(_translate("Dialog", "Output"))
+        self.minx_line.setToolTip(_translate("Dialog", "Leave empty to start at lowest point"))
+        self.minx_line.setPlaceholderText(_translate("Dialog", "min x"))
+        self.extrapolate_box.setToolTip(_translate("Dialog", "Extrapolates only main function"))
+        self.extrapolate_box.setText(_translate("Dialog", "Extrapolate curves"))
+        self.numx_line.setPlaceholderText(_translate("Dialog", "# pts"))
+        self.graph_checkBox.setText(_translate("Dialog", "New graph for parameter"))
+        self.maxx_line.setToolTip(_translate("Dialog", "Leave empty to start at highest point"))
+        self.maxx_line.setPlaceholderText(_translate("Dialog", "max x"))
+        self.newx_log_checkbox.setText(_translate("Dialog", "log-spaced?"))
+        self.curve_checkbox.setText(_translate("Dialog", "Plot fit curve"))
+        self.partial_checkBox.setText(_translate("Dialog", "Plot partial functions"))
+        self.parameter_checkbox.setText(_translate("Dialog", "Plot parameter"))
 from ..lib.forms import ElideComboBox
 from pyqtgraph import GraphicsLayoutWidget

src/gui_qt/_py/graph.py

@@ -2,9 +2,10 @@
 
 # Form implementation generated from reading ui file 'resources/_ui/graph.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.10
 #
-# 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
@@ -196,19 +197,20 @@ 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)
         self.checkBox.setChecked(True)
         self.checkBox.setObjectName("checkBox")
         self.gridLayout.addWidget(self.checkBox, 0, 1, 1, 1)
-        self.graphic = PlotWidget(GraphWindow)
+        self.graphic = NMRPlotWidget(GraphWindow)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -269,7 +271,11 @@ class Ui_GraphWindow(object):
         self.label_4.setText(_translate("GraphWindow", "---"))
         self.apply_button.setText(_translate("GraphWindow", "Apply"))
         self.label_5.setText(_translate("GraphWindow", "Title"))
+        self.title_lineedit.setToolTip(_translate("GraphWindow", "<html><head/><body><p>Uses simple latex syntax, does not support italic/math environment. Sub-/superscripts need curly brackets.<br/></p><p>Example: \\alpha^{123}</p></body></html>"))
         self.label_6.setText(_translate("GraphWindow", "X Axis"))
+        self.xaxis_linedit.setToolTip(_translate("GraphWindow", "<html><head/><body><p>Uses simple latex syntax, does not support italic/math environment. Sub-/superscripts need curly brackets.<br/></p><p>Example: \\alpha^{123}</p></body></html>"))
         self.label_7.setText(_translate("GraphWindow", "Y Axis"))
+        self.yaxis_linedit.setToolTip(_translate("GraphWindow", "<html><head/><body><p>Uses simple latex syntax, does not support italic/math environment. Sub-/superscripts need curly brackets.<br/></p><p>Example: \\alpha^{123}</p></body></html>"))
         self.checkBox.setText(_translate("GraphWindow", "Show legend"))
-from pyqtgraph import PlotWidget
+from ..lib.graph_items import NMRPlotWidget
+from ..lib.listwidget import QListWidgetSelect

src/gui_qt/_py/integral_widget.py

@@ -1,8 +1,8 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file '/autohome/dominik/nmreval/src/resources/_ui/integral_widget.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/integral_widget.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.
@@ -26,7 +26,6 @@ class Ui_Form(object):
         self.set_combobox.setObjectName("set_combobox")
         self.verticalLayout.addWidget(self.set_combobox)
         self.treeWidget = QtWidgets.QTreeWidget(Form)
-        self.treeWidget.setEditTriggers(QtWidgets.QAbstractItemView.NoEditTriggers)
         self.treeWidget.setSelectionBehavior(QtWidgets.QAbstractItemView.SelectRows)
         self.treeWidget.setHeaderHidden(True)
         self.treeWidget.setObjectName("treeWidget")

src/gui_qt/_py/integratederive_dialog.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/integratederive_dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/integratederive_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
@@ -13,7 +14,7 @@ from PyQt5 import QtCore, QtGui, QtWidgets
 class Ui_Dialog(object):
     def setupUi(self, Dialog):
         Dialog.setObjectName("Dialog")
-        Dialog.resize(400, 308)
+        Dialog.resize(400, 375)
         self.verticalLayout = QtWidgets.QVBoxLayout(Dialog)
         self.verticalLayout.setObjectName("verticalLayout")
         self.listWidget = QtWidgets.QListWidget(Dialog)
@@ -49,6 +50,9 @@ class Ui_Dialog(object):
         self.log_checkbox = QtWidgets.QCheckBox(Dialog)
         self.log_checkbox.setObjectName("log_checkbox")
         self.verticalLayout.addWidget(self.log_checkbox)
+        self.freq_box = QtWidgets.QCheckBox(Dialog)
+        self.freq_box.setObjectName("freq_box")
+        self.verticalLayout.addWidget(self.freq_box)
         self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
         self.horizontalLayout_2.setContentsMargins(-1, 0, -1, -1)
         self.horizontalLayout_2.setSpacing(3)
@@ -67,8 +71,8 @@ class Ui_Dialog(object):
         self.verticalLayout.addWidget(self.buttonBox)
 
         self.retranslateUi(Dialog)
-        self.buttonBox.accepted.connect(Dialog.accept)
-        self.buttonBox.rejected.connect(Dialog.reject)
+        self.buttonBox.accepted.connect(Dialog.accept) # type: ignore
+        self.buttonBox.rejected.connect(Dialog.reject) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(Dialog)
 
     def retranslateUi(self, Dialog):
@@ -80,4 +84,5 @@ class Ui_Dialog(object):
         self.ft_comboBox.setItemText(1, _translate("Dialog", "Imag"))
         self.ft_comboBox.setItemText(2, _translate("Dialog", "Complex"))
         self.log_checkbox.setText(_translate("Dialog", "use logarithmic x axis"))
+        self.freq_box.setText(_translate("Dialog", "return x axis as f, not omega"))
         self.newgraph_checkbox.setText(_translate("Dialog", "New graph"))

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 './nmreval/src/resources/_ui/interpol_dialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.10
 #
-# 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
@@ -54,7 +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)
@@ -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 +132,6 @@ class Ui_Dialog(object):
         self.label_8.setBuddy(self.dest_combobox)
 
         self.retranslateUi(Dialog)
-        self.buttonBox.accepted.connect(Dialog.accept)
-        self.buttonBox.rejected.connect(Dialog.reject)
         QtCore.QMetaObject.connectSlotsByName(Dialog)
         Dialog.setTabOrder(self.listWidget, self.ylog_checkBox)
         Dialog.setTabOrder(self.ylog_checkBox, self.interp_comboBox)
@@ -164,3 +164,4 @@ 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/phase_corr_dialog.py

@@ -1,8 +1,8 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/phase_corr_dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/phase_corr_dialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.15.4
+# Created by: PyQt5 UI code generator 5.15.9
 #
 # WARNING: Any manual changes made to this file will be lost when pyuic5 is
 # run again.  Do not edit this file unless you know what you are doing.
@@ -24,7 +24,7 @@ class Ui_SignalEdit(object):
         self.gridLayout.setContentsMargins(6, 6, 6, 6)
         self.gridLayout.setSpacing(3)
         self.gridLayout.setObjectName("gridLayout")
-        self.graphicsView = PlotWidget(SignalEdit)
+        self.graphicsView = NMRPlotWidget(SignalEdit)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Expanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -83,8 +83,8 @@ class Ui_SignalEdit(object):
         self.gridLayout.addItem(spacerItem1, 1, 5, 1, 1)
 
         self.retranslateUi(SignalEdit)
-        self.buttonBox.accepted.connect(SignalEdit.accept)
-        self.buttonBox.rejected.connect(SignalEdit.close)
+        self.buttonBox.accepted.connect(SignalEdit.accept) # type: ignore
+        self.buttonBox.rejected.connect(SignalEdit.close) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(SignalEdit)
 
     def retranslateUi(self, SignalEdit):
@@ -94,4 +94,4 @@ class Ui_SignalEdit(object):
         self.label_8.setText(_translate("SignalEdit", "Pivot"))
         self.label_6.setText(_translate("SignalEdit", "Phase 1"))
         self.label.setText(_translate("SignalEdit", "Phase 0"))
-from pyqtgraph import PlotWidget
+from ..lib.graph_items import NMRPlotWidget

src/gui_qt/_py/shift_scale_dialog.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/shift_scale_dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/shift_scale_dialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.9
 #
-# WARNING! All changes made in this file will be lost!
+# WARNING: Any manual changes made to this file will be lost when pyuic5 is
+# run again.  Do not edit this file unless you know what you are doing.
 
 
 from PyQt5 import QtCore, QtGui, QtWidgets
@@ -162,7 +163,7 @@ class Ui_shift_dialog(object):
         self.verticalLayout_2 = QtWidgets.QVBoxLayout(self.verticalFrame_2)
         self.verticalLayout_2.setSpacing(3)
         self.verticalLayout_2.setObjectName("verticalLayout_2")
-        self.graphicsView = PlotWidget(self.verticalFrame_2)
+        self.graphicsView = NMRPlotWidget(self.verticalFrame_2)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -267,8 +268,8 @@ class Ui_shift_dialog(object):
 
         self.retranslateUi(shift_dialog)
         self.tabWidget.setCurrentIndex(0)
-        self.buttonBox.accepted.connect(shift_dialog.accept)
-        self.buttonBox.rejected.connect(shift_dialog.reject)
+        self.buttonBox.accepted.connect(shift_dialog.accept) # type: ignore
+        self.buttonBox.rejected.connect(shift_dialog.reject) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(shift_dialog)
         shift_dialog.setTabOrder(self.tabWidget, self.shift_table)
         shift_dialog.setTabOrder(self.shift_table, self.x_shift_spinbox)
@@ -310,5 +311,5 @@ class Ui_shift_dialog(object):
         self.overwrite_checkbox.setText(_translate("shift_dialog", "Overwrite data"))
         self.data_newgraph.setText(_translate("shift_dialog", "New graph"))
         self.values_newgraph.setText(_translate("shift_dialog", "New graph"))
+from ..lib.graph_items import NMRPlotWidget
 from ..lib.spinboxes import SciSpinBox
-from pyqtgraph import PlotWidget

src/gui_qt/_py/smoothdialog.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/smoothdialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/smoothdialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.10
 #
-# 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
@@ -17,9 +18,37 @@ class Ui_SmoothDialog(object):
         self.gridLayout = QtWidgets.QGridLayout(SmoothDialog)
         self.gridLayout.setSpacing(3)
         self.gridLayout.setObjectName("gridLayout")
+        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
+        self.gridLayout.addItem(spacerItem, 7, 0, 1, 1)
         self.frac_label = QtWidgets.QLabel(SmoothDialog)
         self.frac_label.setObjectName("frac_label")
-        self.gridLayout.addWidget(self.frac_label, 1, 0, 1, 1)
+        self.gridLayout.addWidget(self.frac_label, 2, 0, 1, 1)
+        self.line = QtWidgets.QFrame(SmoothDialog)
+        self.line.setFrameShape(QtWidgets.QFrame.HLine)
+        self.line.setFrameShadow(QtWidgets.QFrame.Sunken)
+        self.line.setObjectName("line")
+        self.gridLayout.addWidget(self.line, 5, 0, 1, 2)
+        self.widget = QtWidgets.QWidget(SmoothDialog)
+        self.widget.setObjectName("widget")
+        self.horizontalLayout_2 = QtWidgets.QHBoxLayout(self.widget)
+        self.horizontalLayout_2.setContentsMargins(0, 0, 0, 0)
+        self.horizontalLayout_2.setSpacing(3)
+        self.horizontalLayout_2.setObjectName("horizontalLayout_2")
+        self.label = QtWidgets.QLabel(self.widget)
+        self.label.setObjectName("label")
+        self.horizontalLayout_2.addWidget(self.label)
+        self.polynom_spinBox = QtWidgets.QSpinBox(self.widget)
+        self.polynom_spinBox.setMinimum(1)
+        self.polynom_spinBox.setMaximum(3)
+        self.polynom_spinBox.setObjectName("polynom_spinBox")
+        self.horizontalLayout_2.addWidget(self.polynom_spinBox)
+        self.gridLayout.addWidget(self.widget, 3, 0, 1, 2)
+        self.y_checkBox = QtWidgets.QCheckBox(SmoothDialog)
+        self.y_checkBox.setObjectName("y_checkBox")
+        self.gridLayout.addWidget(self.y_checkBox, 6, 1, 1, 1)
+        self.x_checkBox = QtWidgets.QCheckBox(SmoothDialog)
+        self.x_checkBox.setObjectName("x_checkBox")
+        self.gridLayout.addWidget(self.x_checkBox, 6, 0, 1, 1)
         self.widget_2 = QtWidgets.QWidget(SmoothDialog)
         self.widget_2.setObjectName("widget_2")
         self.horizontalLayout_3 = QtWidgets.QHBoxLayout(self.widget_2)
@@ -35,37 +64,17 @@ class Ui_SmoothDialog(object):
         self.iter_spinBox.setProperty("value", 1)
         self.iter_spinBox.setObjectName("iter_spinBox")
         self.horizontalLayout_3.addWidget(self.iter_spinBox)
-        self.gridLayout.addWidget(self.widget_2, 3, 0, 1, 2)
-        self.line = QtWidgets.QFrame(SmoothDialog)
-        self.line.setFrameShape(QtWidgets.QFrame.HLine)
-        self.line.setFrameShadow(QtWidgets.QFrame.Sunken)
-        self.line.setObjectName("line")
-        self.gridLayout.addWidget(self.line, 4, 0, 1, 2)
-        self.buttonBox = QtWidgets.QDialogButtonBox(SmoothDialog)
-        self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
-        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Apply|QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
-        self.buttonBox.setObjectName("buttonBox")
-        self.gridLayout.addWidget(self.buttonBox, 7, 0, 1, 2)
-        self.widget = QtWidgets.QWidget(SmoothDialog)
-        self.widget.setObjectName("widget")
-        self.horizontalLayout_2 = QtWidgets.QHBoxLayout(self.widget)
-        self.horizontalLayout_2.setContentsMargins(0, 0, 0, 0)
-        self.horizontalLayout_2.setSpacing(3)
-        self.horizontalLayout_2.setObjectName("horizontalLayout_2")
-        self.label = QtWidgets.QLabel(self.widget)
-        self.label.setObjectName("label")
-        self.horizontalLayout_2.addWidget(self.label)
-        self.polynom_spinBox = QtWidgets.QSpinBox(self.widget)
-        self.polynom_spinBox.setMinimum(1)
-        self.polynom_spinBox.setMaximum(3)
-        self.polynom_spinBox.setObjectName("polynom_spinBox")
-        self.horizontalLayout_2.addWidget(self.polynom_spinBox)
-        self.gridLayout.addWidget(self.widget, 2, 0, 1, 2)
+        self.gridLayout.addWidget(self.widget_2, 4, 0, 1, 2)
         self.frac_spinBox = QtWidgets.QSpinBox(SmoothDialog)
         self.frac_spinBox.setMinimum(1)
         self.frac_spinBox.setMaximum(999)
         self.frac_spinBox.setObjectName("frac_spinBox")
-        self.gridLayout.addWidget(self.frac_spinBox, 1, 1, 1, 1)
+        self.gridLayout.addWidget(self.frac_spinBox, 2, 1, 1, 1)
+        self.buttonBox = QtWidgets.QDialogButtonBox(SmoothDialog)
+        self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
+        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Apply|QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
+        self.buttonBox.setObjectName("buttonBox")
+        self.gridLayout.addWidget(self.buttonBox, 8, 0, 1, 2)
         self.comboBox = QtWidgets.QComboBox(SmoothDialog)
         self.comboBox.setObjectName("comboBox")
         self.comboBox.addItem("")
@@ -77,22 +86,17 @@ class Ui_SmoothDialog(object):
         self.comboBox.addItem("")
         self.comboBox.addItem("")
         self.comboBox.addItem("")
-        self.gridLayout.addWidget(self.comboBox, 0, 0, 1, 2)
-        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
-        self.gridLayout.addItem(spacerItem, 6, 0, 1, 1)
-        self.y_checkBox = QtWidgets.QCheckBox(SmoothDialog)
-        self.y_checkBox.setObjectName("y_checkBox")
-        self.gridLayout.addWidget(self.y_checkBox, 5, 1, 1, 1)
-        self.x_checkBox = QtWidgets.QCheckBox(SmoothDialog)
-        self.x_checkBox.setObjectName("x_checkBox")
-        self.gridLayout.addWidget(self.x_checkBox, 5, 0, 1, 1)
+        self.gridLayout.addWidget(self.comboBox, 1, 0, 1, 2)
+        self.label_2 = QtWidgets.QLabel(SmoothDialog)
+        self.label_2.setObjectName("label_2")
+        self.gridLayout.addWidget(self.label_2, 0, 0, 1, 2)
         self.frac_label.setBuddy(self.frac_spinBox)
-        self.label_3.setBuddy(self.iter_spinBox)
         self.label.setBuddy(self.polynom_spinBox)
+        self.label_3.setBuddy(self.iter_spinBox)
 
         self.retranslateUi(SmoothDialog)
-        self.buttonBox.accepted.connect(SmoothDialog.accept)
-        self.buttonBox.rejected.connect(SmoothDialog.reject)
+        self.buttonBox.accepted.connect(SmoothDialog.accept) # type: ignore
+        self.buttonBox.rejected.connect(SmoothDialog.reject) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(SmoothDialog)
         SmoothDialog.setTabOrder(self.comboBox, self.frac_spinBox)
         SmoothDialog.setTabOrder(self.frac_spinBox, self.polynom_spinBox)
@@ -104,9 +108,11 @@ class Ui_SmoothDialog(object):
         _translate = QtCore.QCoreApplication.translate
         SmoothDialog.setWindowTitle(_translate("SmoothDialog", "1D smoothing filter"))
         self.frac_label.setText(_translate("SmoothDialog", "Window length"))
-        self.label_3.setText(_translate("SmoothDialog", "Iterations"))
         self.label.setText(_translate("SmoothDialog", "Polynomial degree"))
         self.polynom_spinBox.setToolTip(_translate("SmoothDialog", "Deg"))
+        self.y_checkBox.setText(_translate("SmoothDialog", "y log-spaced?"))
+        self.x_checkBox.setText(_translate("SmoothDialog", "x log-spaced?"))
+        self.label_3.setText(_translate("SmoothDialog", "Iterations"))
         self.frac_spinBox.setToolTip(_translate("SmoothDialog", "<html><head/><body><p>Number of data points used as smoothing window.</p></body></html>"))
         self.comboBox.setItemText(0, _translate("SmoothDialog", "Moving mean"))
         self.comboBox.setItemText(1, _translate("SmoothDialog", "Savitzky-Golay"))
@@ -117,5 +123,4 @@ class Ui_SmoothDialog(object):
         self.comboBox.setItemText(6, _translate("SmoothDialog", "Moving maximum"))
         self.comboBox.setItemText(7, _translate("SmoothDialog", "Moving minimum"))
         self.comboBox.setItemText(8, _translate("SmoothDialog", "Moving sum"))
-        self.y_checkBox.setText(_translate("SmoothDialog", "y log-spaced?"))
-        self.x_checkBox.setText(_translate("SmoothDialog", "x log-spaced?"))
+        self.label_2.setText(_translate("SmoothDialog", "<html><head/><body><p><span style=\" font-weight:600;\">Note:</span> Sets must be sorted for correct results</p></body></html>"))

src/gui_qt/_py/t1dialog.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/t1dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/t1dialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.9
 #
-# WARNING! All changes made in this file will be lost!
+# WARNING: Any manual changes made to this file will be lost when pyuic5 is
+# run again.  Do not edit this file unless you know what you are doing.
 
 
 from PyQt5 import QtCore, QtGui, QtWidgets
@@ -160,6 +161,7 @@ class Ui_t1dialog(object):
         self.tau_combox.addItem("")
         self.gridLayout_4.addWidget(self.tau_combox, 1, 0, 1, 2)
         self.checkBox_interpol = QtWidgets.QCheckBox(self.groupBox_3)
+        self.checkBox_interpol.setEnabled(False)
         self.checkBox_interpol.setObjectName("checkBox_interpol")
         self.gridLayout_4.addWidget(self.checkBox_interpol, 2, 0, 1, 2)
         self.graph_checkbox = QtWidgets.QCheckBox(self.groupBox_3)

src/gui_qt/_py/tnmh_dialog.py

@@ -0,0 +1,253 @@
+# -*- coding: utf-8 -*-
+
+# Form implementation generated from reading ui file 'src/resources/_ui/tnmh_dialog.ui'
+#
+# 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.
+
+
+from PyQt5 import QtCore, QtGui, QtWidgets
+
+
+class Ui_DSCEvalDialog(object):
+    def setupUi(self, DSCEvalDialog):
+        DSCEvalDialog.setObjectName("DSCEvalDialog")
+        DSCEvalDialog.resize(996, 712)
+        self.gridLayout = QtWidgets.QGridLayout(DSCEvalDialog)
+        self.gridLayout.setObjectName("gridLayout")
+        self.listWidget = QListWidgetSelect(DSCEvalDialog)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Expanding)
+        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, 0, 0, 1, 1)
+        self.stackedWidget = QtWidgets.QStackedWidget(DSCEvalDialog)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.stackedWidget.sizePolicy().hasHeightForWidth())
+        self.stackedWidget.setSizePolicy(sizePolicy)
+        self.stackedWidget.setFrameShape(QtWidgets.QFrame.Box)
+        self.stackedWidget.setObjectName("stackedWidget")
+        self.page = QtWidgets.QWidget()
+        self.page.setObjectName("page")
+        self.gridLayout_2 = QtWidgets.QGridLayout(self.page)
+        self.gridLayout_2.setObjectName("gridLayout_2")
+        self.gridLayout_9 = QtWidgets.QGridLayout()
+        self.gridLayout_9.setObjectName("gridLayout_9")
+        self.tg_export_check = QtWidgets.QCheckBox(self.page)
+        self.tg_export_check.setChecked(True)
+        self.tg_export_check.setObjectName("tg_export_check")
+        self.gridLayout_9.addWidget(self.tg_export_check, 0, 0, 1, 1)
+        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
+        self.gridLayout_9.addItem(spacerItem, 3, 0, 1, 1)
+        self.tglines_export_check = QtWidgets.QCheckBox(self.page)
+        self.tglines_export_check.setChecked(True)
+        self.tglines_export_check.setObjectName("tglines_export_check")
+        self.gridLayout_9.addWidget(self.tglines_export_check, 0, 1, 1, 1)
+        self.tg_export_button = QtWidgets.QPushButton(self.page)
+        self.tg_export_button.setObjectName("tg_export_button")
+        self.gridLayout_9.addWidget(self.tg_export_button, 2, 0, 1, 2)
+        self.gridLayout_2.addLayout(self.gridLayout_9, 2, 1, 1, 1)
+        self.tg_tree = QtWidgets.QTreeWidget(self.page)
+        self.tg_tree.setObjectName("tg_tree")
+        self.tg_tree.headerItem().setText(0, "1")
+        self.tg_tree.header().setVisible(False)
+        self.gridLayout_2.addWidget(self.tg_tree, 2, 0, 1, 1)
+        self.dsc_plot = NMRPlotWidget(self.page)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.dsc_plot.sizePolicy().hasHeightForWidth())
+        self.dsc_plot.setSizePolicy(sizePolicy)
+        self.dsc_plot.setObjectName("dsc_plot")
+        self.gridLayout_2.addWidget(self.dsc_plot, 1, 0, 1, 2)
+        self.horizontalLayout_4 = QtWidgets.QHBoxLayout()
+        self.horizontalLayout_4.setObjectName("horizontalLayout_4")
+        self.label = QtWidgets.QLabel(self.page)
+        self.label.setObjectName("label")
+        self.horizontalLayout_4.addWidget(self.label)
+        self.calctg_button = QtWidgets.QPushButton(self.page)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Preferred)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.calctg_button.sizePolicy().hasHeightForWidth())
+        self.calctg_button.setSizePolicy(sizePolicy)
+        self.calctg_button.setObjectName("calctg_button")
+        self.horizontalLayout_4.addWidget(self.calctg_button)
+        self.gridLayout_2.addLayout(self.horizontalLayout_4, 0, 0, 1, 2)
+        self.stackedWidget.addWidget(self.page)
+        self.page_2 = QtWidgets.QWidget()
+        self.page_2.setObjectName("page_2")
+        self.gridLayout_3 = QtWidgets.QGridLayout(self.page_2)
+        self.gridLayout_3.setObjectName("gridLayout_3")
+        self.label_4 = QtWidgets.QLabel(self.page_2)
+        self.label_4.setObjectName("label_4")
+        self.gridLayout_3.addWidget(self.label_4, 2, 0, 1, 1)
+        self.tghodge_graph = NMRPlotWidget(self.page_2)
+        self.tghodge_graph.setObjectName("tghodge_graph")
+        self.gridLayout_3.addWidget(self.tghodge_graph, 1, 0, 1, 1)
+        self.tau_plot = NMRPlotWidget(self.page_2)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.MinimumExpanding)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.tau_plot.sizePolicy().hasHeightForWidth())
+        self.tau_plot.setSizePolicy(sizePolicy)
+        self.tau_plot.setObjectName("tau_plot")
+        self.gridLayout_3.addWidget(self.tau_plot, 1, 1, 1, 1)
+        self.horizontalLayout_3 = QtWidgets.QHBoxLayout()
+        self.horizontalLayout_3.setObjectName("horizontalLayout_3")
+        self.label_2 = QtWidgets.QLabel(self.page_2)
+        self.label_2.setObjectName("label_2")
+        self.horizontalLayout_3.addWidget(self.label_2)
+        self.hodge_button = QtWidgets.QPushButton(self.page_2)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Preferred)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.hodge_button.sizePolicy().hasHeightForWidth())
+        self.hodge_button.setSizePolicy(sizePolicy)
+        self.hodge_button.setObjectName("hodge_button")
+        self.horizontalLayout_3.addWidget(self.hodge_button)
+        self.gridLayout_3.addLayout(self.horizontalLayout_3, 0, 0, 1, 2)
+        self.export_hodge_button = QtWidgets.QPushButton(self.page_2)
+        self.export_hodge_button.setObjectName("export_hodge_button")
+        self.gridLayout_3.addWidget(self.export_hodge_button, 5, 1, 1, 1)
+        self.hodge_graph_combo = QtWidgets.QComboBox(self.page_2)
+        self.hodge_graph_combo.setEnabled(False)
+        self.hodge_graph_combo.setObjectName("hodge_graph_combo")
+        self.gridLayout_3.addWidget(self.hodge_graph_combo, 4, 1, 1, 1)
+        self.hodge_graph_check = QtWidgets.QCheckBox(self.page_2)
+        self.hodge_graph_check.setChecked(True)
+        self.hodge_graph_check.setObjectName("hodge_graph_check")
+        self.gridLayout_3.addWidget(self.hodge_graph_check, 4, 0, 1, 1)
+        self.horizontalLayout_5 = QtWidgets.QHBoxLayout()
+        self.horizontalLayout_5.setObjectName("horizontalLayout_5")
+        self.onset_check = QtWidgets.QCheckBox(self.page_2)
+        self.onset_check.setChecked(True)
+        self.onset_check.setObjectName("onset_check")
+        self.horizontalLayout_5.addWidget(self.onset_check)
+        self.mid_check = QtWidgets.QCheckBox(self.page_2)
+        self.mid_check.setChecked(True)
+        self.mid_check.setObjectName("mid_check")
+        self.horizontalLayout_5.addWidget(self.mid_check)
+        self.end_check = QtWidgets.QCheckBox(self.page_2)
+        self.end_check.setChecked(True)
+        self.end_check.setObjectName("end_check")
+        self.horizontalLayout_5.addWidget(self.end_check)
+        self.inflection_check = QtWidgets.QCheckBox(self.page_2)
+        self.inflection_check.setChecked(True)
+        self.inflection_check.setObjectName("inflection_check")
+        self.horizontalLayout_5.addWidget(self.inflection_check)
+        self.fictive_check = QtWidgets.QCheckBox(self.page_2)
+        self.fictive_check.setChecked(True)
+        self.fictive_check.setObjectName("fictive_check")
+        self.horizontalLayout_5.addWidget(self.fictive_check)
+        spacerItem1 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
+        self.horizontalLayout_5.addItem(spacerItem1)
+        self.gridLayout_3.addLayout(self.horizontalLayout_5, 3, 0, 1, 2)
+        self.stackedWidget.addWidget(self.page_2)
+        self.page_3 = QtWidgets.QWidget()
+        self.page_3.setObjectName("page_3")
+        self.gridLayout_6 = QtWidgets.QGridLayout(self.page_3)
+        self.gridLayout_6.setObjectName("gridLayout_6")
+        self.tnmh_graphics = NMRPlotWidget(self.page_3)
+        self.tnmh_graphics.setObjectName("tnmh_graphics")
+        self.gridLayout_6.addWidget(self.tnmh_graphics, 1, 0, 1, 2)
+        self.tnmh_tree = QtWidgets.QTreeWidget(self.page_3)
+        self.tnmh_tree.setObjectName("tnmh_tree")
+        self.tnmh_tree.headerItem().setText(0, "1")
+        self.tnmh_tree.header().setVisible(False)
+        self.gridLayout_6.addWidget(self.tnmh_tree, 2, 0, 1, 1)
+        self.gridLayout_5 = QtWidgets.QGridLayout()
+        self.gridLayout_5.setObjectName("gridLayout_5")
+        self.tnmh_graph_check = QtWidgets.QCheckBox(self.page_3)
+        self.tnmh_graph_check.setChecked(True)
+        self.tnmh_graph_check.setObjectName("tnmh_graph_check")
+        self.gridLayout_5.addWidget(self.tnmh_graph_check, 1, 0, 1, 1)
+        self.tnmhfit_export_check = QtWidgets.QCheckBox(self.page_3)
+        self.tnmhfit_export_check.setChecked(True)
+        self.tnmhfit_export_check.setObjectName("tnmhfit_export_check")
+        self.gridLayout_5.addWidget(self.tnmhfit_export_check, 0, 0, 1, 1)
+        self.tnmh_export_button = QtWidgets.QPushButton(self.page_3)
+        self.tnmh_export_button.setObjectName("tnmh_export_button")
+        self.gridLayout_5.addWidget(self.tnmh_export_button, 2, 0, 1, 2)
+        self.fictive_export_check = QtWidgets.QCheckBox(self.page_3)
+        self.fictive_export_check.setChecked(True)
+        self.fictive_export_check.setObjectName("fictive_export_check")
+        self.gridLayout_5.addWidget(self.fictive_export_check, 0, 1, 1, 1)
+        self.tnmh_graph_combo = QtWidgets.QComboBox(self.page_3)
+        self.tnmh_graph_combo.setEnabled(False)
+        self.tnmh_graph_combo.setObjectName("tnmh_graph_combo")
+        self.gridLayout_5.addWidget(self.tnmh_graph_combo, 1, 1, 1, 1)
+        spacerItem2 = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
+        self.gridLayout_5.addItem(spacerItem2, 3, 0, 1, 1)
+        self.gridLayout_6.addLayout(self.gridLayout_5, 2, 1, 1, 1)
+        self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
+        self.horizontalLayout_2.setObjectName("horizontalLayout_2")
+        self.label_3 = QtWidgets.QLabel(self.page_3)
+        self.label_3.setObjectName("label_3")
+        self.horizontalLayout_2.addWidget(self.label_3)
+        self.tnhm_fitbutton = QtWidgets.QPushButton(self.page_3)
+        self.tnhm_fitbutton.setObjectName("tnhm_fitbutton")
+        self.horizontalLayout_2.addWidget(self.tnhm_fitbutton)
+        self.gridLayout_6.addLayout(self.horizontalLayout_2, 0, 0, 1, 2)
+        self.stackedWidget.addWidget(self.page_3)
+        self.gridLayout.addWidget(self.stackedWidget, 0, 1, 1, 1)
+        self.horizontalLayout = QtWidgets.QHBoxLayout()
+        self.horizontalLayout.setObjectName("horizontalLayout")
+        spacerItem3 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
+        self.horizontalLayout.addItem(spacerItem3)
+        self.back_button = QtWidgets.QToolButton(DSCEvalDialog)
+        self.back_button.setToolButtonStyle(QtCore.Qt.ToolButtonTextBesideIcon)
+        self.back_button.setArrowType(QtCore.Qt.LeftArrow)
+        self.back_button.setObjectName("back_button")
+        self.horizontalLayout.addWidget(self.back_button)
+        self.next_button = QtWidgets.QToolButton(DSCEvalDialog)
+        self.next_button.setToolButtonStyle(QtCore.Qt.ToolButtonTextBesideIcon)
+        self.next_button.setArrowType(QtCore.Qt.RightArrow)
+        self.next_button.setObjectName("next_button")
+        self.horizontalLayout.addWidget(self.next_button)
+        self.close_button = QtWidgets.QPushButton(DSCEvalDialog)
+        self.close_button.setObjectName("close_button")
+        self.horizontalLayout.addWidget(self.close_button)
+        self.gridLayout.addLayout(self.horizontalLayout, 1, 0, 1, 2)
+
+        self.retranslateUi(DSCEvalDialog)
+        self.stackedWidget.setCurrentIndex(0)
+        self.close_button.clicked.connect(DSCEvalDialog.close) # type: ignore
+        QtCore.QMetaObject.connectSlotsByName(DSCEvalDialog)
+
+    def retranslateUi(self, DSCEvalDialog):
+        _translate = QtCore.QCoreApplication.translate
+        DSCEvalDialog.setWindowTitle(_translate("DSCEvalDialog", "To boldly go where no man has gone before"))
+        self.tg_export_check.setText(_translate("DSCEvalDialog", "Export Tg"))
+        self.tglines_export_check.setText(_translate("DSCEvalDialog", "Export lines"))
+        self.tg_export_button.setText(_translate("DSCEvalDialog", "Export"))
+        self.label.setText(_translate("DSCEvalDialog", "<html><head/><body><p><span style=\" font-weight:600;\">Glass transition</span></p></body></html>"))
+        self.calctg_button.setText(_translate("DSCEvalDialog", "Calculate Tg"))
+        self.label_4.setText(_translate("DSCEvalDialog", "Export tau:"))
+        self.label_2.setText(_translate("DSCEvalDialog", "<html><head/><body><p><span style=\" font-weight:600;\">Hodge tau</span></p></body></html>"))
+        self.hodge_button.setText(_translate("DSCEvalDialog", "Make it so."))
+        self.export_hodge_button.setText(_translate("DSCEvalDialog", "Export"))
+        self.hodge_graph_check.setText(_translate("DSCEvalDialog", "New graph"))
+        self.onset_check.setText(_translate("DSCEvalDialog", "Onset"))
+        self.mid_check.setText(_translate("DSCEvalDialog", "Midpoint"))
+        self.end_check.setText(_translate("DSCEvalDialog", "End"))
+        self.inflection_check.setText(_translate("DSCEvalDialog", "Inflection"))
+        self.fictive_check.setText(_translate("DSCEvalDialog", "Fictive"))
+        self.tnmh_graph_check.setText(_translate("DSCEvalDialog", "New graph"))
+        self.tnmhfit_export_check.setText(_translate("DSCEvalDialog", "Export fit"))
+        self.tnmh_export_button.setText(_translate("DSCEvalDialog", "Export"))
+        self.fictive_export_check.setText(_translate("DSCEvalDialog", "Export dTf / dT"))
+        self.label_3.setText(_translate("DSCEvalDialog", "<html><head/><body><p><span style=\" font-weight:600;\">dTf/dT and TNMH </span></p></body></html>"))
+        self.tnhm_fitbutton.setText(_translate("DSCEvalDialog", "Engage!"))
+        self.back_button.setText(_translate("DSCEvalDialog", "Back"))
+        self.next_button.setText(_translate("DSCEvalDialog", "Next"))
+        self.close_button.setText(_translate("DSCEvalDialog", "Close"))
+from ..lib.graph_items import NMRPlotWidget
+from ..lib.listwidget import QListWidgetSelect

src/gui_qt/_py/usermodeleditor.py

@@ -2,9 +2,10 @@
 
 # Form implementation generated from reading ui file 'resources/_ui/usermodeleditor.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.10
 #
-# 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
@@ -20,15 +21,12 @@ class Ui_MainWindow(object):
         self.verticalLayout.setContentsMargins(3, 3, 3, 3)
         self.verticalLayout.setSpacing(3)
         self.verticalLayout.setObjectName("verticalLayout")
-        self.edit_field = CodeEditor(self.centralwidget)
-        font = QtGui.QFont()
-        font.setPointSize(10)
-        self.edit_field.setFont(font)
-        self.edit_field.setObjectName("edit_field")
-        self.verticalLayout.addWidget(self.edit_field)
+        self.widget = EditorWidget(self.centralwidget)
+        self.widget.setObjectName("widget")
+        self.verticalLayout.addWidget(self.widget)
         MainWindow.setCentralWidget(self.centralwidget)
         self.menubar = QtWidgets.QMenuBar(MainWindow)
-        self.menubar.setGeometry(QtCore.QRect(0, 0, 800, 30))
+        self.menubar.setGeometry(QtCore.QRect(0, 0, 800, 20))
         self.menubar.setObjectName("menubar")
         self.menuFile = QtWidgets.QMenu(self.menubar)
         self.menuFile.setObjectName("menuFile")
@@ -61,4 +59,4 @@ class Ui_MainWindow(object):
         self.actionSave.setText(_translate("MainWindow", "Save"))
         self.actionSave_as.setText(_translate("MainWindow", "Save as..."))
         self.actionClose.setText(_translate("MainWindow", "Close"))
-from ..lib.codeeditor import CodeEditor
+from ..lib.codeeditor import EditorWidget

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

@@ -8,8 +8,10 @@ from pyqtgraph import mkPen
 
 from nmreval.data.points import Points
 from nmreval.data.signals import Signal
+from nmreval.lib.logger import logger
 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
@@ -32,6 +34,7 @@ class ExperimentContainer(QtCore.QObject):
         self.id = str(identifier)
 
         self._fits = []
+        self._relations = kwargs.get('relations', {})
         self._data = data
         self._manager = kwargs.get('manager')
         self.graph = ''
@@ -44,6 +47,7 @@ class ExperimentContainer(QtCore.QObject):
         self.actions = {}
         self._update_actions()
 
+    @plot_update
     def _init_plot(self):
         raise NotImplementedError
 
@@ -226,6 +230,8 @@ class ExperimentContainer(QtCore.QObject):
         return self.plot_real, self.plot_imag, self.plot_error
 
     def get_state(self):
+        # TODO preserve relationships
+
         ret_dic = {
             'id': self.id,
             'data': self._data.get_state(),
@@ -267,11 +273,39 @@ class ExperimentContainer(QtCore.QObject):
         else:
             self._fits.extend(value)
 
+    def has_relation(self, relation_type):
+        return relation_type in self._relations
+
+    def get_relation(self, relation_type: int):
+        return self._relations.get(relation_type, [])
+
+    def add_relation(self, relation_type: int, value: str):
+        if relation_type not in self._relations:
+            self._relations[relation_type] = []
+
+        self._relations[relation_type].append(value)
+
+    def remove_relation(self, relation_type: int, value: str):
+        if relation_type not in self._relations:
+            raise ValueError(f'Relationship {relation_type!r} with id {value!r} doe not exist for {self.name}')
+
+        related_id_value = self._relations[relation_type]
+
+        idx = related_id_value.index(value)
+        if idx == -1:
+            raise ValueError(f'Relationship {relation_type!r} with id {value!r} doe not exist for {self.name}')
+
+        related_id_value.pop(idx)
+        if len(related_id_value) == 0:
+            self._relations.pop(relation_type)
+
     def _update_actions(self):
-        self.actions.update({'sort': self._data.sort,
-                             'cut': self._data.cut,
-                             'norm': self._data.normalize,
-                             'center': self.center})
+        self.actions.update({
+            'sort': self._data.sort,
+            'cut': self._data.cut,
+            'norm': self._data.normalize,
+            'center': self.center,
+        })
 
     @plot_update
     def update(self, opts: dict):
@@ -279,9 +313,11 @@ class ExperimentContainer(QtCore.QObject):
 
     def get_properties(self) -> dict:
         props = OrderedDict()
-        props['General'] = OrderedDict([('Name', self.name),
-                                        ('Value', str(self.value)),
-                                        ('Group', str(self.group))])
+        props['General'] = OrderedDict([
+            ('Name', self.name),
+            ('Value', str(self.value)),
+            ('Group', str(self.group)),
+        ])
         props['Symbol'] = OrderedDict()
         props['Line'] = OrderedDict()
 
@@ -312,12 +348,10 @@ 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'):
+    def setSymbol(self, *, symbol=None, color=None, size=None, mode='real'):
         if mode in ['real', 'all']:
             self.plot_real.set_symbol(symbol=symbol, size=size, color=color)
             if color is not None and self.plot_error is not None and self.plot_real.symbol != SymbolStyle.No:
@@ -327,9 +361,9 @@ class ExperimentContainer(QtCore.QObject):
         elif mode in ['imag', 'all'] and self.plot_imag is not None:
             self.plot_imag.set_symbol(symbol=symbol, size=size, color=color)
         else:
-            print('Updating symbol failed for ' + str(self.id))
+            logger.warning(f'Updating symbol failed for {self.id}')
 
-    def setLine(self, width=None, style=None, color=None, mode='real'):
+    def setLine(self, *, width=None, style=None, color=None, mode='real'):
         if mode in ['real', 'all']:
             self.plot_real.set_line(width=width, style=style, color=color)
             if color is not None and self.plot_error is not None and self.plot_real.symbol == SymbolStyle.No:
@@ -339,7 +373,7 @@ class ExperimentContainer(QtCore.QObject):
         elif mode in ['imag', 'all'] and self.plot_imag is not None:
             self.plot_imag.set_line(width=width, style=style, color=color)
         else:
-            print('Updating line failed for ' + str(self.id))
+            logger.warning(f'Updating line failed for {self.id}')
 
     def update_property(self, key1: str, key2: str, value: Any):
         keykey = key2.split()
@@ -434,16 +468,28 @@ class ExperimentContainer(QtCore.QObject):
 
         return offset
 
+    @plot_update
+    def shift_scale(self, shift_factor: tuple[float, float], scaling_factor: tuple[float, float]):
+        scale_x, scale_y = scaling_factor
+        shift_x, shift_y = shift_factor
+        self.data.x = self.data.x * scale_x + shift_x
+        self.data.y = self.data.y * scale_y + shift_y
+        self.data.y_err = self.data.y_err * scale_y
+
+        self.update({'shift': scaling_factor, 'scale': shift_factor})
+
     def get_namespace(self, i: int = None, j: int = None) -> dict:
         if (i is None) and (j is None):
             prefix = ''
         else:
-            prefix = 'g[%i].s[%i].' % (i, j)
+            prefix = f'g[{i}].s[{j}].'
 
-        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))}
+        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)),
+        }
 
         if len(self._fits) == 1:
             namespace.update({
@@ -459,27 +505,50 @@ 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})
+    def eval_expression(self, cmds, namespace, i=None, j=None):
+        if i is not None:
+            namespace['i'] = i
 
-        if len(self._fits) == 1:
-            namespace.update({"fit['%s']" % (convert(pname, old='tex', new='str')): pvalue.value
-                              for (pname, pvalue) in self._manager[self._fits[0]].parameter.items()})
+        if j is not None:
+            namespace['j'] = j
+
+        namespace.update({'x': self._data.x, 'y': self._data.y, 'y_err': self._data.y_err, 'value': self.value})
+        namespace['fit'] = {}
+
+        if isinstance(self, FitContainer):
+            namespace['fit'].update({
+                '%s' % convert(pname, old='latex', new='plain'): pvalue.value
+                for (pname, pvalue) in self._data.parameter.items()
+            })
+
+        elif len(self._fits) == 1:
+            namespace['fit'].update({
+                '%s' % convert(pname, old='tex', new='str'): pvalue.value
+                for (pname, pvalue) in self._manager[self._fits[0]].parameter.items()
+            })
         else:
             for k, f in enumerate(self._fits):
-                namespace.update({"fit['%s_%i']" % (convert(pname, old='tex', new='str'), k): pvalue.value
-                                  for (pname, pvalue) in self._manager[f].parameter.items()})
+                namespace['fit'].update({
+                    "%s_%i" % (convert(pname, old='tex', new='str'), k): pvalue.value
+                    for (pname, pvalue) in self._manager[f].parameter.items()
+                })
 
         new_data = self.copy()
         for c in cmds:
             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
 
+    def binning(self, digits: float):
+        new_data = self.copy(full=True)
+        new_data.data = self._data.binning(value=digits)
+
+        return new_data
+
 
 class PointContainer(ExperimentContainer):
     symbols = symbolcycle()
@@ -490,6 +559,9 @@ 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
 
@@ -526,17 +598,17 @@ 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()}))
 
 
@@ -553,16 +625,18 @@ class FitContainer(ExperimentContainer):
             setattr(self, n, getattr(data, n))
 
     def _init_plot(self, **kwargs):
-        color = kwargs.get('color', (0, 0, 0))
+        color = kwargs.get('color')
+        if color is None:
+            color = kwargs.get('linecolor', (0, 0, 0))
         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)
 
@@ -595,9 +669,9 @@ 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)
@@ -605,7 +679,7 @@ class SignalContainer(ExperimentContainer):
         linecolor = kwargs.get('linecolor', color)
 
         if symcolor is None and linecolor is None:
-            color = next(self.colors)
+            color = next(self.colors) if color is None else color
             symcolor = color
             linecolor = color
         elif symcolor is None:
@@ -681,3 +755,46 @@ class SignalContainer(ExperimentContainer):
         self._update_actions()
 
         return self
+
+    @plot_update
+    def edit_signal(
+            self: SignalContainer,
+            baseline: tuple[None | bool],
+            leftshift: tuple[None | float, str],
+            zerofill: tuple[None, int],
+            apod: tuple[None, list[float], type[object]],
+            phase: tuple[None | float, float, float],
+            fourier: tuple[None | bool]
+    ):
+        """
+        Function for EditUndoCommand to call if a timesignal or spectra must be worked on.
+        This avoids to update the plot for every action we do and makes it slightly faster.
+        """
+
+        if baseline[0] is not None:
+            self._data.baseline()
+
+        if leftshift[0] is not None:
+            self._data.shift(*leftshift)
+
+        if zerofill[0] is not None:
+            self._data.zerofill(*zerofill)
+
+        if apod[0] is not None:
+            self._data.apod(*apod)
+
+        # ft with three options: None, True, False
+        if fourier[0] is None:
+            # ft None -> only phase correct
+            if phase[0] is not None:
+                self._data.manual_phase(*phase)
+        elif fourier[0] == True:
+            # ft True -> first phase correct then fft
+            if phase[0] is not None:
+                self._data.manual_phase(*phase)
+            self.fourier()
+        else:
+            # ft False -> first fft then phase correct
+            self.fourier()
+            if phase[0] is not None:
+                self._data.manual_phase(*phase)

src/gui_qt/data/datawidget/datawidget.py

@@ -5,7 +5,7 @@ from nmreval.lib.colors import available_cycles
 from .properties import PropWidget
 from ...Qt import QtWidgets, QtGui, QtCore
 from ..._py.datawidget import Ui_DataWidget
-from ...lib import make_action_icons
+from ...lib.iconloading import make_action_icons
 from ...lib.delegates import HeaderDelegate
 
 
@@ -17,7 +17,9 @@ class DataTree(QtWidgets.QTreeWidget):
     moveItem = QtCore.pyqtSignal(list, str, str, int)  # items, from, to, new row
     copyItem = QtCore.pyqtSignal(list, str)
     saveFits = QtCore.pyqtSignal(list)
+    extendFits = QtCore.pyqtSignal(list)
 
+    # noinspection PyUnresolvedReferences
     def __init__(self, parent=None):
         super().__init__(parent=parent)
 
@@ -47,11 +49,16 @@ class DataTree(QtWidgets.QTreeWidget):
 
     def add_graph(self, idd: str, name: str):
         item = QtWidgets.QTreeWidgetItem()
-        item.setFlags(QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsDropEnabled | QtCore.Qt.ItemIsEditable |
-                      QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsUserCheckable)
+        item.setFlags(
+            QtCore.Qt.ItemFlag.ItemIsSelectable |
+            QtCore.Qt.ItemFlag.ItemIsDropEnabled |
+            QtCore.Qt.ItemFlag.ItemIsEditable |
+            QtCore.Qt.ItemFlag.ItemIsEnabled |
+            QtCore.Qt.ItemFlag.ItemIsUserCheckable
+        )
         item.setText(0, name)
-        item.setData(0, QtCore.Qt.UserRole, idd)
-        item.setCheckState(0, QtCore.Qt.Checked)
+        item.setData(0, QtCore.Qt.ItemDataRole.UserRole, idd)
+        item.setCheckState(0, QtCore.Qt.CheckState.Checked)
 
         self.addTopLevelItem(item)
         self._checked_graphs.add(idd)
@@ -59,31 +66,37 @@ class DataTree(QtWidgets.QTreeWidget):
 
         self.update_indexes()
 
-    def add_item(self, items: (tuple | list[tuple]), gid: str):
+    def add_item(self, items: (tuple | list[tuple]), gid: str, update: bool = True):
         if isinstance(items, tuple):
             items = [items]
 
         for row in range(self.invisibleRootItem().childCount()):
             graph = self.invisibleRootItem().child(row)
-            if graph.data(0, QtCore.Qt.UserRole) == gid:
-                for (idd, name) in items:
+            if graph.data(0, QtCore.Qt.ItemDataRole.UserRole) == gid:
+                for (idd, name, value) in items:
                     item = QtWidgets.QTreeWidgetItem([name])
-                    item.setData(0, QtCore.Qt.UserRole, idd)
-                    item.setCheckState(0, QtCore.Qt.Checked)
-                    item.setFlags(QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsDragEnabled | QtCore.Qt.ItemIsEditable |
-                                  QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsUserCheckable)
+                    item.setToolTip(0, f'Value: {value}')
+                    item.setData(0, QtCore.Qt.ItemDataRole.UserRole, idd)
+                    item.setCheckState(0, QtCore.Qt.CheckState.Checked)
+                    item.setFlags(
+                        QtCore.Qt.ItemFlag.ItemIsSelectable |
+                        QtCore.Qt.ItemFlag.ItemIsDragEnabled |
+                        QtCore.Qt.ItemFlag.ItemIsEditable |
+                        QtCore.Qt.ItemFlag.ItemIsEnabled |
+                        QtCore.Qt.ItemFlag.ItemIsUserCheckable
+                    )
                     graph.addChild(item)
                     self._checked_sets.add(idd)
 
                 self.resizeColumnToContents(0)
                 break
-
-        self.update_indexes()
+        if update:
+            self.update_indexes()
 
     @QtCore.pyqtSlot(QtWidgets.QTreeWidgetItem)
-    def data_change(self, item: QtWidgets.QTreeWidgetItem) -> tuple[set, set]:
-        idd = item.data(0, QtCore.Qt.UserRole)
-        is_selected = item.checkState(0) == QtCore.Qt.Checked
+    def data_change(self, item: QtWidgets.QTreeWidgetItem, emit: bool = True) -> tuple[set, set]:
+        idd = item.data(0, QtCore.Qt.ItemDataRole.UserRole)
+        is_selected = item.checkState(0) == QtCore.Qt.CheckState.Checked
         to_be_hidden = set()
         to_be_shown = set()
 
@@ -101,9 +114,9 @@ class DataTree(QtWidgets.QTreeWidget):
                     self.blockSignals(True)
                     for i in range(item.childCount()):
                         child = item.child(i)
-                        child.setCheckState(0, QtCore.Qt.Checked)
-                        to_be_shown.add(child.data(0, QtCore.Qt.UserRole))
-                        self._checked_sets.add(child.data(0, QtCore.Qt.UserRole))
+                        child.setCheckState(0, QtCore.Qt.CheckState.Checked)
+                        to_be_shown.add(child.data(0, QtCore.Qt.ItemDataRole.UserRole))
+                        self._checked_sets.add(child.data(0, QtCore.Qt.ItemDataRole.UserRole))
                     self.blockSignals(False)
 
                 # check state change to unchecked
@@ -112,10 +125,10 @@ class DataTree(QtWidgets.QTreeWidget):
                     self.blockSignals(True)
                     for i in range(item.childCount()):
                         child = item.child(i)
-                        child.setCheckState(0, QtCore.Qt.Unchecked)
-                        to_be_hidden.add(child.data(0, QtCore.Qt.UserRole))
+                        child.setCheckState(0, QtCore.Qt.CheckState.Unchecked)
+                        to_be_hidden.add(child.data(0, QtCore.Qt.ItemDataRole.UserRole))
                         try:
-                            self._checked_sets.remove(child.data(0, QtCore.Qt.UserRole))
+                            self._checked_sets.remove(child.data(0, QtCore.Qt.ItemDataRole.UserRole))
                         except KeyError:
                             pass
                     self.blockSignals(False)
@@ -139,9 +152,10 @@ class DataTree(QtWidgets.QTreeWidget):
                         pass
 
             else:
-                self.keyChanged.emit(idd, item.text(0))
+                if emit:
+                    self.keyChanged.emit(idd, item.text(0))
 
-        if to_be_shown or to_be_hidden:
+        if (to_be_shown or to_be_hidden) and emit:
             self.stateChanged.emit(list(to_be_shown), list(to_be_hidden))
 
         return to_be_shown, to_be_hidden
@@ -149,7 +163,7 @@ class DataTree(QtWidgets.QTreeWidget):
     @QtCore.pyqtSlot(QtWidgets.QTreeWidgetItem)
     def new_selection(self, item: QtWidgets.QTreeWidgetItem):
         if item.parent() is None:
-            self.management.select_window(item.data(0, QtCore.Qt.UserRole))
+            self.management.select_window(item.data(0, QtCore.Qt.ItemDataRole.UserRole))
 
     def dropEvent(self, evt: QtGui.QDropEvent):
         dropped_index = self.indexAt(evt.pos())
@@ -175,7 +189,7 @@ class DataTree(QtWidgets.QTreeWidget):
 
             from_parent.removeChild(it)
             tobemoved.append(it)
-            take_from.append(from_parent.data(0, QtCore.Qt.UserRole))
+            take_from.append(from_parent.data(0, QtCore.Qt.ItemDataRole.UserRole))
 
         pos = QtCore.QModelIndex(persistent_drop)
         if self.dropIndicatorPosition() == QtWidgets.QAbstractItemView.BelowItem:
@@ -187,8 +201,8 @@ class DataTree(QtWidgets.QTreeWidget):
         else:
             to_parent.insertChildren(row, tobemoved)
 
-        self.management.move_sets([it.data(0, QtCore.Qt.UserRole) for it in tobemoved],
-                                  to_parent.data(0, QtCore.Qt.UserRole), take_from,
+        self.management.move_sets([it.data(0, QtCore.Qt.ItemDataRole.UserRole) for it in tobemoved],
+                                  to_parent.data(0, QtCore.Qt.ItemDataRole.UserRole), take_from,
                                   pos=-1 if append else row)
 
         self.update_indexes()
@@ -203,7 +217,7 @@ class DataTree(QtWidgets.QTreeWidget):
         while iterator.value():
             item = iterator.value()
             if item is not None:
-                data = item.data(0, QtCore.Qt.UserRole)
+                data = item.data(0, QtCore.Qt.ItemDataRole.UserRole)
                 if data == gid_out:
                     from_parent = item
 
@@ -227,8 +241,8 @@ class DataTree(QtWidgets.QTreeWidget):
         self.blockSignals(False)
 
     def sort(self, graph_item: QtWidgets.QTreeWidgetItem, mode: str = 'value'):
-        graph_id = graph_item.data(0, QtCore.Qt.UserRole)
-        sets  = self.management.get_attributes(graph_id, mode)
+        graph_id = graph_item.data(0, QtCore.Qt.ItemDataRole.UserRole)
+        sets = self.management.get_attributes(graph_id, mode)
         sets = [el[0] for el in sorted(sets.items(), key=lambda x: x[1])]
 
         self.management.move_sets(sets, graph_id, graph_id, pos=-1)
@@ -239,18 +253,18 @@ class DataTree(QtWidgets.QTreeWidget):
 
         for s in sets:
             for c in children:
-                if c.data(0, QtCore.Qt.UserRole) == s:
+                if c.data(0, QtCore.Qt.ItemDataRole.UserRole) == s:
                     graph_item.addChild(c)
 
         self.update_indexes()
 
         self.blockSignals(False)
 
-
     def update_indexes(self):
         graph_cnt = -1
         set_cnt = 0
         iterator = QtWidgets.QTreeWidgetItemIterator(self)
+        self.blockSignals(True)
         while iterator.value():
             item = iterator.value()
             if item is not None:
@@ -265,13 +279,14 @@ class DataTree(QtWidgets.QTreeWidget):
             iterator += 1
 
         self.resizeColumnToContents(1)
+        self.blockSignals(False)
 
     def set_name(self, sid, name):
         iterator = QtWidgets.QTreeWidgetItemIterator(self)
         while iterator.value():
             item = iterator.value()
             if item is not None:
-                data = item.data(0, QtCore.Qt.UserRole)
+                data = item.data(0, QtCore.Qt.ItemDataRole.UserRole)
                 if data == sid:
                     if name != item.text(0):
                         item.setText(0, name)
@@ -280,24 +295,31 @@ class DataTree(QtWidgets.QTreeWidget):
                 iterator += 1
 
     def keyPressEvent(self, evt: QtGui.QKeyEvent):
-        if evt.key() == QtCore.Qt.Key_Delete:
+        if evt.key() == QtCore.Qt.Key.Key_Delete:
             rm_sets = []
             rm_graphs = []
             for idx in self.selectedIndexes():
                 if idx.column() == 1:
                     continue
+
                 item = self.itemFromIndex(idx)
                 if item.parent() is None:
                     for c_i in range(item.childCount()):
-                        rm_sets.append(item.child(c_i).data(0, QtCore.Qt.UserRole))
-                    rm_graphs.append(item.data(0, QtCore.Qt.UserRole))
+                        # add sets inside graph to removal
+                        child_data = item.child(c_i).data(0, QtCore.Qt.ItemDataRole.UserRole)
+                        if child_data not in rm_sets:
+                            rm_sets.append(child_data)
+                    rm_graphs.append(item.data(0, QtCore.Qt.ItemDataRole.UserRole))
+
                 else:
-                    rm_sets.append(item.data(0, QtCore.Qt.UserRole))
+                    item_data = item.data(0, QtCore.Qt.ItemDataRole.UserRole)
+                    if item_data not in rm_sets:
+                        rm_sets.append(item_data)
 
             # self.deleteItem.emit(rm_sets+rm_graphs)
             self.management.delete_sets(rm_sets+rm_graphs)
 
-        elif evt.key() == QtCore.Qt.Key_Space:
+        elif evt.key() == QtCore.Qt.Key.Key_Space:
             sets = []
             from_parent = []
 
@@ -305,26 +327,24 @@ class DataTree(QtWidgets.QTreeWidget):
                 if idx.column() != 0:
                     continue
                 item = self.itemFromIndex(idx)
-
                 if item.parent() is None:
-                    is_selected = item.checkState(0)
-                    self.blockSignals(True)
                     for i in range(item.childCount()):
                         child = item.child(i)
                         from_parent.append(child)
-                    self.blockSignals(False)
-                    if is_selected == QtCore.Qt.Checked:
-                        item.setCheckState(0, QtCore.Qt.Unchecked)
-                    else:
-                        item.setCheckState(0, QtCore.Qt.Checked)
-
-                else:
-                    sets.append(item)
+                sets.append(item)
 
+            to_be_hidden = set()
+            to_be_shown = set()
+            self.blockSignals(True)
             for it in sets:
                 if it in from_parent:
                     continue
-                it.setCheckState(0, QtCore.Qt.Unchecked if it.checkState(0) == QtCore.Qt.Checked else QtCore.Qt.Checked)
+                it.setCheckState(0, QtCore.Qt.CheckState.Unchecked if it.checkState(0) == QtCore.Qt.CheckState.Checked else QtCore.Qt.CheckState.Checked)
+                s1, s2 = self.data_change(it, emit=False)
+                to_be_hidden |= s2
+                to_be_shown |= s1
+            self.blockSignals(False)
+            self.stateChanged.emit(list(to_be_shown), list(to_be_hidden))
         else:
             super().keyPressEvent(evt)
 
@@ -334,24 +354,47 @@ class DataTree(QtWidgets.QTreeWidget):
         self.setDragEnabled(idx.column() == 0)
         super().mousePressEvent(evt)
 
-    def remove_item(self, ids: list):
+    def remove_item(self, ids: list[str]):
         iterator = QtWidgets.QTreeWidgetItemIterator(self)
+
+        toberemoved = []
+        graph_removal = []
+
+        # find all items that have to be removed
         while iterator.value():
             item = iterator.value()
-            _id = item.data(0, QtCore.Qt.UserRole)
+            _id = item.data(0, QtCore.Qt.ItemDataRole.UserRole)
             if _id in ids:
                 try:
-                    idx = item.parent().indexOfChild(item)
-                    item.parent().takeChild(idx)
+                    item_parent = item.parent()
+                    if item_parent is None:
+                        raise AttributeError
+
+                    idx = item_parent.indexOfChild(item)
+                    # item.parent().takeChild(idx)
+
+                    toberemoved.append((item_parent, idx))
+
                     if _id in self._checked_sets:
                         self._checked_sets.remove(_id)
+
                 except AttributeError:
                     idx = self.invisibleRootItem().indexOfChild(item)
-                    self.invisibleRootItem().takeChild(idx)
-                    self._checked_graphs.remove(_id)
+                    # self.invisibleRootItem().takeChild(idx)
+
+                    graph_removal.append(idx)
+
+                    if _id in self._checked_graphs:
+                        self._checked_graphs.remove(_id)
 
             iterator += 1
 
+        for (item, set_idx) in sorted(toberemoved, key=lambda x: x[1], reverse=True):
+            item.takeChild(set_idx)
+
+        for graph_idx in sorted(graph_removal, reverse=True):
+            self.invisibleRootItem().takeChild(graph_idx)
+
         self.update_indexes()
 
     def contextMenuEvent(self, evt):
@@ -377,6 +420,7 @@ class DataTree(QtWidgets.QTreeWidget):
             self.ctx_sets(evt, menu)
 
     def ctx_graphs(self, evt, menu):
+        copy_action = menu.addAction('Replicate graph!')
         del_action = menu.addAction('Exterminate graph!')
 
         sort_menu = menu.addMenu('Sort sets')
@@ -387,19 +431,26 @@ class DataTree(QtWidgets.QTreeWidget):
         for c in available_cycles.keys():
             col_menu.addAction(c)
 
+        action = menu.exec(evt.globalPos())
+        if action is None:
+            return
+
         graphs = []
         items = []
         for i in self.selectedIndexes():
             if i.column() == 0:
                 continue
             items.append(self.itemFromIndex(i))
-            graphs.append(self.itemFromIndex(i).data(0, QtCore.Qt.UserRole))
+            graphs.append(self.itemFromIndex(i).data(0, QtCore.Qt.ItemDataRole.UserRole))
 
-        action = menu.exec(evt.globalPos())
         if action == del_action:
             for gid in graphs:
                 self.management.delete_graph(gid)
 
+        elif action == copy_action:
+            for gid in graphs:
+                self.management.copy_graph(gid)
+
         elif action.parent() == col_menu:
             for gid in graphs:
                 self.management.set_cycle(self.management.graphs[gid].sets, action.text())
@@ -414,8 +465,7 @@ class DataTree(QtWidgets.QTreeWidget):
         del_action = menu.addAction('Exterminate sets')
         cp_action = menu.addAction('Replicate sets')
         cat_action = menu.addAction('Join us!')
-        plt_action = None
-        save_action = None
+        plt_action = save_action = extend_action = None
         menu.addSeparator()
         col_menu = menu.addMenu('Color cycle')
         for c in available_cycles.keys():
@@ -433,12 +483,12 @@ class DataTree(QtWidgets.QTreeWidget):
                 continue
 
             else:
-                graph_id = parent.data(0, QtCore.Qt.UserRole)
+                graph_id = parent.data(0, QtCore.Qt.ItemDataRole.UserRole)
                 if graph_id not in idx:
                     idx[graph_id] = []
                 # collect sets in their graph
-                idx[graph_id].append(item.data(0, QtCore.Qt.UserRole))
-                data = self.management[item.data(0, QtCore.Qt.UserRole)]
+                idx[graph_id].append(item.data(0, QtCore.Qt.ItemDataRole.UserRole))
+                data = self.management[item.data(0, QtCore.Qt.ItemDataRole.UserRole)]
                 if data.mode == 'fit':
                     has_fits = True
 
@@ -446,6 +496,7 @@ class DataTree(QtWidgets.QTreeWidget):
             menu.addSeparator()
             plt_action = menu.addAction('Plot fit parameter')
             save_action = menu.addAction('Save fit parameter')
+            extend_action = menu.addAction('Extrapolate fit')
 
         action = menu.exec(evt.globalPos())
 
@@ -469,6 +520,9 @@ class DataTree(QtWidgets.QTreeWidget):
         elif action == save_action:
             self.saveFits.emit(s)
 
+        elif action == extend_action:
+            self.extendFits.emit(s)
+
         elif action.parent() == col_menu:
             self.management.set_cycle(s, action.text())
 
@@ -479,7 +533,7 @@ class DataTree(QtWidgets.QTreeWidget):
         while iterator.value():
             item = iterator.value()
             if item is not None:
-                if item.data(0, QtCore.Qt.UserRole) == gid:
+                if item.data(0, QtCore.Qt.ItemDataRole.UserRole) == gid:
                     item.setBackground(0, QtGui.QBrush(QtGui.QColor('gray')))
                 else:
                     item.setBackground(0, QtGui.QBrush())
@@ -488,11 +542,14 @@ class DataTree(QtWidgets.QTreeWidget):
     def uncheck_sets(self, sets: list[str]):
         self.blockSignals(True)
         iterator = QtWidgets.QTreeWidgetItemIterator(self)
+        self._checked_sets = set()
         while iterator.value():
             item = iterator.value()
             if item is not None:
-                if item.data(0, QtCore.Qt.UserRole) in sets:
-                    item.setCheckState(0, QtCore.Qt.Unchecked)
+                if item.data(0, QtCore.Qt.ItemDataRole.UserRole) in sets:
+                    item.setCheckState(0, QtCore.Qt.CheckState.Unchecked)
+                else:
+                    self._checked_sets.add(item.data(0, QtCore.Qt.ItemDataRole.UserRole))
                 iterator += 1
         self.blockSignals(False)
 
@@ -509,6 +566,7 @@ class DataWidget(QtWidgets.QWidget, Ui_DataWidget):
         self.setupUi(self)
         self.tree = DataTree(self)
         self.verticalLayout.addWidget(self.tree)
+        # noinspection PyUnresolvedReferences
         self.tree.selectionModel().selectionChanged.connect(lambda x, y: self.show_property(x))
 
         self.tree.keyChanged.connect(lambda x, y: self.keyChanged.emit(x, y))
@@ -526,9 +584,9 @@ class DataWidget(QtWidgets.QWidget, Ui_DataWidget):
         self.tree.add_graph(idd, name)
         self.tree.blockSignals(False)
 
-    def add_item(self, idd: str, name: str, gid: str):
+    def add_item(self, idd: str, name: str, value: str, gid: str, update: bool= True):
         self.tree.blockSignals(True)
-        self.tree.add_item((idd, name), gid)
+        self.tree.add_item((idd, name, value), gid, update=update)
         self.tree.blockSignals(False)
 
     def add_item_list(self, loi: list, gid: str):
@@ -536,7 +594,7 @@ class DataWidget(QtWidgets.QWidget, Ui_DataWidget):
         self.tree.add_item(loi, gid)
         self.tree.blockSignals(False)
 
-    def remove_item(self, key):
+    def remove_item(self, key: list[str]):
         self.tree.remove_item(key)
 
     def show_property(self, _: QtCore.QModelIndex = None):
@@ -546,7 +604,7 @@ class DataWidget(QtWidgets.QWidget, Ui_DataWidget):
         sid = []
         for i in self.tree.selectedIndexes():
             if i.column() == 0:
-                sid.append(i.data(role=QtCore.Qt.UserRole))
+                sid.append(i.data(role=QtCore.Qt.ItemDataRole.UserRole))
 
         self.startShowProperty.emit(sid)
 
@@ -555,15 +613,23 @@ class DataWidget(QtWidgets.QWidget, Ui_DataWidget):
         self.proptable.populate(props)
 
     def change_property(self, key1, key2, value):
-        ids = [item.data(0, QtCore.Qt.UserRole) for item in self.tree.selectedItems()]
         if key2 == 'Value':
             try:
                 value = float(value)
             except ValueError:
-                QtWidgets.QMessageBox.warning(self, 'Invalid entry',
-                                              'Value %r is not a valid number for `value`.' % value)
+                QtWidgets.QMessageBox.warning(
+                    self,
+                    'Invalid entry',
+                    f'Value {value!r} is not a valid number for `value`.')
                 return
 
+            ids = []
+            for item in self.tree.selectedItems():
+                ids.append(item.data(0, QtCore.Qt.ItemDataRole.UserRole))
+                item.setToolTip(0, str(value))
+        else:
+            ids = [item.data(0, QtCore.Qt.ItemDataRole.UserRole) for item in self.tree.selectedItems()]
+
         self.propertyChanged.emit(ids, key1, key2, value)
 
     def uncheck_sets(self, sets: list[str]):

src/gui_qt/data/datawidget/properties.py

@@ -41,7 +41,7 @@ class PropWidget(QtWidgets.QWidget):
         idx = table.indexFromItem(item)
         self.propertyChanged.emit(self.tab.tabText(tab_idx),
                                   table.item(idx.row(), idx.column()-1).text(),
-                                  item.data(QtCore.Qt.DisplayRole))
+                                  item.data(QtCore.Qt.ItemDataRole.DisplayRole))
 
     @QtCore.pyqtSlot(int)
     def tab_change(self, idx: int):
@@ -66,10 +66,10 @@ class PropTable(QtWidgets.QTableWidget):
         self.blockSignals(True)
         for k, v in prop.items():
             value_item = QtWidgets.QTableWidgetItem('')
-            value_item.setData(QtCore.Qt.DisplayRole, v)
+            value_item.setData(QtCore.Qt.ItemDataRole.DisplayRole, v)
 
             key_item = QtWidgets.QTableWidgetItem(k)
-            key_item.setFlags(QtCore.Qt.NoItemFlags)
+            key_item.setFlags(QtCore.Qt.ItemFlag.NoItemFlags)
             key_item.setForeground(QtGui.QBrush(QtGui.QColor(0, 0, 0)))
 
             self.setRowCount(self.rowCount()+1)

src/gui_qt/data/integral_widget.py

@@ -42,6 +42,8 @@ class IntegralWidget(QtWidgets.QWidget, Ui_Form):
         self.max_y = inf
         self.min_y = -inf
 
+        self.treeWidget.itemChanged.connect(self._update_by_tree)
+
     def __call__(self, graph_name, items):
         self.label_2.setText(f'Connected to {graph_name}\nChanging tab will remove all integration limits.')
 
@@ -77,7 +79,6 @@ class IntegralWidget(QtWidgets.QWidget, Ui_Form):
         for idx, rnge in enumerate(self.ranges):
             self._update_values(idx, rnge)
 
-
     def add(self, pos):
         x = pos[0]
         self.ranges.append((x, x*1.1))
@@ -108,7 +109,10 @@ class IntegralWidget(QtWidgets.QWidget, Ui_Form):
         item_list = []
         for text, val in [('Start', pts_i[0]), ('Stop', pts_i[1]), ('Areas', 0), ('Ratio', 1.)]:
             child = QtWidgets.QTreeWidgetItem()
-            child.setFlags(QtCore.Qt.NoItemFlags)
+            if text.startswith('S'):
+                child.setFlags(child.flags() | QtCore.Qt.ItemIsEditable)
+            else:
+                child.setFlags(QtCore.Qt.NoItemFlags)
             child.setText(0, f'{text}: {val:.5g}')
             child.setForeground(0, QtGui.QBrush(QtGui.QColor('black')))
 
@@ -121,8 +125,27 @@ class IntegralWidget(QtWidgets.QWidget, Ui_Form):
 
         self._update_values(len(self.ranges) - 1, pts_i)
 
+    def _update_by_tree(self, item: QtWidgets.QTreeWidgetItem) -> None:
+        parent_item = item.parent()
+        idx = self.treeWidget.invisibleRootItem().indexOfChild(parent_item)
+
+        is_left_border = parent_item.indexOfChild(item) == 0
+        current_region = self.lines[idx][0]
+        current_limits = current_region.getRegion()
+
+        new_value = item.text(0)
+        try:
+            new_value = float(new_value)
+            if is_left_border:
+                current_region.setRegion((new_value, current_limits[1]))
+            else:
+                current_region.setRegion((current_limits[0], new_value))
+        except ValueError:
+            self._update_values(idx, current_limits)
+
     def _update_integral(self):
         idx = None
+        reg = None
         sender = self.sender()
         for i, (reg, _) in enumerate(self.lines):
             if sender == reg:
@@ -132,19 +155,20 @@ class IntegralWidget(QtWidgets.QWidget, Ui_Form):
         if idx is None:
             return
 
-        self._update_values(idx, sender.getRegion())
+        self._update_values(idx, reg.getRegion())
 
     def _update_values(self, idx, new_range):
         self.ranges[idx] = new_range
 
         area = self.make_integral(idx, *new_range)
 
+        self.treeWidget.blockSignals(True)
+
         item = self.treeWidget.topLevelItem(idx)
         item.child(0).setText(0, f'Start: {new_range[0]:.5g}')
         item.child(1).setText(0, f'Stop: {new_range[1]:.5g}')
 
         if area is not None:
-            self.areas[idx] = area
             item.child(2).setText(0, f'Area: {area:.5g}')
             if self.max_area > 0:
                 self._set_ratios(idx, self.max_area)
@@ -157,9 +181,12 @@ class IntegralWidget(QtWidgets.QWidget, Ui_Form):
                     self._set_ratios(i, curr_max)
             self.max_area = curr_max
 
+        self.treeWidget.blockSignals(False)
+
     def _set_ratios(self, idx, max_value):
         item = self.treeWidget.invisibleRootItem().child(idx)
         area_i = self.areas[idx]
+
         item.child(3).setText(0, f'Ratio: {area_i / max_value:.3g}')
 
         integral_line = self.lines[idx][1]
@@ -176,7 +203,9 @@ class IntegralWidget(QtWidgets.QWidget, Ui_Form):
         if integral.size != 0:
             area = integral[-1, 1]
             scale = (self.max_y-self.min_y) / area
-            self.lines[idx][1].setData(x=integral[:, 0], y=integral[:, 1]*scale  + self.min_y)
+            self.lines[idx][1].setData(x=integral[:, 0], y=integral[:, 1]*scale + self.min_y)
+
+            self.areas[idx] = area
 
             return area
 

src/gui_qt/data/point_select.py

@@ -177,7 +177,7 @@ class PointSelectWidget(QtWidgets.QWidget, Ui_Form):
                     it.setText(f'{pos[0]:.5g} - {pos[1]:.5g}')
                     self.peaktable.blockSignals(False)
                     it_pts.blockSignals(True)
-                    it_pts.setRegion(pos)
+                    it_pts.setRegion(pos, use_log=True)
                     it_pts.blockSignals(False)
                 undo = False
 
@@ -187,10 +187,16 @@ 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):
-        self.graph_combobox.setEnabled(checked!=QtCore.Qt.Checked)
+        self.graph_combobox.setEnabled(checked != QtCore.Qt.Checked)

src/gui_qt/data/shift_graphs.py

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

src/gui_qt/data/signaledit/__init__.py

@@ -1,2 +1,2 @@
-from .phase_dialog import QApodDialog, QPhasedialog
+from .phase_dialog import QPreviewDialog
 from .baseline_dialog import QBaselineDialog

src/gui_qt/data/signaledit/editsignalwidget.py

@@ -1,3 +1,4 @@
+from nmreval.lib.logger import logger
 from nmreval.math import apodization
 from nmreval.lib.importer import find_models
 from nmreval.utils.text import convert
@@ -46,7 +47,7 @@ class EditSignalWidget(QtWidgets.QWidget, Ui_Form):
                 stype = 'pts'
             else:
                 try:
-                    _nop = float(self.lineEdit.text())
+                    _nop = float(self.ls_lineEdit.text())
                 except ValueError:
                     _nop = 0.0
                 stype = 'time'
@@ -67,7 +68,7 @@ class EditSignalWidget(QtWidgets.QWidget, Ui_Form):
                 self.do_something.emit(sender, (ph0, ph1, pvt))
 
         else:
-            print('You should never reach this by accident.')
+            logger.warning(f'You should never reach this by accident, invalid sender {sender!r}')
 
     @QtCore.pyqtSlot(int, name='on_apodcombobox_currentIndexChanged')
     def change_apodization(self, index):

src/gui_qt/data/signaledit/phase_dialog.py

@@ -1,119 +1,43 @@
 from __future__ import annotations
 
-import numpy as np
 from pyqtgraph import mkPen
-from numpy import inf, linspace
-from numpy.fft import fft, fftfreq, fftshift
+import numpy as np
+from numpy import pi
+from numpy.fft import fft, fftshift, fftfreq
 
+from nmreval.data import FID, Spectrum
 from ...lib.pg_objects import PlotItem, LogInfiniteLine
 from nmreval.lib.importer import find_models
 from nmreval.math import apodization as apodization
 from nmreval.utils.text import convert
 
-from ...Qt import QtCore, QtWidgets
+from ...Qt import QtCore, QtWidgets, QtGui
 from ..._py.apod_dialog import Ui_ApodEdit
-from ..._py.phase_corr_dialog import Ui_SignalEdit
 from ...lib.forms import FormWidget
 
 
-class QPreviewDialogs(QtWidgets.QDialog):
+class QPreviewDialog(QtWidgets.QDialog, Ui_ApodEdit):
     finished = QtCore.pyqtSignal(str, tuple)
 
     def __init__(self, parent=None):
         super().__init__(parent=parent)
 
-        self.data = []
-        self.graphs = []
-
-        self.mode = ''
-
-    def setRange(self, xlim: list, ylim: list, logmode: list[bool]):
-        self.graphicsView.getPlotItem().setLogMode(x=logmode[0], y=logmode[1])
-        if logmode[0]:
-            xlim = [np.log10(x) for x in xlim]
-        if logmode[1]:
-            ylim = [np.log10(y) for y in ylim]
-
-        self.graphicsView.setRange(xRange=xlim, yRange=ylim, padding=0, disableAutoRange=True)
-
-    def add_data(self, x, y):
-        self.data.append((x, y))
-        real_plt = PlotItem(x=x, y=y.real, pen=mkPen('b'), )
-        imag_plt = PlotItem(x=x, y=y.imag, pen=mkPen('r'))
-        self.graphs.append((real_plt, imag_plt))
-        self.graphicsView.addItem(real_plt)
-        self.graphicsView.addItem(imag_plt)
-
-    def done(self, val):
-        self.cleanup()
-        super().done(val)
-
-    def close(self):
-        self.cleanup()
-        super().close()
-
-    def accept(self):
-        self.finished.emit(self.mode, self.get_value())
-        super().accept()
-
-    def get_value(self):
-        raise NotImplementedError
-
-    def cleanup(self):
-        self.blockSignals(True)
-
-        for line in self.graphs:
-            for g in line:
-                self.graphicsView.removeItem(g)
-                del g
-
-        self.graphicsView.clear()
-
-        self.data = []
-        self.graphs = []
-
-        self.blockSignals(False)
-
-
-class QPhasedialog(QPreviewDialogs, Ui_SignalEdit):
-    def __init__(self, parent=None):
-        super().__init__(parent=parent)
         self.setupUi(self)
 
-        self.mode = 'ph'
+        self.data = []
+        self.graphs = []
+        self._tmp_data_bl = []
+        self._tmp_data_zf = []
+        self._tmp_data_ls = []
+        self._tmp_data_ap = []
+        self._tmp_data_ph = []
 
         self.pvt_line = LogInfiniteLine(pos=0, movable=True)
-        self.graphicsView.addItem(self.pvt_line)
+        self.freq_graph.addItem(self.pvt_line)
         self.pvt_line.sigPositionChanged.connect(self.move_line)
 
-    @QtCore.pyqtSlot(float, name='on_ph1slider_valueChanged')
-    @QtCore.pyqtSlot(float, name='on_ph0slider_valueChanged')
-    def _temp_phase(self, *args):
-        ph0, ph1, pvt = self.get_value()
-        self.pvt_line.setValue(pvt)
+        self.ls_lineedit.hide()
 
-        for i, (x, y) in enumerate(self.data):
-            phasecorr = np.exp(-1j * (ph0 + ph1*(x-pvt)/np.max(x))*np.pi/180.)
-            _y = y * phasecorr
-
-            self.graphs[i][0].setData(x=x, y=_y.real)
-            self.graphs[i][1].setData(x=x, y=_y.imag)
-
-    def get_value(self):
-        return float(self.ph0slider.text()), float(self.ph1slider.text()), float(self.pivot_lineedit.text())
-
-    def move_line(self, evt):
-        self.pivot_lineedit.setText(f'{evt.value():.5g}')
-
-
-class QApodDialog(QPreviewDialogs, Ui_ApodEdit):
-    def __init__(self, parent=None):
-        super().__init__(parent=parent)
-        self.setupUi(self)
-
-        self._limits = (-inf, inf), -inf
-
-        self.apods = []
         self.apods = find_models(apodization)
 
         self.apodcombobox.blockSignals(True)
@@ -122,72 +46,288 @@ class QApodDialog(QPreviewDialogs, Ui_ApodEdit):
         self.apodcombobox.blockSignals(False)
 
         self.apod_graph = PlotItem(x=[], y=[])
-        self.graphicsView.addItem(self.apod_graph)
+        self.time_graph.addItem(self.apod_graph)
 
-        self.mode = 'ap'
+        for g in [self.freq_graph, self.time_graph]:
+            pl = g.getPlotItem()
+            pl.hideButtons()
+            pl.setMenuEnabled(False)
+
+        self._all_time = None
+        self._all_freq = None
 
         self.change_apodization(0)
 
-    def add_data(self, x, y):
-        real_plt = PlotItem(x=x, y=y.real, pen=mkPen('b'))
-        # imag_plt = (x=x, y=y.imag, pen=pg.mkPen('r'))
-        self.graphicsView.addItem(real_plt)
-        # self.graphicsView.addItem(imag_plt)
+        self.shift_box.clicked.connect(self._update_shift)
+        self.ls_spinbox.valueChanged.connect(self._update_shift)
+        self.ls_lineedit.setValidator(QtGui.QDoubleValidator())
+        self.ls_lineedit.textChanged.connect(self._update_shift)
 
+        self.zerofill_box.clicked.connect(self._update_zf)
+        self.zf_spinbox.valueChanged.connect(self._update_zf)
+
+        self.apod_box.clicked.connect(self._update_apod)
+
+        self.phase_box.clicked.connect(self._update_phase)
+        self.ph0_spinbox.valueChanged.connect(self._update_phase)
+        self.ph1_spinbox.valueChanged.connect(self._update_phase)
+        self.pivot_lineedit.setValidator(QtGui.QDoubleValidator())
+        self.pivot_lineedit.textChanged.connect(self._update_phase)
+        self.pivot_lineedit.textEdited.connect(lambda x: self.pvt_line.setValue(float(x)))
+
+    def add_data(self: QPreviewDialog, data: FID | Spectrum) -> bool:
+        if isinstance(data, FID):
+            valid, (real_plt, imag_plt, real_plt_fft, imag_plt_fft) = self._prep_time(data)
+
+        elif isinstance(data, Spectrum):
+            valid, (real_plt, imag_plt, real_plt_fft, imag_plt_fft) = self._prep_freq(data)
+
+        else:
+            return False
+
+        if not valid:
+            return False
+
+        x_len = data.x.size
+        self.zf_spinbox.setMaximum(min(2**17//x_len, 3))
+
+        self.time_graph.addItem(imag_plt)
+        self.time_graph.addItem(real_plt)
+
+        self.freq_graph.addItem(imag_plt_fft)
+        self.freq_graph.addItem(real_plt_fft)
+
+        self.data.append(data)
+        for p in [self._tmp_data_bl, self._tmp_data_ls]:
+            p.append(data.y.copy())
+
+        for p in [self._tmp_data_zf, self._tmp_data_ap]:
+            p.append((data.x, data.y.copy()))
+
+        self.graphs.append((real_plt, imag_plt, real_plt_fft, imag_plt_fft))
+
+        return True
+
+    def _prep_time(self, data) -> tuple[bool, tuple]:
+        if self._all_freq:
+            _ = QtWidgets.QMessageBox.warning(self, 'Mixed types',
+                                              'Time signals and spectra cannot be edited at the same time.')
+            return False, tuple()
+
+        fid = data.copy()
+        spec = self._temp_fft_time(fid.x, fid.y, self.baseline_box.isChecked())
+        self._all_time = True
+        self._all_freq = False
+
+        real_plt = PlotItem(x=fid.x, y=fid.y.real, pen=mkPen('b'))
+        imag_plt = PlotItem(x=fid.x, y=fid.y.imag, pen=mkPen('r'))
+
+        real_plt_fft = PlotItem(x=spec[0], y=spec[1].real, pen=mkPen('b'))
+        imag_plt_fft = PlotItem(x=spec[0], y=spec[1].imag, pen=mkPen('r'))
+
+        self._tmp_data_ph.append((data.x, data.y, spec[0], spec[1]))
+
+        return True, (real_plt, imag_plt, real_plt_fft, imag_plt_fft)
+
+    def _prep_freq(self, data) -> tuple[bool, tuple]:
+        if self._all_time:
+            _ = QtWidgets.QMessageBox.warning(self, 'Mixed types',
+                                                  'Time signals and spectra cannot be edited at the same time.')
+            return False, tuple()
+
+        spec = data.copy()
+        fid = self._temp_fft_time(spec.x, spec.y, self.baseline_box.isChecked())
+        self._all_time = False
+        self._all_freq = True
+
+        real_plt = PlotItem(x=fid[0], y=fid[1].real, pen=mkPen('b'))
+        imag_plt = PlotItem(x=fid[0], y=fid[1].imag, pen=mkPen('r'))
+
+        real_plt_fft = PlotItem(x=spec.x, y=spec.y.real, pen=mkPen('b'))
+        imag_plt_fft = PlotItem(x=spec.x, y=spec.y.imag, pen=mkPen('r'))
+
+        self._tmp_data_ph.append((data.x, data.y, spec.x, spec.y))
+
+        return True, (real_plt, imag_plt, real_plt_fft, imag_plt_fft)
+
+    @QtCore.pyqtSlot(name='on_baseline_box_clicked')
+    def _update_bl(self):
+        if self.baseline_box.isChecked():
+            for y in self._tmp_data_bl:
+                self._temp_baseline(y)
+        else:
+            for i, d in enumerate(self.data):
+                self._tmp_data_bl[i] = d.y.copy()
+
+        self._update_shift()
+
+    def _update_shift(self):
+        if self.shift_box.isChecked():
+            if self.ls_combobox.currentIndex() == 0:
+                num_points = self.ls_spinbox.value()
+                is_time = False
+            else:
+                num_points = float(self.ls_lineedit.text())
+                is_time = True
+
+            for i, y in enumerate(self._tmp_data_bl):
+                self._tmp_data_ls[i] = self._temp_leftshift(self.data[i].dx, y, num_points, is_time)
+
+        else:
+            for i, y in enumerate(self._tmp_data_bl):
+                self._tmp_data_ls[i] = y
+
+        self._update_zf()
+
+    def _update_zf(self):
+        zf_padding = self.zf_spinbox.value()
+
+        if self.zerofill_box.isChecked():
+            for i, y in enumerate(self._tmp_data_ls):
+                self._tmp_data_zf[i] = self._temp_zerofill(self.data[i].x, y, zf_padding)
+
+        else:
+            for i, y in enumerate(self._tmp_data_ls):
+                self._tmp_data_zf[i] = self.data[i].x, y
+
+        self._update_apod()
+
+    def _update_apod(self):
+        if self.apod_box.isChecked():
+            model = self.apods[self.apodcombobox.currentIndex()]
+            p = self._get_parameter()
+
+            x_limit = np.inf, -np.inf
+            y_limit = -np.inf
+
+            for i, (x, y) in enumerate(self._tmp_data_zf):
+                self._tmp_data_ap[i] = x, y * model.apod(x, *p)
+                y_limit = max(y.real.max(), y_limit)
+                x_limit = min(x_limit[0], x.min()), max(x_limit[1], x.max())
+
+            _x_apod = np.linspace(*x_limit, num=150)
+            _y_apod = model.apod(_x_apod, *p)
+            self.apod_graph.setData(x=_x_apod, y=y_limit * _y_apod)
+            self.apod_graph.show()
+
+        else:
+            for i, (x, y) in enumerate(self._tmp_data_zf):
+                self._tmp_data_ap[i] = x, y
+
+            self.apod_graph.hide()
+
+        self._update_phase()
+
+    def _update_phase(self):
+        if self.phase_box.isChecked():
+            pvt = float(self.pivot_lineedit.text())
+            self.pvt_line.show()
+            ph0 = self.ph0_spinbox.value()
+            ph1 = self.ph1_spinbox.value()
+
+            for i, (x, y) in enumerate(self._tmp_data_ap):
+                x_fft, y_fft = self._temp_fft(x, y, self.baseline_box.isChecked())
+
+                if ph0 != 0:
+                    y = self._temp_phase(x, y, ph0, 0, 0)
+                    y_fft = self._temp_phase(x, y_fft, ph0, ph1, pvt)
+                elif ph1 != 0:
+                    y_fft = self._temp_phase(x, y_fft, ph0, ph1, pvt)
+
+                self._tmp_data_ph[i] = x, y, x_fft, y_fft
+
+        else:
+            self.pvt_line.hide()
+            for i, (x, y) in enumerate(self._tmp_data_ap):
+                self._tmp_data_ph[i] = x, y, *self._temp_fft(x, y, self.baseline_box.isChecked())
+
+        self._update_plots()
+
+    def _update_plots(self):
+        for i, (x, y, xf, yf) in enumerate(self._tmp_data_ph):
+            self.graphs[i][0].setData(x=x, y=y.real)
+            self.graphs[i][1].setData(x=x, y=y.imag)
+
+            self.graphs[i][2].setData(x=xf, y=yf.real)
+            self.graphs[i][3].setData(x=xf, y=yf.imag)
+
+    @staticmethod
+    def _temp_baseline_time(y):
+        y -= y[int(-0.12 * y.size):].mean()
+
+    @staticmethod
+    def _temp_baseline_freq(y):
+        region = int(0.12 * y.size)
+        y -= np.mean([y[-region:], y[:region]])
+
+    @staticmethod
+    def _temp_phase(x: np.ndarray, y: np.ndarray, ph0: float, ph1: float, pvt: float) -> np.ndarray:
+        phase_correction = np.exp(-1j * (ph0 + ph1 * (x - pvt) / x.max()) * pi / 180.)
+        _y = y * phase_correction
+
+        return _y
+
+    @staticmethod
+    def _temp_zerofill(x: np.ndarray, y: np.ndarray, num_padding: int) -> tuple[np.ndarray, np.ndarray]:
+        length = x.size
+        factor = 2**num_padding
+
+        _y = np.r_[y, np.zeros((factor-1) * length)]
+
+        _temp_x = np.arange(1,  (factor-1) * length+1) * (x[1]-x[0]) + np.max(x)
+        _x = np.r_[x, _temp_x]
+
+        return _x, _y
+
+    @staticmethod
+    def _temp_leftshift(dx: np.ndarray, y: np.ndarray, points: float | int, is_time: bool) -> np.ndarray:
+        if is_time:
+            points = int(points//dx)
+        _y = np.roll(y, -points)
+        _y[-points-1:] = 0
+
+        return _y
+
+    @staticmethod
+    def _temp_fft_time(x: np.ndarray, y: np.ndarray, baseline: bool = False) -> tuple[np.ndarray, np.ndarray]:
         y_fft = fftshift(fft(y))
         x_fft = fftshift(fftfreq(len(x), d=x[1]-x[0]))
-        real_plt_fft = PlotItem(x=x_fft, y=y_fft.real, pen=mkPen('b'))
-        # imag_plt_fft = pg.PlotDataItem(x=x_fft, y=y_fft.imag, pen=pg.mkPen('b'))
-        self.graphicsView_2.addItem(real_plt_fft)
-        # self.graphicsView_2.addItem(imag_plt_fft)
 
-        self.graphs.append((real_plt, real_plt_fft))
-        self.data.append((x, y, x_fft))
+        if baseline:
+            QPreviewDialog._temp_baseline_freq(y_fft)
 
-        xlimits = (max(x.min(), self._limits[0][0]), min(x.max(), self._limits[0][1]))
-        ylimit = max(self._limits[1], y.real.max())
-        self._limits = xlimits, ylimit
+        return x_fft, y_fft
+
+    @staticmethod
+    def _temp_fft_freq(x: np.ndarray, y: np.ndarray, _=None):
+        return x, y
+
+    def move_line(self, evt):
+        self.pivot_lineedit.setText(f'{evt.value():.5g}')
 
     @QtCore.pyqtSlot(int, name='on_apodcombobox_currentIndexChanged')
-    def change_apodization(self, index):
+    def change_apodization(self, index: int) -> None:
         # delete old widgets
         self.eqn_label.setText(convert(self.apods[index].equation))
         while self.widget_layout.count():
             item = self.widget_layout.takeAt(0)
+            if isinstance(item, FormWidget):
+                item.disconnect()
+
             try:
                 item.widget().deleteLater()
             except AttributeError:
                 pass
 
         # set up parameter widgets for new model
-        for k, v in enumerate(self.apods[index]().params):
-            widgt = FormWidget(name=v)
-            widgt.valueChanged.connect(self._temp_apod)
-            self.widget_layout.addWidget(widgt)
+        for k, v in enumerate(self.apods[index].params):
+            widget = FormWidget(name=v)
+            widget.value = 1
+            widget.valueChanged.connect(self._update_apod)
+            self.widget_layout.addWidget(widget)
 
         self.widget_layout.addStretch()
-        self._temp_apod()
-
-    def _temp_apod(self):
-        apodmodel = self.apods[self.apodcombobox.currentIndex()]
-        p = self._get_parameter()
-
-        if self.data:
-            for i, (x, y, x_fft) in enumerate(self.data):
-                y2 = apodmodel.apod(x, *p)
-                _y = y2 * y
-                self.graphs[i][0].setData(x=x, y=_y.real)
-                # self.graphs[i][1].setData(y=_y.imag)
-                y_fft = fftshift(fft(_y))
-                self.graphs[i][1].setData(x=x_fft, y=y_fft.real)
-                # self.graphs[i][3].setData(y=y_fft.imag)
-
-        _x_apod = linspace(self._limits[0][0], self._limits[0][1])
-        try:
-            _y_apod = apodmodel.apod(_x_apod, *p)
-            self.apod_graph.setData(x=_x_apod, y=self._limits[1]*_y_apod)
-        except IndexError:
-            pass
+        self._update_apod()
 
     def _get_parameter(self):
         p = []
@@ -201,8 +341,104 @@ class QApodDialog(QPreviewDialogs, Ui_ApodEdit):
 
         return p
 
-    def get_value(self):
-        apodmodel = self.apods[self.apodcombobox.currentIndex()]
-        p = self._get_parameter()
+    @QtCore.pyqtSlot(int, name='on_ls_combobox_currentIndexChanged')
+    def change_ls(self, idx: int) -> None:
+        self.ls_lineedit.setVisible(bool(idx))
+        self.ls_spinbox.setVisible(not bool(idx))
+
+    @QtCore.pyqtSlot(bool, name='on_ft_checkbox_stateChanged')
+    def change_ft(self, state: bool):
+        self.ph1_spinbox.setEnabled(state)
+        self.pivot_lineedit.setEnabled(state)
+
+    def cleanup(self):
+        self.blockSignals(True)
+
+        for line in self.graphs:
+            for g in line:
+                self.time_graph.removeItem(g)
+                self.freq_graph.removeItem(g)
+                del g
+
+        self.time_graph.clear()
+        self.freq_graph.clear()
+
+        self._tmp_data_ap = []
+        self._tmp_data_bl = []
+        self._tmp_data_ls = []
+        self._tmp_data_ph = []
+        self._tmp_data_zf = []
+
+        self.data = []
+        self.graphs = []
+        self.freq_graph.removeItem(self.pvt_line)
+
+        self.blockSignals(False)
+
+    def get_value(self):
+        edits = [(None,), (None,), (None,), (None,), (None,), (None,)]
+
+        if self.baseline_box.isChecked():
+            edits[0] = (True,)
+
+        if self.zerofill_box.isChecked():
+            edits[2] = (self.zf_spinbox.value(),)
+
+        if self.shift_box.isChecked():
+            if self.ls_combobox.currentIndex() == 0:
+                edits[1] = (self.ls_spinbox.value(), 'pts')
+            else:
+                edits[1] = (float(self.ls_lineedit.text()), 'time')
+
+        if self.apod_box.isChecked():
+            edits[3] = (self._get_parameter(), self.apods[self.apodcombobox.currentIndex()])
+
+        if self.phase_box.isChecked():
+            edits[4] = (self.ph0_spinbox.value(),  self.ph1_spinbox.value(), float(self.pivot_lineedit.text()))
+
+        if self.ft_box.isChecked():
+            edits[5] = (self.phase_before_button.isChecked(),)
+
+        return edits
+
+    def exec(self):
+        self._prepare_ui()
+        return super().exec()
+
+    def _prepare_ui(self):
+        """Stuff we have to do before showing the window but after all the data was added"""
+
+        vb = self.freq_graph.getPlotItem().getViewBox()
+        vb.disableAutoRange(axis=vb.YAxis)
+
+        vb = self.time_graph.getPlotItem().getViewBox()
+        vb.disableAutoRange(axis=vb.YAxis)
+        if self._all_time is not None:
+            self.zerofill_box.setVisible(self._all_time)
+            self.apod_box.setVisible(self._all_time)
+            self.shift_box.setVisible(self._all_time)
+            self.time_graph.setVisible(self._all_time)
+            self.logtime_widget.setVisible(self._all_time)
+
+        self._temp_baseline = self._temp_baseline_time if self._all_time else self._temp_baseline_freq
+        self._temp_fft = self._temp_fft_time if self._all_time else self._temp_fft_freq
+
+    @QtCore.pyqtSlot(int, name='on_logx_time_stateChanged')
+    @QtCore.pyqtSlot(int, name='on_logy_time_stateChanged')
+    @QtCore.pyqtSlot(int, name='on_logx_freq_stateChanged')
+    @QtCore.pyqtSlot(int, name='on_logy_freq_stateChanged')
+    def set_log(self, state: int):
+        switch = {
+            self.logx_time: lambda _x: self.time_graph.setLogMode(x=_x),
+            self.logy_time: lambda _x: self.time_graph.setLogMode(y=_x),
+            self.logx_freq: lambda _x: self.freq_graph.setLogMode(x=_x),
+            self.logy_freq: lambda _x: self.freq_graph.setLogMode(y=_x),
+        }[self.sender()]
+        switch(state == QtCore.Qt.Checked)
+
+        vb = self.freq_graph.getPlotItem().getViewBox()
+        vb.disableAutoRange(axis=vb.YAxis)
+
+        vb = self.time_graph.getPlotItem().getViewBox()
+        vb.disableAutoRange(axis=vb.YAxis)
 
-        return p, apodmodel

src/gui_qt/data/valueeditwidget.py

@@ -3,10 +3,10 @@ from __future__ import annotations
 from typing import Any
 
 from numpy import ndarray, iscomplexobj, asarray
-from pyqtgraph import PlotDataItem
 
 from ..Qt import QtGui, QtCore, QtWidgets
 from .._py.valueeditor import Ui_MaskDialog
+from ..lib.pg_objects import PlotItem
 
 
 class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
@@ -35,13 +35,13 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
 
         self.tableView.setModel(self.model)
         self.tableView.setSelectionModel(self.selection_model)
-        self.tableView.setContextMenuPolicy(QtCore.Qt.CustomContextMenu)
+        self.tableView.setContextMenuPolicy(QtCore.Qt.ContextMenuPolicy.CustomContextMenu)
         self.tableView.customContextMenuRequested.connect(self.ctx)
 
-        self.selection_real = PlotDataItem(x=[], y=[], symbolSize=25, symbol='x',
-                                           pen=None, symbolPen='#c9308e', symbolBrush='#c9308e')
-        self.selection_imag = PlotDataItem(x=[], y=[], symbolSize=25, symbol='+',
-                                           pen=None, symbolPen='#dcdcdc', symbolBrush='#dcdcdc')
+        self.selection_real = PlotItem(x=[], y=[], symbolSize=25, symbol='x',
+                                       pen=None, symbolPen='#c9308e', symbolBrush='#c9308e')
+        self.selection_imag = PlotItem(x=[], y=[], symbolSize=25, symbol='+',
+                                       pen=None, symbolPen='#dcdcdc', symbolBrush='#dcdcdc')
 
     def __call__(self, items: dict):
         self.items = items
@@ -133,7 +133,7 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
     def keyPressEvent(self, evt):
         if evt.matches(QtGui.QKeySequence.Copy):
             self.copy_selection()
-        elif evt.key() == QtCore.Qt.Key_Delete:
+        elif evt.key() == QtCore.Qt.Key.Key_Delete:
             self.delete_item()
         else:
             super().keyPressEvent(evt)
@@ -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, *_):
@@ -221,7 +229,7 @@ class ValueModel(QtCore.QAbstractTableModel):
     """
     itemChanged = QtCore.pyqtSignal(int, int, str)
     load_number = 20
-    maskRole = QtCore.Qt.UserRole+321
+    maskRole = QtCore.Qt.ItemDataRole.UserRole+321
 
     def __init__(self, parent=None):
         super().__init__(parent=parent)
@@ -232,7 +240,7 @@ class ValueModel(QtCore.QAbstractTableModel):
         self.mask = None
         self.headers = ['x', 'y', '\u0394y']
         for i, hd in enumerate(self.headers):
-            self.setHeaderData(i, QtCore.Qt.Horizontal, hd)
+            self.setHeaderData(i, QtCore.Qt.Orientation.Horizontal, hd)
 
     def rowCount(self, *args, **kwargs) -> int:
         return self.total_rows
@@ -250,28 +258,28 @@ class ValueModel(QtCore.QAbstractTableModel):
         self.mask = mask.tolist()
 
         self.endResetModel()
-        self.dataChanged.emit(self.index(0, 0), self.index(0, 1), [QtCore.Qt.DisplayRole])
+        self.dataChanged.emit(
+            self.index(0, 0),
+            self.index(0, 1), [QtCore.Qt.ItemDataRole.DisplayRole]
+        )
 
-    def data(self, idx: QtCore.QModelIndex, role=QtCore.Qt.DisplayRole) -> Any:
+    def data(self, idx: QtCore.QModelIndex, role=QtCore.Qt.ItemDataRole.DisplayRole) -> Any:
         if not idx.isValid():
             return
 
         row = idx.row()
-        if role in [QtCore.Qt.DisplayRole, QtCore.Qt.EditRole]:
+        if role in [QtCore.Qt.ItemDataRole.DisplayRole, QtCore.Qt.ItemDataRole.EditRole]:
             val = self._data[row][idx.column()]
-            if isinstance(val, complex):
-                return f'{val.real:.8g}{val.imag:+.8g}j'
-            else:
-                return f'{val:.8g}'
+            return self.as_string(val)
 
-        elif role == QtCore.Qt.BackgroundRole:
+        elif role == QtCore.Qt.ItemDataRole.BackgroundRole:
             pal = QtGui.QGuiApplication.palette()
             if not self.mask[row]:
                 return pal.color(QtGui.QPalette.Disabled, QtGui.QPalette.Base)
             else:
                 return pal.color(QtGui.QPalette.Base)
 
-        elif role == QtCore.Qt.ForegroundRole:
+        elif role == QtCore.Qt.ItemDataRole.ForegroundRole:
             pal = QtGui.QGuiApplication.palette()
             if not self.mask[row]:
                 return pal.color(QtGui.QPalette.Disabled, QtGui.QPalette.Text)
@@ -284,7 +292,7 @@ class ValueModel(QtCore.QAbstractTableModel):
         else:
             return
 
-    def setData(self, idx: QtCore.QModelIndex, value: str | bool, role=QtCore.Qt.DisplayRole) -> Any:
+    def setData(self, idx: QtCore.QModelIndex, value: str | bool, role=QtCore.Qt.ItemDataRole.DisplayRole) -> Any:
         col, row = idx.column(), idx.row()
 
         if role == ValueModel.maskRole:
@@ -294,12 +302,17 @@ class ValueModel(QtCore.QAbstractTableModel):
             return True
 
         if value:
-            if role == QtCore.Qt.EditRole:
+            if role == QtCore.Qt.ItemDataRole.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])
@@ -312,9 +325,9 @@ class ValueModel(QtCore.QAbstractTableModel):
         else:
             return False
 
-    def headerData(self, section: int, orientation, role=QtCore.Qt.DisplayRole) -> Any:
-        if role == QtCore.Qt.DisplayRole:
-            if orientation == QtCore.Qt.Horizontal:
+    def headerData(self, section: int, orientation, role=QtCore.Qt.ItemDataRole.DisplayRole) -> Any:
+        if role == QtCore.Qt.ItemDataRole.DisplayRole:
+            if orientation == QtCore.Qt.Orientation.Horizontal:
                 return self.headers[section]
             else:
                 return str(section+1)
@@ -336,7 +349,7 @@ class ValueModel(QtCore.QAbstractTableModel):
         self.endInsertRows()
 
     def flags(self, idx: QtCore.QModelIndex) -> QtCore.Qt.ItemFlag:
-        return QtCore.QAbstractTableModel.flags(self, idx) | QtCore.Qt.ItemIsEditable
+        return QtCore.QAbstractTableModel.flags(self, idx) | QtCore.Qt.ItemFlag.ItemIsEditable
 
     def removeRows(self, pos: int, rows: int, parent=None, *args, **kwargs) -> bool:
         self.beginRemoveRows(parent, pos, pos+rows-1)
@@ -368,3 +381,10 @@ 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:.13g}{value.imag:+.13g}j'
+        else:
+            return f'{value:.13g}'

src/gui_qt/dsc/glass_dialog.py

@@ -0,0 +1,375 @@
+from itertools import cycle
+
+from numpy import array, nan, isnan
+from pyqtgraph import mkPen, mkBrush
+
+from nmreval.dsc.hodge import tau_hodge
+from nmreval.lib.colors import Tab10
+from ..Qt import QtWidgets, QtCore
+from .._py.tnmh_dialog import Ui_DSCEvalDialog
+from ..lib.pg_objects import PlotItem, RegionItem
+
+from nmreval.data import DSC, Points
+
+
+class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
+    newData = QtCore.pyqtSignal(dict, str)
+
+    def __init__(self, management, parent=None):
+        super().__init__(parent=parent)
+
+        self.setupUi(self)
+
+        self._management = management
+        self._colors = cycle(Tab10)
+
+        self._dsc = {}
+        self._plots = {}
+        self._tg_value = {}
+        self._fit = {}
+        self._hodge = {
+            'onset': (
+                PlotItem(x=[], y=[], pen=None, symbol='o', symbolBrush=Tab10.TabBlue.rgb(), name='Onset'),
+                None,
+                (PlotItem(x=[], y=[], pen=mkPen({'color': Tab10.TabBlue.rgb()})),
+                 PlotItem(x=[], y=[], pen=None, symbol='o', symbolBrush=Tab10.TabBlue.rgb())),
+                None,
+            ),
+            'midpoint': (
+                PlotItem(x=[], y=[], pen=None, symbol='s', symbolBrush=Tab10.TabOrange.rgb(), name='Midpoint'),
+                None,
+                (PlotItem(x=[], y=[], pen=mkPen({'color': Tab10.TabOrange.rgb()})),
+                 PlotItem(x=[], y=[], pen=None, symbol='s', symbolBrush=Tab10.TabOrange.rgb())),
+                None,
+            ),
+            'end': (
+                PlotItem(x=[], y=[], pen=None, symbol='t', symbolBrush=Tab10.TabGreen.rgb(), name='End'),
+                None,
+                (PlotItem(x=[], y=[], pen=mkPen({'color': Tab10.TabGreen.rgb()})),
+                 PlotItem(x=[], y=[], pen=None, symbol='t', symbolBrush=Tab10.TabGreen.rgb())),
+                None,
+            ),
+            'inflection': (
+                PlotItem(x=[], y=[], pen=None, symbol='d', symbolBrush=Tab10.TabRed.rgb(), name='Inflection'),
+                None,
+                (PlotItem(x=[], y=[], pen=mkPen({'color': Tab10.TabRed.rgb()})),
+                 PlotItem(x=[], y=[], pen=None, symbol='d', symbolBrush=Tab10.TabRed.rgb())),
+                None,
+            ),
+            'fictive': (
+                PlotItem(x=[], y=[], pen=None, symbol='t1', symbolBrush=Tab10.TabPurple.rgb(), name='Fictive'),
+                None,
+                (PlotItem(x=[], y=[], pen=mkPen({'color': Tab10.TabPurple.rgb()})),
+                 PlotItem(x=[], y=[], pen=None, symbol='t1', symbolBrush=Tab10.TabPurple.rgb())),
+                None,
+            ),
+        }
+        self._lines = {}
+        self.tau_plot.getPlotItem().addLegend()
+        for plt, _, fitplt, _ in self._hodge.values():
+            self.tau_plot.addItem(plt)
+            self.tghodge_graph.addItem(fitplt[0])
+            self.tghodge_graph.addItem(fitplt[1])
+        self.tau_plot.setLogMode(y=True)
+        self.tghodge_graph.setLogMode(y=True)
+
+        self.limits = RegionItem(), RegionItem()
+        for lim in self.limits:
+            self.dsc_plot.addItem(lim)
+        self._limitless = True
+
+        self.add_sets()
+
+        self.tnmh_graph_check.stateChanged.connect(lambda state: self.tnmh_graph_combo.setEnabled(not bool(state)))
+        self.hodge_graph_check.stateChanged.connect(lambda state: self.hodge_graph_combo.setEnabled(not bool(state)))
+
+        self.next_button.clicked.connect(lambda: self.stackedWidget.setCurrentIndex((self.stackedWidget.currentIndex() + 1) % 3))
+        self.back_button.clicked.connect(lambda: self.stackedWidget.setCurrentIndex((self.stackedWidget.currentIndex() + 2) % 3))
+
+        self.listWidget.itemChanged.connect(self.change_visibility)
+
+    def __call__(self):
+        self.clear()
+        self._colors = cycle(Tab10)
+        self.add_sets()
+
+        return self
+
+    def clear(self):
+        self.listWidget.clear()
+        self.tg_tree.clear()
+        self.tnmh_tree.clear()
+
+        for plots in self._plots.values():
+            for val in plots:
+                self.dsc_plot.removeItem(val)
+                self.tnmh_graphics.removeItem(val)
+
+        for key, plt in self._hodge.items():
+            plt[0].setData(x=[], y=[])
+            plt[2][0].setData(x=[], y=[])
+            plt[2][1].setData(x=[], y=[])
+            self._hodge[key] = (plt[0], None, plt[2], None)
+
+        self._dsc = {}
+        self._plots = {}
+        self._tg_value = {}
+        self._lines = {}
+        self._fit = {}
+
+        self.stackedWidget.setCurrentIndex(0)
+
+    def add_sets(self):
+        for w in (self.tnmh_graph_combo, self.hodge_graph_combo):
+            w.clear()
+            for graphs in self._management.graphs.list():
+                w.addItem(graphs[1], userData=graphs[0])
+
+        min_x = 10_000_000
+        max_x = -10_000_000
+        for (key, name), c in zip(self._management.active_sets, self._colors):
+            data = self._management[key].data
+            if not isinstance(data, DSC):
+                continue
+
+            min_x = min(min_x, data.x.min())
+            max_x = max(max_x, data.x.max())
+
+            item = QtWidgets.QListWidgetItem(name)
+            item.setCheckState(QtCore.Qt.CheckState.Checked)
+            item.setData(QtCore.Qt.ItemDataRole.UserRole, key)
+            item.setForeground(mkBrush(c.rgb()))
+            self.listWidget.addItem(item)
+
+            self._dsc[key] = (data, None)
+
+            data_plot = PlotItem(x=data.x, y=data.y, pen=mkPen(c.rgb()))
+            self.dsc_plot.addItem(data_plot)
+
+            glass = PlotItem()
+            glass.set_line(style=2, color=c)
+            self.dsc_plot.addItem(glass)
+
+            liquid = PlotItem()
+            liquid.set_line(style=2, color=c)
+            self.dsc_plot.addItem(liquid)
+
+            tangent = PlotItem()
+            tangent.set_line(style=2, color=c)
+            self.dsc_plot.addItem(tangent)
+
+            tg_plot = PlotItem(pen=None, symbolBrush=c.rgb(), symbol='o')
+            self.dsc_plot.addItem(tg_plot)
+
+            fictive_cp = PlotItem(pen=mkPen(c.rgb()))
+            self.tnmh_graphics.addItem(fictive_cp)
+
+            tnmh_fit = PlotItem()
+            tnmh_fit.set_line(style=2, color=c)
+            self.tnmh_graphics.addItem(tnmh_fit)
+
+            self._plots[key] = (data_plot, tg_plot, glass, liquid, tangent, fictive_cp, tnmh_fit)
+            self._tg_value[key] = {
+                'onset': (nan, nan),
+                'midpoint': (nan, nan),
+                'end': (nan, nan),
+                'inflection': (nan, nan),
+                # 'fictive': (nan, nan),
+            }
+
+        if self._limitless and max_x != -10000000 and min_x != 10000000 :
+            dist = max_x - min_x
+            self.limits[0].setRegion((min_x, min_x+min(0.1*dist, 5)))
+            self.limits[1].setRegion((max_x-min(5, 0.1*dist), max_x))
+            self._limitless = False
+
+    @QtCore.pyqtSlot(name='on_calctg_button_clicked')
+    def calc_tg(self):
+        baselines = tuple(lim.getRegion() for lim in self.limits)
+        if baselines[0][0] > baselines[1][0]:
+            baselines = baselines[1], baselines[0]
+
+        for idx in range(self.listWidget.count()):
+            item = self.listWidget.item(idx)
+            if item.checkState() == QtCore.Qt.CheckState.Unchecked:
+                continue
+
+            key = item.data(QtCore.Qt.ItemDataRole.UserRole)
+            plot = self._plots[key]
+            data, _ = self._dsc[key]
+
+            tg_results, glass, liquid, tangent = data.glass_transition(*baselines)
+            self._lines[key] = (glass, liquid, tangent)
+
+            for i, line in enumerate((glass, liquid, tangent)):
+                plot[i+2].setData(x=line.x, y=line.y)
+
+            self._tg_value[key].update(tg_results)
+
+        self._update_tg_plots()
+
+    def _update_tg_plots(self):
+        self.tg_tree.clear()
+        for idx in range(self.listWidget.count()):
+            item = self.listWidget.item(idx)
+
+            tree_item = QtWidgets.QTreeWidgetItem([item.text()])
+            values = self._tg_value.get(item.data(QtCore.Qt.ItemDataRole.UserRole))
+
+            if values is not None:
+                for name, pos in values.items():
+                    child_item = QtWidgets.QTreeWidgetItem([f'{name.capitalize()}: {pos[0]:.2f} K'])
+                    tree_item.addChild(child_item)
+
+                self.tg_tree.addTopLevelItem(tree_item)
+
+            key = item.data(QtCore.Qt.ItemDataRole.UserRole)
+            plot = self._plots[key]
+            data, _ = self._dsc[key]
+
+            plot[1].setData(array(list(self._tg_value[key].values())))
+
+    @QtCore.pyqtSlot(name='on_tg_export_button_clicked')
+    def export_tg(self):
+        ret_dic = {}
+        for key, tg in self._tg_value.items():
+            tgx = [x for x, y in tg.values()]
+            tgy = [y for x, y in tg.values()]
+            if self.tg_export_check.isChecked():
+                tg_pts = Points(x=tgx, y=tgy, name=self._management[key].name + ' (Tg)', value=self._management[key].value)
+            else:
+                tg_pts = None
+
+            line = []
+            if self.tglines_export_check.isChecked():
+                line = self._lines.get(key, [])
+
+            ret_dic[key] = (tg_pts, line)
+
+        self.newData.emit(ret_dic, 'tg')
+
+    @QtCore.pyqtSlot(QtWidgets.QListWidgetItem)
+    def change_visibility(self, item: QtWidgets.QListWidgetItem):
+        is_checked = bool(item.checkState())
+        plot = self._plots[item.data(QtCore.Qt.ItemDataRole.UserRole)]
+        for val in plot:
+            val.setVisible(is_checked)
+
+    def get_fictive(self, key, baselines):
+        plot = self._plots[key]
+        data, _ = self._dsc[key]
+
+        cp, tg = data.get_fictive_cp(*baselines)
+
+        plot[5].setData(cp.x, cp.y)
+        self._dsc[key] = (data, cp)
+
+        return cp
+
+    @QtCore.pyqtSlot(name='on_tnhm_fitbutton_clicked')
+    def make_tnmh(self):
+        baselines = tuple(lim.getRegion() for lim in self.limits)
+        if baselines[0][0] > baselines[1][0]:
+            baselines = baselines[1], baselines[0]
+
+        self.tnmh_tree.clear()
+        for idx in range(self.listWidget.count()):
+            item = self.listWidget.item(idx)
+            if item.checkState() == QtCore.Qt.CheckState.Unchecked:
+                continue
+
+            key = item.data(QtCore.Qt.ItemDataRole.UserRole)
+
+            data = self.get_fictive(key, baselines)
+
+            res = data.calculate_tnmh([60, 0.5, 1, 2e5], *baselines, return_fictive=False)
+            self._fit[key] = res
+
+            plot = self._plots[key]
+            plot[-1].setData(res.x, res.y)
+
+        for idx in range(self.listWidget.count()):
+            item = self.listWidget.item(idx)
+
+            tree_item = QtWidgets.QTreeWidgetItem([item.text()])
+            values = self._fit.get(item.data(QtCore.Qt.ItemDataRole.UserRole))
+
+            if values is not None:
+                child_item = QtWidgets.QTreeWidgetItem([values.parameter_string()])
+                tree_item.addChild(child_item)
+
+                self.tnmh_tree.addTopLevelItem(tree_item)
+
+    @QtCore.pyqtSlot(name='on_tnmh_export_button_clicked')
+    def export_tnmh(self):
+        ret_dic = {}
+        for idx in range(self.listWidget.count()):
+            item = self.listWidget.item(idx)
+            if item.checkState() == QtCore.Qt.CheckState.Unchecked:
+                continue
+
+            key = item.data(QtCore.Qt.ItemDataRole.UserRole)
+
+            cp = None
+            if self.fictive_export_check.isChecked():
+                _, cp = self._dsc[key]
+
+            line = None
+
+            if self.tnmhfit_export_check.isChecked():
+                line = self._fit.get(key)
+
+            ret_dic[key] = (cp, line)
+
+        ret_dic['graph'] = '' if self.tnmh_graph_check.isChecked() else self.tnmh_graph_combo.currentData()
+
+        self.newData.emit(ret_dic, 'tnmh')
+
+    @QtCore.pyqtSlot(name='on_hodge_button_clicked')
+    def hodge(self):
+        for tg_type, (plot, data, fitplots, fit) in self._hodge.items():
+
+            m = []
+            for idx in range(self.listWidget.count()):
+                item = self.listWidget.item(idx)
+                if item.checkState() == QtCore.Qt.CheckState.Unchecked:
+                    continue
+
+                key = item.data(QtCore.Qt.ItemDataRole.UserRole)
+                data, _ = self._dsc[key]
+                try:
+                    tg_value = self._tg_value[key][tg_type][0]
+                    if isnan(tg_value):
+                        continue
+                except KeyError:
+                    continue
+                    
+                m.append([tg_value, data.value])
+
+            if len(m) > 1:
+                data, fit = tau_hodge(*array(m).T)
+                data.name = f'{data.name} ({tg_type.capitalize()})'
+                plot.setData(data.x, data.y)
+                fitplots[0].setData(fit.x, fit.y)
+                fitplots[1].setData(fit.x_data, fit.y_data)
+
+                self._hodge[tg_type] = (plot, data, fitplots, fit)
+
+    @QtCore.pyqtSlot(name='on_export_hodge_button_clicked')
+    def export_hodge(self):
+        ret_dic = {}
+
+        for cb in (self.onset_check, self.mid_check, self.end_check, self.inflection_check, self.fictive_check):
+            if cb.isChecked():
+                item = cb.text().lower()
+                data = self._hodge.get(item)
+                if data[1] is not None:
+                    ret_dic[item] = data[1]
+
+        ret_dic['graph'] = '' if self.hodge_graph_check.isChecked() else self.hodge_graph_combo.currentData()
+
+        self.newData.emit(ret_dic, 'hodge')
+
+    def close(self) -> bool:
+        self.clear()
+        return super().close()

src/gui_qt/fit/fit_forms.py

@@ -1,191 +1,9 @@
 from __future__ import annotations
 
-from nmreval.utils.text import convert
-
 from ..Qt import QtCore, QtWidgets, QtGui
-from .._py.fitmodelwidget import Ui_FitParameter
 from .._py.save_fitmodel_dialog import Ui_SaveDialog
-from ..lib import get_icon
-
-
-class FitModelWidget(QtWidgets.QWidget, Ui_FitParameter):
-    value_requested = QtCore.pyqtSignal(object)
-    value_changed = QtCore.pyqtSignal(str)
-    state_changed = QtCore.pyqtSignal()
-
-    def __init__(self, label: str = 'Fitparameter', parent=None, fixed: bool = False):
-        super().__init__(parent)
-        self.setupUi(self)
-
-        self.parametername.setText(label + ' ')
-
-        validator = QtGui.QDoubleValidator()
-        validator.setDecimals(9)
-        self.parameter_line.setValidator(validator)
-        self.parameter_line.setText('1')
-        self.parameter_line.setMaximumWidth(60)
-        self.lineEdit.setMaximumWidth(60)
-        self.lineEdit_2.setMaximumWidth(60)
-
-        self.label_3.setText(f'< {label} <')
-
-        self.checkBox.stateChanged.connect(self.enableBounds)
-        self.global_checkbox.stateChanged.connect(lambda: self.state_changed.emit())
-        self.parameter_line.values_requested.connect(lambda: self.value_requested.emit(self))
-        self.parameter_line.editingFinished.connect(lambda: self.value_changed.emit(self.parameter_line.text()))
-        self.fixed_check.toggled.connect(self.set_fixed)
-
-        if fixed:
-            self.fixed_check.hide()
-
-        self.menu = QtWidgets.QMenu(self)
-        self.add_links()
-
-        self.is_linked = None
-        self.parameter_pos = None
-        self.func_idx = None
-
-        self._linetext = '1'
-
-    @property
-    def name(self):
-        return convert(self.parametername.text().strip(), old='html', new='str')
-
-    def set_parameter_string(self, p: str):
-        self.parameter_line.setText(p)
-        self.parameter_line.setToolTip(p)
-
-    def set_bounds(self, lb: float, ub: float, cbox: bool = True):
-        self.checkBox.setCheckState(QtCore.Qt.Checked if cbox else QtCore.Qt.Unchecked)
-        for val, bds_line in [(lb, self.lineEdit), (ub, self.lineEdit_2)]:
-            if val is not None:
-                bds_line.setText(str(val))
-            else:
-                bds_line.setText('')
-
-    def enableBounds(self, value: int):
-        self.lineEdit.setEnabled(value == 2)
-        self.lineEdit_2.setEnabled(value == 2)
-
-    def set_parameter(self, p: float | None, bds: tuple[float, float, bool] = None,
-                      fixed: bool = None, glob: bool = None):
-        if p is None:
-            # bad hack: linked parameter return (None, linked parameter)
-            # if p is None -> parameter is linked to argument given by bds
-            self.link_parameter(linkto=bds)
-        else:
-            ptext = f'{p:.4g}'
-
-            self.set_parameter_string(ptext)
-
-            if bds is not None:
-                self.set_bounds(*bds)
-
-            if fixed is not None:
-                self.fixed_check.setCheckState(QtCore.Qt.Unchecked if fixed else QtCore.Qt.Checked)
-
-            if glob is not None:
-                self.global_checkbox.setCheckState(QtCore.Qt.Checked if glob else QtCore.Qt.Unchecked)
-
-    def get_parameter(self):
-        if self.is_linked:
-            try:
-                p = float(self._linetext)
-            except ValueError:
-                p = 1.0
-        else:
-            try:
-                p = float(self.parameter_line.text().replace(',', '.'))
-            except ValueError:
-                _ = QtWidgets.QMessageBox().warning(self, 'Invalid value',
-                                                    f'{self.parametername.text()} contains invalid values',
-                                                    QtWidgets.QMessageBox.Cancel)
-                return None
-
-        if self.checkBox.isChecked():
-            try:
-                lb = float(self.lineEdit.text().replace(',', '.'))
-            except ValueError:
-                lb = None
-
-            try:
-                rb = float(self.lineEdit_2.text().replace(',', '.'))
-            except ValueError:
-                rb = None
-        else:
-            lb = rb = None
-
-        bounds = (lb, rb)
-
-        return p, bounds, not self.fixed_check.isChecked(), self.global_checkbox.isChecked(), self.is_linked
-
-    @QtCore.pyqtSlot(bool)
-    def set_fixed(self, state: bool):
-        # self.global_checkbox.setVisible(not state)
-        self.frame.setVisible(not state)
-
-    def add_links(self, parameter: dict = None):
-        if parameter is None:
-            parameter = {}
-        self.menu.clear()
-
-        ac = QtWidgets.QAction('Link to...', self)
-        ac.triggered.connect(self.link_parameter)
-        self.menu.addAction(ac)
-
-        for model_key, model_funcs in parameter.items():
-            m = QtWidgets.QMenu('Model ' + model_key, self)
-            for func_name, func_params in model_funcs.items():
-                m2 = QtWidgets.QMenu(func_name, m)
-                for p_name, idx in func_params:
-                    ac = QtWidgets.QAction(p_name, m2)
-                    ac.setData((model_key, *idx))
-                    ac.triggered.connect(self.link_parameter)
-                    m2.addAction(ac)
-                m.addMenu(m2)
-            self.menu.addMenu(m)
-
-        self.toolButton.setMenu(self.menu)
-
-    @QtCore.pyqtSlot()
-    def link_parameter(self, linkto=None):
-        if linkto is None:
-            action = self.sender()
-        else:
-            action = False
-            for m in self.menu.actions():
-                if m.menu():
-                    for a in m.menu().actions():
-                        if a.data() == linkto:
-                            action = a
-                            break
-                if action:
-                    break
-
-        if (self.func_idx, self.parameter_pos) == action.data():
-            return
-
-        try:
-            new_text = f'Linked to {action.parentWidget().title()}.{action.text()}'
-            self._linetext = self.parameter_line.text()
-            self.parameter_line.setText(new_text)
-            self.parameter_line.setEnabled(False)
-            self.global_checkbox.hide()
-            self.global_checkbox.blockSignals(True)
-            self.global_checkbox.setCheckState(QtCore.Qt.Checked)
-            self.global_checkbox.blockSignals(False)
-            self.frame.hide()
-            self.is_linked = action.data()
-
-        except AttributeError:
-            self.parameter_line.setText(self._linetext)
-            self.parameter_line.setEnabled(True)
-            if self.fixed_check.isEnabled():
-                self.global_checkbox.show()
-                self.frame.show()
-            self.is_linked = None
-
-        self.state_changed.emit()
+from ..lib.iconloading import get_icon
+from ..lib.tables import TableWidget
 
 
 class QSaveModelDialog(QtWidgets.QDialog, Ui_SaveDialog):
@@ -227,30 +45,37 @@ class FitModelTree(QtWidgets.QTreeWidget):
     treeChanged = QtCore.pyqtSignal()
     itemRemoved = QtCore.pyqtSignal(int)
 
-    counterRole = QtCore.Qt.UserRole + 1
-    operatorRole = QtCore.Qt.UserRole + 2
+    counterRole = QtCore.Qt.ItemDataRole.UserRole + 1
+    operatorRole = QtCore.Qt.ItemDataRole.UserRole + 2
 
     def __init__(self, parent=None):
         super().__init__(parent=parent)
         self.setHeaderHidden(True)
         self.setDragEnabled(True)
         self.setDragDropMode(QtWidgets.QTreeWidget.InternalMove)
-        self.setDefaultDropAction(QtCore.Qt.MoveAction)
+        self.setDefaultDropAction(QtCore.Qt.DropAction.MoveAction)
 
         self.itemSelectionChanged.connect(lambda: self.treeChanged.emit())
 
     def keyPressEvent(self, evt):
-        operators = [QtCore.Qt.Key_Plus, QtCore.Qt.Key_Asterisk,
-                     QtCore.Qt.Key_Minus, QtCore.Qt.Key_Slash]
+        operators = [
+            QtCore.Qt.Key.Key_Plus,
+            QtCore.Qt.Key.Key_Asterisk,
+            QtCore.Qt.Key.Key_Minus,
+            QtCore.Qt.Key.Key_Slash
+        ]
 
-        if evt.key() == QtCore.Qt.Key_Delete:
+        if evt.key() == QtCore.Qt.Key.Key_Delete:
             for item in self.selectedItems():
                 self.remove_function(item)
 
-        elif evt.key() == QtCore.Qt.Key_Space:
-            for item in self.treeWidget.selectedItems():
-                item.setCheckState(0, QtCore.Qt.Checked) if item.checkState(
-                    0) == QtCore.Qt.Unchecked else item.setCheckState(0, QtCore.Qt.Unchecked)
+        elif evt.key() == QtCore.Qt.Key.Key_Space:
+            for item in self.selectedItems():
+                cs = item.checkState(0)
+                if cs == QtCore.Qt.CheckState.Unchecked:
+                    item.setCheckState(0, QtCore.Qt.CheckState.Checked)
+                else:
+                    item.setCheckState(0, QtCore.Qt.CheckState.Unchecked)
 
         elif evt.key() in operators:
             idx = operators.index(evt.key())
@@ -280,8 +105,17 @@ class FitModelTree(QtWidgets.QTreeWidget):
         idx = item.data(0, self.counterRole)
         self.itemRemoved.emit(idx)
 
-    def add_function(self, idx: int, cnt: int, op: int, name: str, color: QtGui.QColor | str | tuple,
-                     parent: QtWidgets.QTreeWidgetItem = None, children: list = None, active: bool = True, **kwargs):
+    def add_function(self,
+                     idx: int,
+                     cnt: int,
+                     op: int,
+                     name: str,
+                     color: QtGui.QColor | str | tuple,
+                     parent: QtWidgets.QTreeWidgetItem = None,
+                     children: list = None,
+                     active: bool = True,
+                     param_names: list[str] = None,
+                     **kwargs):
         """
         Add function to tree and dictionary of functions.
         """
@@ -292,14 +126,18 @@ class FitModelTree(QtWidgets.QTreeWidget):
                 color = QtGui.QColor(color)
 
         it = QtWidgets.QTreeWidgetItem()
-        it.setData(0, QtCore.Qt.UserRole, idx)
+        it.setData(0, QtCore.Qt.ItemDataRole.UserRole, idx)
         it.setData(0, self.counterRole, cnt)
         it.setData(0, self.operatorRole, op)
         it.setText(0, name)
+        if param_names is not None:
+            it.setToolTip(0,
+                          'Parameter names:\n' +
+                          '\n'.join(f'{pn}({cnt})' for pn in param_names))
         it.setForeground(0, QtGui.QBrush(color))
 
         it.setIcon(0, get_icon(self.icons[op]))
-        it.setCheckState(0, QtCore.Qt.Checked if active else QtCore.Qt.Unchecked)
+        it.setCheckState(0, QtCore.Qt.CheckState.Checked if active else QtCore.Qt.CheckState.Unchecked)
 
         if parent is None:
             self.addTopLevelItem(it)
@@ -319,7 +157,7 @@ class FitModelTree(QtWidgets.QTreeWidget):
     def get_selected(self):
         try:
             it = self.selectedItems()[0]
-            function_nr = it.data(0, QtCore.Qt.UserRole)
+            function_nr = it.data(0, QtCore.Qt.ItemDataRole.UserRole)
             idx = it.data(0, self.counterRole)
 
         except IndexError:
@@ -342,10 +180,10 @@ class FitModelTree(QtWidgets.QTreeWidget):
             it = parent.child(i)
 
             child = {
-                'idx': it.data(0, QtCore.Qt.UserRole),
+                'idx': it.data(0, QtCore.Qt.ItemDataRole.UserRole),
                 'op': it.data(0, self.operatorRole),
                 'pos': pos,
-                'active': (it.checkState(0) == QtCore.Qt.Checked),
+                'active': (it.checkState(0) == QtCore.Qt.CheckState.Checked),
                 'children': []
             }
 
@@ -365,7 +203,7 @@ class FitModelTree(QtWidgets.QTreeWidget):
             return funcs
 
 
-class FitTableWidget(QtWidgets.QTableWidget):
+class FitTableWidget(TableWidget):
     def __init__(self, parent=None):
         super().__init__(parent=parent)
 
@@ -413,8 +251,8 @@ class FitTableWidget(QtWidgets.QTableWidget):
 
         for (sid, name) in set_ids:
             item = QtWidgets.QTableWidgetItem(name)
-            item.setCheckState(QtCore.Qt.Checked)
-            item.setData(QtCore.Qt.UserRole+1, sid)
+            item.setCheckState(QtCore.Qt.CheckState.Checked)
+            item.setData(QtCore.Qt.ItemDataRole.UserRole+1, sid)
             row = self.rowCount()
             self.setRowCount(row+1)
             self.setItem(row, 0, item)
@@ -432,15 +270,15 @@ class FitTableWidget(QtWidgets.QTableWidget):
 
         for i in range(self.rowCount()):
             item = self.item(i, 0)
-            if item.checkState() == QtCore.Qt.Checked:
+            if item.checkState() == QtCore.Qt.CheckState.Checked:
                 mod = self.cellWidget(i, 1).currentData()
                 if mod is None:
                     mod = default
 
                 if include_name:
-                    arg = (item.data(QtCore.Qt.UserRole+1), item.text())
+                    arg = (item.data(QtCore.Qt.ItemDataRole.UserRole+1), item.text())
                 else:
-                    arg = item.data(QtCore.Qt.UserRole+1)
+                    arg = item.data(QtCore.Qt.ItemDataRole.UserRole+1)
 
                 if mod not in data:
                     data[mod] = []
@@ -453,8 +291,8 @@ class FitTableWidget(QtWidgets.QTableWidget):
         for i in range(self.rowCount()):
             item = self.item(i, 0)
             if include_name:
-                ret_val.append((item.data(QtCore.Qt.UserRole+1), item.text()))
+                ret_val.append((item.data(QtCore.Qt.ItemDataRole.UserRole+1), item.text()))
             else:
-                ret_val.append(item.data(QtCore.Qt.UserRole+1))
+                ret_val.append(item.data(QtCore.Qt.ItemDataRole.UserRole+1))
 
         return ret_val

src/gui_qt/fit/fit_parameter.py

@@ -1,11 +1,12 @@
 from __future__ import annotations
 
+from nmreval.fit.parameter import Parameter
 from nmreval.utils.text import convert
 
 from ..Qt import QtWidgets, QtCore, QtGui
 from .._py.fitfuncwidget import Ui_FormFit
+from .._py.fitmodelwidget import Ui_FitParameter
 from ..lib.forms import SelectionWidget
-from .fit_forms import FitModelWidget
 
 
 class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
@@ -27,16 +28,15 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         self.scrollwidget2.setLayout(QtWidgets.QVBoxLayout())
 
     def eventFilter(self, src: QtCore.QObject, evt: QtCore.QEvent):
+        modifiers = QtCore.Qt.KeyboardModifier.ControlModifier | QtCore.Qt.KeyboardModifier.ShiftModifier
         if isinstance(evt, QtGui.QKeyEvent):
-            if (evt.key() == QtCore.Qt.Key_Right) and \
-                    (evt.modifiers() == QtCore.Qt.ControlModifier | QtCore.Qt.ShiftModifier):
+            if (evt.key() == QtCore.Qt.Key.Key_Right) and (evt.modifiers() == modifiers):
                 self.change_single_parameter(src.value, sender=src)
                 self.select_next_preview(1)
 
                 return True
 
-            elif (evt.key() == QtCore.Qt.Key_Left) and \
-                    (evt.modifiers() == QtCore.Qt.ControlModifier | QtCore.Qt.ShiftModifier):
+            elif (evt.key() == QtCore.Qt.Key.Key_Left) and (evt.modifiers() == modifiers):
                 self.change_single_parameter(src.value, sender=src)
                 self.select_next_preview(-1)
 
@@ -62,8 +62,7 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         self.glob_values = [1] * len(func.params)
 
         for k, v in enumerate(func.params):
-            name = convert(v)
-            widgt = FitModelWidget(label=name, parent=self.scrollwidget)
+            widgt = ParameterGlobalWidget(name=v, parent=self.scrollwidget)
             widgt.parameter_pos = k
             widgt.func_idx = idx
             try:
@@ -78,11 +77,12 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
             widgt.state_changed.connect(self.make_global)
             widgt.value_requested.connect(self.look_for_value)
             widgt.value_changed.connect(self.change_global_parameter)
+            widgt.replace_single_value.connect(self.delete_single_parameter)
 
             self.global_parameter.append(widgt)
             self.scrollwidget.layout().addWidget(widgt)
 
-            widgt2 = ParameterSingleWidget(name=name, parent=self.scrollwidget2)
+            widgt2 = ParameterSingleWidget(name=v, parent=self.scrollwidget2)
             widgt2.valueChanged.connect(self.change_single_parameter)
             widgt2.removeSingleValue.connect(self.change_single_parameter)
             widgt2.installEventFilter(self)
@@ -92,7 +92,7 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         for w1, w2 in zip(self.global_parameter, self.data_parameter):
             w1.parametername.setFixedSize(self.max_width)
             w1.checkBox.setFixedSize(self.max_width)
-            w2.label.setFixedSize(self.max_width)
+            w2.parametername.setFixedSize(self.max_width)
 
         if hasattr(func, 'choices') and func.choices is not None:
             cbox = func.choices
@@ -114,20 +114,22 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         self.scrollwidget.layout().addStretch(1)
         self.scrollwidget2.layout().addStretch(1)
 
-    def set_links(self, parameter):
-        for w in self.global_parameter:
-            if isinstance(w, FitModelWidget):
-                w.add_links(parameter)
+    # def set_links(self, parameter):
+    #     for w in self.global_parameter:
+    #         if isinstance(w, FitModelWidget):
+    #             w.add_links(parameter)
 
     @QtCore.pyqtSlot(str)
     def change_global_parameter(self, value: str, idx: int = None):
         if idx is None:
             idx = self.global_parameter.index(self.sender())
 
-        self.glob_values[idx] = float(value)
+        # self.glob_values[idx] = float(value)
+        self.glob_values[idx] = value
         if self.data_values[self.comboBox.currentData()][idx] is None:
             self.data_parameter[idx].blockSignals(True)
-            self.data_parameter[idx].value = float(value)
+            # self.data_parameter[idx].value = float(value)
+            self.data_parameter[idx].value = value
             self.data_parameter[idx].blockSignals(False)
 
     @QtCore.pyqtSlot(str, object)
@@ -148,6 +150,13 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         if value is None:
             self.change_data(self.comboBox.currentIndex())
 
+    def delete_single_parameter(self):
+        idx = self.global_parameter.index(self.sender())
+        for i in range(self.comboBox.count()):
+            set_id = self.comboBox.itemData(i)
+            self.data_values[set_id][idx] = None
+        self.change_data(self.comboBox.currentIndex())
+
     def change_single_choice(self, _, value, sender=None):
         if sender is None:
             sender = self.sender()
@@ -163,7 +172,7 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         # disable single parameter if it is set global, enable if global is unset
         widget = self.sender()
         idx = self.global_parameter.index(widget)
-        enable = (widget.global_checkbox.checkState() == QtCore.Qt.Unchecked) and (widget.is_linked is None)
+        enable = (widget.global_checkbox.checkState() == QtCore.Qt.CheckState.Unchecked)
         self.data_parameter[idx].setEnabled(enable)
 
     def select_next_preview(self, direction):
@@ -181,6 +190,11 @@ 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:
@@ -191,64 +205,50 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         if sid not in self.data_values:
             self.data_values[sid] = [None] * len(self.data_parameter)
 
-    def get_parameter(self, use_func=None):
+    def get_parameter(self, use_func=None) -> tuple[dict, list]:
         bds = []
         is_global = []
         is_fixed = []
-        globs = []
-        is_linked = []
+        param_general = []
 
         for g in self.global_parameter:
-            if isinstance(g, FitModelWidget):
-                p_i, bds_i, fixed_i, global_i, link_i = g.get_parameter()
+            if isinstance(g, ParameterGlobalWidget):
+                p_i, bds_i, fixed_i, global_i = g.get_parameter()
+                parameter_i = Parameter(name=g.name, value=p_i, lb=bds_i[0], ub=bds_i[1], var=fixed_i)
+                param_general.append(parameter_i)
 
-                globs.append(p_i)
                 bds.append(bds_i)
                 is_fixed.append(fixed_i)
                 is_global.append(global_i)
-                is_linked.append(link_i)
-
-        lb, ub = list(zip(*bds))
 
         data_parameter = {}
         if use_func is None:
             use_func = list(self.data_values.keys())
 
-        global_p = None
         for sid, parameter in self.data_values.items():
             if sid not in use_func:
                 continue
 
             kw_p = {}
             p = []
-            if global_p is None:
-                global_p = {'p': [], 'idx': [], 'var': [], 'ub': [], 'lb': []}
 
             for i, (p_i, g) in enumerate(zip(parameter, self.global_parameter)):
-                if isinstance(g, FitModelWidget):
+                if isinstance(g, ParameterGlobalWidget):
                     if (p_i is None) or is_global[i]:
-                        p.append(globs[i])
-                        if is_global[i]:
-                            if i not in global_p['idx']:
-                                global_p['p'].append(globs[i])
-                                global_p['idx'].append(i)
-                                global_p['var'].append(is_fixed[i])
-                                global_p['ub'].append(ub[i])
-                                global_p['lb'].append(lb[i])
+                        # set has no oen value
+                        p.append(param_general[i].copy())
                     else:
-                        p.append(p_i)
+                        lb, ub = bds[i]
+                        try:
+                            if not ((lb < p_i < ub) or (not is_fixed[i])):
+                                raise ValueError(f'Parameter {g.name} is outside bounds ({lb}, {ub})')
+                        except TypeError:
+                            pass
 
-                    try:
-                        if p[i] > ub[i]:
-                            raise ValueError(f'Parameter {g.name} is outside bounds ({lb[i]}, {ub[i]})')
-                    except TypeError:
-                        pass
-
-                    try:
-                        if p[i] < lb[i]:
-                            raise ValueError(f'Parameter {g.name} is outside bounds ({lb[i]}, {ub[i]})')
-                    except TypeError:
-                        pass
+                        # create Parameter
+                        p.append(
+                            Parameter(name=g.name, value=p_i, lb=lb, ub=ub, var=is_fixed[i])
+                        )
 
                 else:
                     if p_i is None:
@@ -260,20 +260,28 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
 
             data_parameter[sid] = (p, kw_p)
 
-        return data_parameter, lb, ub, is_fixed, global_p, is_linked
+        global_parameter = []
+        for param, global_flag in zip(param_general, is_global):
+            if global_flag:
+                param.is_global = True
+                global_parameter.append(param)
+            else:
+                global_parameter.append(None)
+
+        return data_parameter, global_parameter
 
     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):
-                if isinstance(g, SelectionWidget):
-                    continue
+            for i, g in enumerate(num_parameter):
+                val = parameter[i]
                 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]
 
@@ -291,10 +299,12 @@ class ParameterSingleWidget(QtWidgets.QWidget):
 
         self._init_ui()
 
-        self._name = name
-        self.label.setText(convert(name))
+        self.name = name
+        self.parametername.setText(convert(name))
+        self.parametername.setToolTip('If this is bold then this parameter is only for this data. '
+                              'Otherwise, the general parameter is used and displayed')
 
-        self.value_line.setValidator(QtGui.QDoubleValidator())
+        # self.value_line.setValidator(QtGui.QDoubleValidator())
         self.value_line.textChanged.connect(lambda: self.valueChanged.emit(self.value) if self.value is not None else 0)
         self.reset_button.clicked.connect(lambda x: self.removeSingleValue.emit())
 
@@ -303,16 +313,18 @@ class ParameterSingleWidget(QtWidgets.QWidget):
         layout.setContentsMargins(2, 2, 2, 2)
         layout.setSpacing(2)
 
-        self.label = QtWidgets.QLabel(self)
-        layout.addWidget(self.label)
+        self.parametername = QtWidgets.QLabel(self)
+        layout.addWidget(self.parametername)
 
         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)
@@ -326,4 +338,139 @@ class ParameterSingleWidget(QtWidgets.QWidget):
 
     @value.setter
     def value(self, val):
-        self.value_line.setText(f'{float(val):.5g}')
+        # self.value_line.setText(f'{float(val):.5g}')
+        self.value_line.setText(f'{val}')
+        self.value_line.setCursorPosition(0)
+
+    def show_as_local_parameter(self, is_local: bool):
+        if is_local:
+            self.parametername.setStyleSheet('font-weight: bold;')
+        else:
+            self.parametername.setStyleSheet('')
+
+
+class ParameterGlobalWidget(QtWidgets.QWidget, Ui_FitParameter):
+    """
+    Widget to show a global parameter
+    """
+
+    value_requested = QtCore.pyqtSignal(object)
+    value_changed = QtCore.pyqtSignal(str)
+    state_changed = QtCore.pyqtSignal()
+    replace_single_value = QtCore.pyqtSignal(object)
+
+    def __init__(self, name: str = 'Fitparameter', parent=None, fixed: bool = False):
+        super().__init__(parent)
+        self.setupUi(self)
+
+        self.name = name
+        self.reset_button.setVisible(False)
+
+        self.parametername.setText(convert(name) + ' ')
+
+        self.parameter_line.setText('1')
+        self.parameter_line.setMaximumWidth(160)
+        self.lineEdit.setMaximumWidth(100)
+        self.lineEdit_2.setMaximumWidth(100)
+
+        self.label_3.setText(f'&lt; {convert(name)} &lt;')
+
+        self.checkBox.stateChanged.connect(self.enableBounds)
+        self.global_checkbox.stateChanged.connect(lambda: self.state_changed.emit())
+        self.parameter_line.editingFinished.connect(self.update_parameter)
+        self.parameter_line.values_requested.connect(lambda: self.value_requested.emit(self))
+        self.parameter_line.replace_single_values.connect(lambda: self.replace_single_value.emit(None))
+        self.parameter_line.editingFinished.connect(lambda: self.value_changed.emit(self.parameter_line.text()))
+        self.fixed_check.toggled.connect(self.set_fixed)
+
+        if fixed:
+            self.fixed_check.hide()
+
+        self.reset_button.setVisible(False)
+
+        self.parameter_pos = None
+        self.func_idx = None
+
+        self._linetext = '1'
+
+        self.menu = QtWidgets.QMenu(self)
+
+    def set_parameter_string(self, p: str):
+        self.parameter_line.setText(p)
+        self.parameter_line.setToolTip(p)
+
+    def set_bounds(self, lb: float, ub: float, cbox: bool = True):
+        self.checkBox.setCheckState(QtCore.Qt.CheckState.Checked if cbox else QtCore.Qt.CheckState.Unchecked)
+        for val, bds_line in [(lb, self.lineEdit), (ub, self.lineEdit_2)]:
+            if val is not None:
+                bds_line.setText(str(val))
+            else:
+                bds_line.setText('')
+
+    def enableBounds(self, value: int):
+        self.lineEdit.setEnabled(value == 2)
+        self.lineEdit_2.setEnabled(value == 2)
+
+    def set_parameter(self, p: float | None, bds: tuple[float, float, bool] = None,
+                      fixed: bool = None, glob: bool = None):
+        ptext = f'{p:.4g}'
+
+        self.set_parameter_string(ptext)
+
+        if bds is not None:
+            self.set_bounds(*bds)
+
+        if fixed is not None:
+            self.fixed_check.setCheckState(QtCore.Qt.CheckState.Unchecked if fixed else QtCore.Qt.CheckState.Checked)
+
+        if glob is not None:
+            self.global_checkbox.setCheckState(QtCore.Qt.CheckState.Checked if glob else QtCore.Qt.CheckState.Unchecked)
+
+    def get_parameter(self):
+        try:
+            p = float(self.parameter_line.text().replace(',', '.'))
+        except ValueError:
+            p = self.parameter_line.text().replace(',', '.')
+
+        if self.checkBox.isChecked():
+            lb_text = self.lineEdit.text()
+            lb = None
+            if lb_text:
+                try:
+                    lb = float(lb_text.replace(',', '.'))
+                except ValueError:
+                    lb = lb_text
+
+            ub_text = self.lineEdit_2.text()
+            rb = None
+            if ub_text:
+                try:
+                    rb = float(ub_text.replace(',', '.'))
+                except ValueError:
+                    rb = ub_text
+        else:
+            lb = rb = None
+
+        bounds = (lb, rb)
+
+        return p, bounds, not self.fixed_check.isChecked(), self.global_checkbox.isChecked()
+
+    @QtCore.pyqtSlot(bool)
+    def set_fixed(self, state: bool):
+        # self.global_checkbox.setVisible(not state)
+        self.frame.setVisible(not state)
+
+    @QtCore.pyqtSlot()
+    def update_parameter(self):
+        new_value = self.parameter_line.text()
+        if not new_value:
+            self.parameter_line.setText('1')
+
+        try:
+            float(new_value)
+            is_text = False
+        except ValueError:
+            is_text = True
+            self.global_checkbox.setCheckState(False)
+
+        self.set_fixed(is_text or self.fixed_check.isChecked())

src/gui_qt/fit/fit_toolbar.py

@@ -0,0 +1,99 @@
+from ..Qt import QtWidgets, QtGui, QtCore
+from ..lib.iconloading import get_icon
+from ..lib.pg_objects import RegionItem
+
+
+class FitToolbar(QtWidgets.QToolBar):
+    def __init__(
+            self,
+            fitaction: QtWidgets.QAction,
+            limit_menu: QtWidgets.QMenu,
+            parent=None,
+    ):
+        super().__init__(parent=parent)
+
+        self.fit_action = fitaction
+        self.region = RegionItem()
+        self.addAction(fitaction)
+
+        self.fitlim_button = QtWidgets.QToolButton(self)
+        self.fitlim_button.setMenu(limit_menu)
+        self.fitlim_button.setPopupMode(self.fitlim_button.InstantPopup)
+        self.fitlim_button.setIcon(get_icon('fit_region'))
+        self.addWidget(self.fitlim_button)
+
+        self.label = QtWidgets.QLabel(self)
+        self.label.setText('L: ')
+        self.addWidget(self.label)
+        self.label.setEnabled(False)
+
+        self.lineedit = QtWidgets.QLineEdit(self)
+        self.lineedit.setValidator(QtGui.QDoubleValidator())
+        self.lineedit.setMaximumWidth(92)
+        self.addWidget(self.lineedit)
+        self.lineedit.setEnabled(False)
+
+        self.label2 = QtWidgets.QLabel(self)
+        self.label2.setText(' R: ')
+        self.addWidget(self.label2)
+        self.label2.setEnabled(False)
+
+        self.lineedit2 = QtWidgets.QLineEdit(self)
+        self.lineedit2.setValidator(QtGui.QDoubleValidator())
+        self.addWidget(self.lineedit2)
+        self.lineedit2.setMaximumWidth(92)
+        self.lineedit2.setEnabled(False)
+
+        self.limit_group = QtWidgets.QActionGroup(self)
+        for ac in limit_menu.actions():
+            self.limit_group.addAction(ac)
+
+        self.limit_group.triggered.connect(self.change_limit_type)
+
+        self.region.sigRegionChanged.connect(self.change_labels)
+        self.change_labels()
+
+        self.lineedit.textChanged.connect(self.move_region)
+        self.lineedit2.textChanged.connect(self.move_region)
+
+    @QtCore.pyqtSlot(QtWidgets.QAction)
+    def change_limit_type(self, action: QtWidgets.QAction):
+        is_custom = (action.text() in ['Custom', 'Exclude region'])
+        print(is_custom)
+
+        for w in [self.label, self.label2, self.lineedit, self.lineedit2]:
+            w.setEnabled(is_custom)
+
+    def change_labels(self):
+        r = self.region.getRegion()
+        self.lineedit.blockSignals(True)
+        self.lineedit.setText(f'{r[0]:.4g}')
+        self.lineedit.blockSignals(False)
+
+        self.lineedit2.blockSignals(True)
+        self.lineedit2.setText(f'{r[1]:.4g}')
+        self.lineedit2.blockSignals(False)
+
+    def move_region(self):
+        try:
+            r_min = float(self.lineedit.text())
+        except ValueError:
+            r_min = None
+
+        try:
+            r_max = float(self.lineedit2.text())
+        except ValueError:
+            r_max = None
+
+        if r_min is not None and r_max is not None:
+            self.region.setRegion((r_min, r_max), use_log=True)
+
+    def get_limit(self):
+        action_text = self.limit_group.checkedAction().text()
+
+        return {
+            'None': 'none',
+            'Visible x range': 'x',
+            'Custom': ('in', self.region.getRegion()),
+            'Exclude region': ('out', self.region.getRegion()),
+        }[action_text]

src/gui_qt/fit/fitfunction.py

@@ -6,12 +6,14 @@ from nmreval.configs import config_paths
 from nmreval import models
 from nmreval.lib.importer import find_models
 from nmreval.lib.colors import BaseColor, Tab10
+from nmreval.lib.logger import logger
 from nmreval.utils.text import convert
 
-from ..lib import get_icon
+from ..lib.iconloading import get_icon
 from .._py.fitfunctionwidget import Ui_Form
 from ..Qt import QtWidgets, QtCore, QtGui
 
+
 class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
     func_cnt = count()
     func_colors = cycle(Tab10)
@@ -49,8 +51,17 @@ class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
         user_defined = []
         try:
             user_defined = find_models(config_paths() / 'usermodels.py')
-        except FileNotFoundError:
-            pass
+        except Exception as e:
+            import traceback, sys
+
+            exc_type, exc_value, exc_traceback = sys.exc_info()
+
+            _ = QtWidgets.QMessageBox.warning(
+                self,
+                'No user functions',
+                f'Loading user-defined function failed with exception:\n'
+                f'{"".join(traceback.format_exception(exc_type, exc_value, exc_traceback, limit=1))}')
+            logger.exception("Invalid usermodels.py", exc_info=e)
 
         for model in user_defined:
             name = model.__name__
@@ -127,7 +138,7 @@ class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
 
         self.newFunction.emit(idx, cnt)
 
-        self.add_function(idx, cnt, op, name, col)
+        self.add_function(idx, cnt, op, name, col, param_names=self.functions[idx].params)
 
     def add_function(self, idx: int, cnt: int, op: int,
                      name: str, color: str | tuple[float, float, float] | BaseColor, **kwargs):
@@ -140,6 +151,7 @@ class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
             qcolor = QtGui.QColor.fromRgbF(*color)
         else:
             qcolor = QtGui.QColor(color)
+
         self.functree.add_function(idx, cnt, op, name, qcolor, **kwargs)
 
         f = self.functions[idx]
@@ -153,7 +165,7 @@ class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
         self.iscomplex = False
         while iterator.value():
             item = iterator.value()
-            f = self.functions[item.data(0, QtCore.Qt.UserRole)]
+            f = self.functions[item.data(0, QtCore.Qt.ItemDataRole.UserRole)]
             if hasattr(f, 'iscomplex') and f.iscomplex:
                 self.iscomplex = True
                 break
@@ -214,7 +226,7 @@ class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
         iterator = QtWidgets.QTreeWidgetItemIterator(self.functree)
         while iterator.value():
             item = iterator.value()
-            f = self.functions[item.data(0, QtCore.Qt.UserRole)]
+            f = self.functions[item.data(0, QtCore.Qt.ItemDataRole.UserRole)]
             cnt = item.data(0, self.functree.counterRole)
             all_parameters[f'{f.name}_{cnt}'] = [(convert(pp, new='str'), (cnt, i)) for i, pp in enumerate(f.params)]
 
@@ -223,7 +235,19 @@ class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
         return all_parameters
 
     def get_complex_state(self):
-        return self.complex_comboBox.currentIndex() if self.iscomplex else None
+        iscomplex = False
+        iterator = QtWidgets.QTreeWidgetItemIterator(self.functree)
+        while iterator.value():
+            item = iterator.value()
+            if item.checkState(0) != QtCore.Qt.CheckState.Unchecked:
+                f = self.functions[item.data(0, QtCore.Qt.ItemDataRole.UserRole)]
+                if hasattr(f, 'iscomplex') and f.iscomplex:
+                    iscomplex = True
+                    break
+
+            iterator += 1
+
+        return self.complex_comboBox.currentIndex() if iscomplex else None
 
     def set_complex_state(self, state):
         if state is not None:

src/gui_qt/fit/fitwindow.py

@@ -4,16 +4,18 @@ from functools import reduce
 from itertools import count, cycle
 from operator import add
 from string import ascii_letters
-from typing import Dict, List, Tuple
 
 import numpy as np
 from pyqtgraph import mkPen
 
 from nmreval.fit._meta import MultiModel, ModelFactory
+from nmreval.fit.model import Model
+from nmreval.fit.parameter import Parameters
 from nmreval.fit.result import FitResult
 
 from .fit_forms import FitTableWidget
 from .fit_parameter import QFitParameterWidget
+from ..lib import Relations
 from ..lib.pg_objects import PlotItem
 from ..Qt import QtGui, QtCore, QtWidgets
 from .._py.fitdialog import Ui_FitDialog
@@ -39,8 +41,8 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
         self._management = mgmt
 
         self._current_model = next(QFitDialog.model_cnt)
-        self.show_combobox.setItemData(0, self._current_model, QtCore.Qt.UserRole)
-        self.default_combobox.setItemData(0, self._current_model, QtCore.Qt.UserRole)
+        self.show_combobox.setItemData(0, self._current_model, QtCore.Qt.ItemDataRole.UserRole)
+        self.default_combobox.setItemData(0, self._current_model, QtCore.Qt.ItemDataRole.UserRole)
 
         self.data_table = FitTableWidget(self.data_widget)
         self.data_widget.addWidget(self.data_table)
@@ -50,7 +52,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
         self._func_list = {}
         self._complex = {}
 
-        self.connected_figure = ''
+        self.connected_figure = None
 
         self.model_frame.hide()
         self.preview_button.hide()
@@ -78,16 +80,11 @@ 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):
@@ -121,7 +118,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
 
         # collect parameter names etc. to allow linkage
         self._func_list[self._current_model] = self.functionwidget.get_parameter_list()
-        dialog.set_links(self._func_list)
+        # dialog.set_links(self._func_list)
 
         # show same tab (general parameter/Data parameter)
         tab_idx = 0
@@ -144,11 +141,18 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
         self._complex[self._current_model] = self.functionwidget.get_complex_state()
         self._func_list[self._current_model] = self.functionwidget.get_parameter_list()
 
-    def load(self, ids: List[str]):
+    def load(self, ids: list[str]):
         """
         Add name and id of dataset to list.
         """
         self.data_table.load(ids)
+
+        # deselect all fit sets
+        for i in range(self.data_table.rowCount()):
+            data_id = self.data_table.item(i, 0).data(QtCore.Qt.ItemDataRole.UserRole+1)
+            if self._management[data_id].mode == 'fit' or self._management[data_id].has_relation(Relations.isFitPartOf):
+                self.data_table.item(i, 0).setCheckState(QtCore.Qt.CheckState.Unchecked)
+
         if self.models:
             for m in self.models.keys():
                 self.data_table.add_model(m)
@@ -171,7 +175,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
 
         self.default_combobox.addItem('Model '+idx, userData=idx)
         self.show_combobox.addItem('Model '+idx, userData=idx)
-        self.show_combobox.setItemData(self.show_combobox.count()-1, idx, QtCore.Qt.UserRole)
+        self.show_combobox.setItemData(self.show_combobox.count()-1, idx, QtCore.Qt.ItemDataRole.UserRole)
         self.show_combobox.setCurrentIndex(self.show_combobox.count()-1)
 
         self._current_model = idx
@@ -185,7 +189,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
         self.get_functions()
         self.functionwidget.clear()
 
-        self._current_model = self.show_combobox.itemData(idx, QtCore.Qt.UserRole)
+        self._current_model = self.show_combobox.itemData(idx, QtCore.Qt.ItemDataRole.UserRole)
         if self._current_model in self.models and len(self.models[self._current_model]):
             for el in self.models[self._current_model]:
                 self.functionwidget.add_function(**el)
@@ -216,56 +220,50 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
             self.model_frame.hide()
 
     def _prepare(self, model: list, function_use: list = None,
-                 parameter: dict = None, add_idx: bool = False, cnt: int = 0) -> Tuple[dict, int]:
+                 parameter: dict = None, add_idx: bool = False, cnt: int = 0) -> tuple[dict, int]:
+
         if parameter is None:
-            parameter = {'parameter': {}, 'lb': (), 'ub': (), 'var': [],
-                         'glob': {'idx': [], 'p': [], 'var': [], 'lb': [], 'ub': []},
-                         'links': [], 'color': []}
+            parameter = {
+                'data_parameter': {},
+                'global_parameter': [],
+                'links': [],
+                'color': [],
+            }
 
         for i, f in enumerate(model):
             if not f['active']:
                 continue
 
             try:
-                p, lb, ub, var, glob, links = self.param_widgets[f['cnt']].get_parameter(function_use)
+                p, glob = self.param_widgets[f['cnt']].get_parameter(function_use)
             except ValueError as e:
                 _ = QtWidgets.QMessageBox().warning(self, 'Invalid value', str(e),
                                                     QtWidgets.QMessageBox.Ok)
                 return {}, -1
 
-            p_len = len(parameter['lb'])
-
-            parameter['lb'] += lb
-            parameter['ub'] += ub
-            parameter['var'] += var
-            parameter['links'] += links
-            parameter['color'] += [f['color']]
+            parameter['color'].append(f['color'])
+            parameter['global_parameter'].extend(glob)
 
+            cnt = f['cnt']
             for p_k, v_k in p.items():
                 if add_idx:
                     kw_k = {f'{k}_{cnt}': v for k, v in v_k[1].items()}
                 else:
                     kw_k = v_k[1]
 
-                if p_k in parameter['parameter']:
-                    params, kw = parameter['parameter'][p_k]
+                if p_k in parameter['data_parameter']:
+                    params, kw = parameter['data_parameter'][p_k]
                     params += v_k[0]
                     kw.update(kw_k)
                 else:
-                    parameter['parameter'][p_k] = (v_k[0], kw_k)
-
-            for g_k, g_v in glob.items():
-                if g_k != 'idx':
-                    parameter['glob'][g_k] += g_v
-                else:
-                    parameter['glob']['idx'] += [idx_i + p_len for idx_i in g_v]
+                    parameter['data_parameter'][p_k] = (v_k[0], kw_k)
 
             if add_idx:
                 cnt += 1
 
             if f['children']:
                 # recurse for children
-                child_parameter, cnt = self._prepare(f['children'], parameter=parameter, add_idx=add_idx, cnt=cnt)
+                _, cnt = self._prepare(f['children'], parameter=parameter, add_idx=add_idx, cnt=cnt)
 
         return parameter, cnt
 
@@ -276,30 +274,46 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
         data = self.data_table.collect_data(default=self.default_combobox.currentData())
 
         func_dict = {}
-        for k, mod in self.models.items():
-            func, order, param_len = ModelFactory.create_from_list(mod)
-
+        for model_name, model_parameter in self.models.items():
+            func, order, param_len, _ = ModelFactory.create_from_list(model_parameter)
+            multiple_funcs = isinstance(func, MultiModel)
             if func is None:
                 continue
 
-            if k in data:
-                parameter, _ = self._prepare(mod, function_use=data[k], add_idx=isinstance(func, MultiModel))
-                if parameter is None:
+            func = Model(func)
+
+            if model_name in data:
+                parameter, _ = self._prepare(model_parameter, function_use=data[model_name], add_idx=multiple_funcs)
+
+                if parameter is None or not isinstance(parameter, dict):
                     return
 
+                if ('data_parameter' not in parameter) or ('global_parameter' not in parameter):
+                    return
+
+                for (data_parameter, _) in parameter['data_parameter'].values():
+                    for pname, param in zip(func.params, data_parameter):
+                        param.name = pname
+
+                if self._complex[model_name] is not None:
+                    for p_k, p_v in parameter['data_parameter'].items():
+                        p_v[1].update({'complex_mode': self._complex[model_name]})
+                        parameter['data_parameter'][p_k] = p_v[0], p_v[1]
+
+                for pname, param_value in zip(func.params, parameter['global_parameter']):
+                    if param_value is not None:
+                        param_value.name = pname
+                        func.set_global_parameter(param_value)
+
                 parameter['func'] = func
                 parameter['order'] = order
                 parameter['len'] = param_len
-                parameter['complex'] = self._complex[k]
-                if self._complex[k] is not None:
-                    for p_k, p_v in parameter['parameter'].items():
-                        p_v[1].update({'complex_mode': self._complex[k]})
-                        parameter['parameter'][p_k] = p_v[0], p_v[1]
+                parameter['complex'] = self._complex[model_name]
 
-                func_dict[k] = parameter
+                func_dict[model_name] = parameter
 
         replaceable = []
-        for k, v in func_dict.items():
+        for model_name, v in func_dict.items():
             for i, link_i in enumerate(v['links']):
                 if link_i is None:
                     continue
@@ -330,7 +344,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
                                                         QtWidgets.QMessageBox.Ok)
                     return
 
-                replaceable.append((k, i, rep_model, repl_idx))
+                replaceable.append((model_name, i, rep_model, repl_idx))
 
                 replace_value = None
                 for p_k in f['parameter'].values():
@@ -373,7 +387,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
 
         func_dict = {}
         for k, mod in self.models.items():
-            func, order, param_len = ModelFactory.create_from_list(mod)
+            func, order, param_len, _ = ModelFactory.create_from_list(mod)
             multiple_funcs = isinstance(func, MultiModel)
 
             if k in data:
@@ -408,31 +422,37 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
     def make_previews(self, x, models_parameters: dict):
         self.preview_lines = []
 
+        # needed to create namespace
+        param_dict = Parameters()
+
+        cnt = 0
+        for model in models_parameters.values():
+            f = model['func']
+            for parameter_list in model['data_parameter'].values():
+                for i, p_value in enumerate(parameter_list[0]):
+                    p_value.name = f.params[i]
+                    param_dict.add_parameter(f'a{cnt}', p_value)
+                    cnt += 1
+
         for k, model in models_parameters.items():
             f = model['func']
             is_complex = self._complex[k]
 
-            parameters = model['parameter']
+            parameters = model['data_parameter']
             color = model['color']
 
-            seen_parameter = []
-
             for p, kwargs in parameters.values():
-                if (p, kwargs) in seen_parameter:
-                    # plot only previews with different parameter
-                    continue
-
-                seen_parameter.append((p, kwargs))
+                p_value = [pp.value for pp in p]
 
                 if is_complex is not None:
-                    y = f.func(x, *p, complex_mode=is_complex, **kwargs)
+                    y = f.func(x, *p_value, complex_mode=is_complex, **kwargs)
                     if np.iscomplexobj(y):
                         self.preview_lines.append(PlotItem(x=x, y=y.real, pen=mkPen(width=3)))
                         self.preview_lines.append(PlotItem(x=x, y=y.imag, pen=mkPen(width=3)))
                     else:
                         self.preview_lines.append(PlotItem(x=x, y=y, pen=mkPen(width=3)))
                 else:
-                    y = f.func(x, *p, **kwargs)
+                    y = f.func(x, *p_value, **kwargs)
                     self.preview_lines.append(PlotItem(x=x, y=y, pen=mkPen(width=3)))
 
                 if isinstance(f, MultiModel):
@@ -440,7 +460,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
                     if is_complex is not None:
                         sub_kwargs.update({'complex_mode': is_complex})
 
-                    for i, s in enumerate(f.subs(x, *p, **sub_kwargs)):
+                    for i, s in enumerate(f.subs(x, *p_value, **sub_kwargs)):
                         pen_i = mkPen(QtGui.QColor.fromRgbF(*color[i]))
                         if np.iscomplexobj(s):
                             self.preview_lines.append(PlotItem(x=x, y=s.real, pen=pen_i))
@@ -448,15 +468,17 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
                         else:
                             self.preview_lines.append(PlotItem(x=x, y=s, pen=pen_i))
 
+        param_dict.clear()
+
         return self.preview_lines
 
-    def set_parameter(self, parameter: Dict[str, FitResult]):
+    def set_parameter(self, parameter: dict[str, FitResult]):
         # which data uses which model
         data = self.data_table.collect_data(default=self.default_combobox.currentData())
 
-        glob_fit_parameter = []
-
         for fitted_model, fitted_data in data.items():
+            glob_fit_parameter = []
+
             for fit_id, fit_curve in parameter.items():
                 if fit_id in fitted_data:
                     fit_parameter = list(fit_curve.parameter.values())
@@ -468,12 +490,12 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
 
             self.set_parameter_iter(None, mean_parameter, self.models[fitted_model])
 
-    def set_parameter_iter(self, fit_id: str | None, param: List[float], functions: List, cnt: int = 0):
+    def set_parameter_iter(self, fit_id: str | None, param: list[float], functions: list, cnt: int = 0):
         for model_p in functions:
             if model_p['active']:
                 cnt += self.param_widgets[model_p['cnt']].set_parameter(fit_id, param[cnt:])
                 if model_p['children']:
-                    cnt += self.set_parameter_iter(fit_id, param, model_p['children'], cnt=cnt)
+                    cnt = self.set_parameter_iter(fit_id, param, model_p['children'], cnt=cnt)
 
         return cnt
 

src/gui_qt/fit/function_creation_dialog.py

@@ -14,7 +14,7 @@ from gui_qt.lib.namespace import QNamespaceWidget
 
 __all__ = ['QUserFitCreator']
 
-validator = QtGui.QRegExpValidator(QtCore.QRegExp('[A-Za-z]\S*'))
+validator = QtGui.QRegExpValidator(QtCore.QRegExp('[_A-Za-z][_A-Za-z0-9]*'))
 pattern = re.compile(r'def func\(.*\):', flags=re.MULTILINE)
 
 
@@ -48,13 +48,13 @@ class QUserFitCreator(QtWidgets.QDialog, Ui_Dialog):
 
         self.update_function()
 
-    def __call__(self, filepath: str|pathlib.Path):
+    def __call__(self, filepath: str | pathlib.Path):
         self.filepath = pathlib.Path(filepath)
 
         return self
 
     def update_function(self):
-        prev_text = self.plainTextEdit.toPlainText().split('\n')
+        prev_text = self.editor.toPlainText().split('\n')
         func_body = ''
         in_body = False
         for line in prev_text:
@@ -89,9 +89,12 @@ class QUserFitCreator(QtWidgets.QDialog, Ui_Dialog):
             else:
                 k += f'    def func(x):\n'
 
-            k += func_body
+            if func_body:
+                k += func_body
+            else:
+                k += '        return x'
 
-            self.plainTextEdit.setPlainText(k)
+            self.editor.setPlainText(k)
         except Exception as e:
             QtWidgets.QMessageBox.warning(self, 'Failure', f'Error found: {e.args[0]}')
 
@@ -145,6 +148,7 @@ class QUserFitCreator(QtWidgets.QDialog, Ui_Dialog):
         self.classCreated.emit()
         super().accept()
 
+
 class KwargsWidget(QtWidgets.QWidget):
     Changed = QtCore.pyqtSignal()
 
@@ -209,12 +213,12 @@ class KwargsWidget(QtWidgets.QWidget):
     def get_strings(self) -> str:
         kwargs = []
         if self.use_nuclei.isChecked():
-            kwargs.append("(r'\gamma', 'nucleus', gamma)")
+            kwargs.append(r"(r'\gamma', 'nucleus', gamma)")
 
         for i in range(self.choices.count()):
             kwargs.append(self.choices.widget(i).get_strings())
         if kwargs:
-            return f"    choices = {', '.join(kwargs)}\n"
+            return f"    choices = [{', '.join(kwargs)}]\n"
         else:
             return ''
 
@@ -300,7 +304,7 @@ class ChoiceWidget(QtWidgets.QWidget):
     def get_strings(self) -> str:
         opts = []
         for i in range(self.table.rowCount()):
-            name = self.table.item(i, 0).text()
+            name = self.table.cellWidget(i, 0).text()
             val = self._make_value(i)
             opts.append(f'{name!r}: {val!r}')
 
@@ -471,15 +475,6 @@ class DescWidget(QtWidgets.QWidget):
         stringi = f'class {self.klass_lineedit.text()}:\n' \
                   f'    name = {self.name_lineedit.text()!r}\n' \
                   f'    type = {self.group_lineedit.text()!r}\n' \
-                  f'    equation = {self.eq_lineedit.text()!r}\n'
+                  f"    equation = r'{self.eq_lineedit.text()}'\n"
 
         return stringi
-
-
-if __name__ == '__main__':
-    import sys
-    app = QtWidgets.QApplication([])
-    win = QUserFitCreator()
-    win.show()
-
-    sys.exit(app.exec())

src/gui_qt/fit/result.py

@@ -1,8 +1,12 @@
+from __future__ import annotations
+
 from math import isnan
 
-from pyqtgraph import mkBrush
+from pyqtgraph import mkBrush, mkPen, mkColor
+from numpy import abs as np_abs, isfinite as np_isfinite
 
 from nmreval.utils.text import convert
+from ..lib.graph_items import logTickValues
 
 from ..lib.utils import RdBuCMap
 from ..Qt import QtWidgets, QtGui, QtCore
@@ -11,80 +15,113 @@ from ..lib.pg_objects import PlotItem
 
 
 class QFitResult(QtWidgets.QDialog, Ui_Dialog):
-    closed = QtCore.pyqtSignal(dict, list, str, bool, dict)
+    closed = QtCore.pyqtSignal(dict, list, str, bool, bool, list)
     redoFit = QtCore.pyqtSignal(dict)
 
-    def __init__(self, results: list, management, parent=None):
+    def __init__(self, results: list, sub_colors: dict, management, parent=None):
         super().__init__(parent=parent)
         self.setupUi(self)
 
         self._management = management
 
-        self._prevs = {}
-        self._models = {}
+        self.maxx_line.setValidator(QtGui.QDoubleValidator())
+        self.minx_line.setValidator(QtGui.QDoubleValidator())
+        self.numx_line.setValidator(QtGui.QIntValidator())
+        self.extrapolate_box.stateChanged.connect(lambda x: self.maxx_line.setEnabled(x))
+        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.extrapolate_box.stateChanged.connect(lambda x: self.newx_log_checkbox.setEnabled(x))
 
-        for (res, parts) in results:
-            idx = res.idx
-            data_k = management.data[idx]
+        self._previous_fits = {}
+        self._opts = []
+        self._results = {}
+        self.graph_opts = {}
+        self.last_idx = None
+        self.func_colors = sub_colors
 
-            if res.name not in self._models:
-                self._models[res.name] = []
+        self.fit_plot = self.graphicsView.addPlot(row=1, col=0, title='Fit')
+        self.resid_plot = self.graphicsView.addPlot(row=0, col=0, title='Residual')
 
-            self._models[res.name].append(idx)
+        for orient in ['top', 'bottom', 'left', 'right']:
+            self.fit_plot.getAxis(orient).logTickValues = logTickValues
+            self.resid_plot.getAxis(orient).logTickValues = logTickValues
 
-            self._prevs[idx] = []
-            for fit in data_k.get_fits():
-                self._prevs[idx].append((fit.name, fit.statistics, fit.nobs-fit.nvar))
+        self.graphicsView.ci.layout.setRowStretchFactor(0, 1)
+        self.graphicsView.ci.layout.setRowStretchFactor(1, 2)
 
-        self._results = {res.idx: res for (res, _) in results}
-        self._parts = {res.idx: parts for (res, parts) in results}
-        self._opts = [(False, False) for _ in range(len(self._results))]
+        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.resid_plot.addItem(self.resid_graph)
+        self.resid_plot.addItem(self.resid_graph_imag)
 
-        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.residplot.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.fitplot.addItem(self.data_graph_imag)
-        self.fitplot.setLabel('left', 'Function')
+        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.fit_plot.addItem(self.data_graph)
+        self.fit_plot.addItem(self.data_graph_imag)
 
         self.fit_graph = PlotItem(x=[], y=[])
         self.fit_graph_imag = PlotItem(x=[], y=[])
-        self.fitplot.addItem(self.fit_graph)
-        self.fitplot.addItem(self.fit_graph_imag)
+        self.fit_plot.addItem(self.fit_graph)
+        self.fit_plot.addItem(self.fit_graph_imag)
 
         self.cmap = RdBuCMap(vmin=-1, vmax=1)
 
+        self.graph_checkBox.stateChanged.connect(
+            lambda x: self.graph_comboBox.setEnabled(x == QtCore.Qt.CheckState.Unchecked)
+        )
+
+        self.logy_box.stateChanged.connect(lambda x: self.fit_plot.setLogMode(y=bool(x)))
+        self.logx_box.stateChanged.connect(lambda x: self.fit_plot.setLogMode(x=bool(x)))
+        self.resid_plot.setXLink(self.fit_plot)
+
+        self.buttonGroup.buttonToggled.connect(self._plot_residuals)
+
+        self.set_results(results)
+
+    def __call__(self, results: list, sub_colors: dict):
+        self._previous_fits = {}
         self.sets_comboBox.blockSignals(True)
-        for n in self._models.keys():
-            self.sets_comboBox.addItem(n)
+        self.sets_comboBox.clear()
+        self.sets_comboBox.blockSignals(False)
+        self._results = {}
+        self._opts = {}
+        self.func_colors = sub_colors
+
+        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)
-        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.logx_box.stateChanged.connect(lambda x: self.fitplot.setLogMode(x=bool(x)))
-        self.residplot.setXLink(self.fitplot)
 
     def add_graphs(self, graphs: list):
         self.graph_comboBox.clear()
@@ -93,56 +130,40 @@ 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)
-        sets = self._models[model_name]
-        self.param_tableWidget.setColumnCount(len(sets))
+        set_id = self.sets_comboBox.itemData(idx, QtCore.Qt.ItemDataRole.UserRole)
 
-        r = self._results[sets[0]]
-        self.param_tableWidget.setRowCount(len(r.parameter))
+        res = self._results[set_id]
+        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()):
-            name = pval.full_name
-            p_header = QtWidgets.QTableWidgetItem(convert(name, 'tex', 'html', brackets=False))
-            self.param_tableWidget.setVerticalHeaderItem(i, p_header)
+            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, 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):
-            data_i = self._management[set_id]
-            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)
+        self.param_tableWidget.resizeColumnToContents(0)
+        self.show_results(idx)
 
     @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)
+        self._opts[idx] = (self.reject_fit_checkBox.checkState() == QtCore.Qt.CheckState.Checked,
+                           self.del_prev_checkBox.checkState() == QtCore.Qt.CheckState.Checked)
 
-    def show_results(self, item, idx=None):
-        if item is not None:
-            idx = self.param_tableWidget.indexFromItem(item).column()
-
-        set_id = self.param_tableWidget.horizontalHeaderItem(idx).data(QtCore.Qt.UserRole)
+    def show_results(self, idx):
+        set_id = self.sets_comboBox.itemData(idx, QtCore.Qt.ItemDataRole.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)
@@ -150,27 +171,97 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
         self.del_prev_checkBox.setChecked(self._opts[idx][1])
         self.del_prev_checkBox.blockSignals(False)
 
+    @QtCore.pyqtSlot(name='on_autoscale_box_clicked')
+    def reset_fit_ranges(self):
+        for i in range(self.sets_comboBox.count()):
+            graph_id = self.sets_comboBox.itemData(i)
+            if graph_id in self.graph_opts:
+                self.graph_opts.pop(graph_id)
+
+        self.fit_plot.enableAutoRange()
+
     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.fit_plot.items[::-1]:
+            if item not in [self.data_graph, self.data_graph_imag, self.fit_graph, self.fit_graph_imag]:
+                self.fit_plot.removeItem(item)
+
         if iscomplex:
             self.data_graph.setData(x=res.x_data, y=res.y_data.real)
             self.data_graph_imag.setData(x=res.x_data, y=res.y_data.imag)
             self.fit_graph.setData(x=res.x, y=res.y.real)
             self.fit_graph_imag.setData(x=res.x, y=res.y.imag)
-            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, c in zip(sub_funcs, self.func_colors[idx]):
+                col = mkColor(*[c_i*255 for c_i in c])
+                item = PlotItem(x=f.x, y=f.y.real, pen=mkPen({'color': col, 'style': 2}))
+                self.fit_plot.addItem(item)
+                item = PlotItem(x=f.x, y=f.y.imag, pen=mkPen({'color': col, 'style': 2}))
+                self.fit_plot.addItem(item)
+
         else:
-            self.resid_graph.setData(x=res.x_data, y=res.residual)
-            self.resid_graph_imag.setData(x=[], y=[])
             self.data_graph.setData(x=res.x_data, y=res.y_data)
             self.data_graph_imag.setData(x=[], y=[])
             self.fit_graph.setData(x=res.x, y=res.y)
             self.fit_graph_imag.setData(x=[], y=[])
 
-        self.fitplot.setLogMode(x=res.islog)
-        self.residplot.setLogMode(x=res.islog)
+            for f, c in zip(sub_funcs, self.func_colors[idx]):
+                item = PlotItem(x=f.x, y=f.y, pen=mkPen({'color': mkColor(*[c_i*255 for c_i in c]), 'style': 2}))
+                self.fit_plot.addItem(item)
+
+        self._plot_residuals(idx)
+
+        self.logx_box.blockSignals(True)
+        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)
+        else:
+            self.fit_plot.enableAutoRange()
+
+    def _plot_residuals(self, idx: str = None):
+        if idx is None or isinstance(idx, QtWidgets.QAbstractButton):
+            idx = self.sets_comboBox.currentData(QtCore.Qt.ItemDataRole.UserRole)
+
+        res = self._results[idx]
+        if res.iscomplex:
+            if self.rel_dev_button.isChecked():
+                self.resid_graph.setData(x=res.x_data, y=res.residual.real/np_abs(res.y_data.real))
+                if all(np_isfinite(res.y_data.imag)):
+                    self.resid_graph_imag.setData(x=res.x_data, y=res.residual.imag/np_abs(res.y_data.imag))
+            else:
+                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)
+
+        else:
+            if self.rel_dev_button.isChecked():
+                self.resid_graph.setData(x=res.x_data, y=res.residual / np_abs(res.y_data))
+            else:
+                self.resid_graph.setData(x=res.x_data, y=res.residual)
+            self.resid_graph_imag.setData(x=[], y=[])
 
     def set_correlation(self, idx: str):
         while self.corr_tableWidget.rowCount():
@@ -201,35 +292,35 @@ 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}')
-        it.setFlags(it.flags() ^ QtCore.Qt.ItemIsEditable)
+        it.setFlags(it.flags() ^ QtCore.Qt.ItemFlag.ItemIsEditable)
         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)
+            it.setFlags(it.flags() ^ QtCore.Qt.ItemFlag.ItemIsEditable)
             self.stats_tableWidget.setItem(0, col, it)
 
         for row, (k, v) in enumerate(res.statistics.items(), start=1):
             self.stats_tableWidget.setVerticalHeaderItem(row, QtWidgets.QTableWidgetItem(k))
             it = QtWidgets.QTableWidgetItem(f'{v:.4f}')
-            it.setFlags(it.flags() ^ QtCore.Qt.ItemIsEditable)
+            it.setFlags(it.flags() ^ QtCore.Qt.ItemFlag.ItemIsEditable)
             self.stats_tableWidget.setItem(row, 0, it)
 
             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:
                     best_idx = col if best_val > stats[k] else max(0, best_idx)
                 it = QtWidgets.QTableWidgetItem(f'{stats[k]:.4f}')
-                it.setFlags(it.flags() ^ QtCore.Qt.ItemIsEditable)
+                it.setFlags(it.flags() ^ QtCore.Qt.ItemFlag.ItemIsEditable)
                 self.stats_tableWidget.setItem(row, col, it)
 
             if best_idx > -1:
@@ -243,14 +334,14 @@ 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)
+            it.setFlags(it.flags() ^ QtCore.Qt.ItemFlag.ItemIsEditable)
             self.corr_tableWidget.setItem(row, col, it)
 
             it = QtWidgets.QTableWidgetItem(f'{prob_f:.4g}')
-            it.setFlags(it.flags() ^ QtCore.Qt.ItemIsEditable)
+            it.setFlags(it.flags() ^ QtCore.Qt.ItemFlag.ItemIsEditable)
             if prob_f < 0.05:
                 it.setBackground(QtGui.QColor('green'))
                 it.setForeground(QtGui.QColor('white'))
@@ -266,19 +357,91 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
         elif button_type == self.buttonBox.Ok:
             graph = '-1'
             if self.parameter_checkbox.isChecked():
-                if self.graph_checkBox.checkState() == QtCore.Qt.Checked:
+                if self.graph_checkBox.checkState() == QtCore.Qt.CheckState.Checked:
                     graph = ''
                 else:
                     graph = self.graph_comboBox.currentData()
 
             plot_fits = self.curve_checkbox.isChecked()
 
-            if self.partial_checkBox.checkState() == QtCore.Qt.Checked:
-                self.closed.emit(self._results, self._opts, graph, plot_fits, self._parts)
-            else:
-                self.closed.emit(self._results, self._opts, graph, plot_fits, {})
+            parts = self.partial_checkBox.checkState() == QtCore.Qt.CheckState.Checked
 
-            self.accept()
+            extrapolate = [None, None, None, None]
+            error = []
+            if self.extrapolate_box.isChecked():
+                try:
+                    extrapolate[0] = float(self.minx_line.text())
+                except (TypeError, ValueError):
+                    error.append('Start value is missing')
+                try:
+                    extrapolate[1] = float(self.maxx_line.text())
+                except (TypeError, ValueError):
+                    error.append('End value is missing')
+                try:
+                    extrapolate[2] = int(self.numx_line.text())
+                except (TypeError, ValueError):
+                    error.append('Number of points is missing')
+
+                extrapolate[3] = self.newx_log_checkbox.isChecked()
+
+            if error:
+                msg = QtWidgets.QMessageBox.warning(self, 'Error', 'Extrapolation failed because:\n' + '\n'.join(error))
+                return
+            else:
+                self.closed.emit(self._results, self._opts, graph, plot_fits, parts, extrapolate)
+                self.accept()
 
         else:
             self.reject()
+
+
+class FitExtension(QtWidgets.QDialog):
+    def __init__(self, parent=None):
+        super().__init__(parent=parent)
+        gridLayout = QtWidgets.QGridLayout(self)
+
+        self.label = QtWidgets.QLabel('Minimum value')
+        gridLayout.addWidget(self.label, 0, 0, 1, 1)
+
+        self.min_line = QtWidgets.QLineEdit()
+        self.min_line.setValidator(QtGui.QDoubleValidator())
+        gridLayout.addWidget(self.min_line, 0, 1, 1, 1)
+
+        self.label_2 = QtWidgets.QLabel('Maximum value')
+        gridLayout.addWidget(self.label_2, 1, 0, 1, 1)
+
+        self.max_line = QtWidgets.QLineEdit()
+        self.max_line.setValidator(QtGui.QDoubleValidator())
+        gridLayout.addWidget(self.max_line, 1, 1, 1, 1)
+
+        self.label_3 = QtWidgets.QLabel('Number of pts.')
+        gridLayout.addWidget(self.label_3, 2, 0, 1, 1)
+
+        self.num_pts = QtWidgets.QLineEdit()
+        self.num_pts.setValidator(QtGui.QIntValidator())
+        gridLayout.addWidget(self.num_pts, 2, 1, 1, 1)
+
+        self.logx_checkbox = QtWidgets.QCheckBox('Log-spaced?')
+        gridLayout.addWidget(self.logx_checkbox, 3, 0, 1, 2)
+
+        self.buttonBox = QtWidgets.QDialogButtonBox()
+        self.buttonBox.setOrientation(QtCore.Qt.Orientation.Horizontal)
+        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel | QtWidgets.QDialogButtonBox.Ok)
+        gridLayout.addWidget(self.buttonBox, 4, 0, 1, 2)
+
+        self.setLayout(gridLayout)
+
+        self.buttonBox.accepted.connect(self.accept)
+        self.buttonBox.rejected.connect(self.reject)
+
+    @property
+    def values(self) -> tuple[float, float, int, bool] | None:
+        try:
+            xmin = float(self.min_line.text())
+            xmax = float(self.max_line.text())
+            nums = int(self.num_pts.text())
+            logx = self.logx_checkbox.isChecked()
+        except TypeError:
+            return None
+
+        return xmin, xmax, nums, logx

src/gui_qt/graphs/drawings.py

@@ -138,9 +138,7 @@ class DrawingsWidget(QtWidgets.QWidget, Ui_Form):
         graph_id = self.graph_comboBox.currentData()
         current_lines = self.lines[graph_id]
 
-        print(remove_rows)
         for i in reversed(remove_rows):
-            print(i)
             self.tableWidget.removeRow(i)
             self.line_deleted.emit(current_lines[i], graph_id)
 

src/gui_qt/graphs/graphwindow.py

@@ -4,19 +4,21 @@ import itertools
 import os
 import uuid
 
-from math import isnan
+from math import isfinite
 from pathlib import Path
 
+import numpy as np
 from numpy import errstate, floor, log10
 from pyqtgraph import GraphicsObject, getConfigOption, mkColor
 
+from nmreval.lib.logger import logger
 from nmreval.utils.text import convert
 from ..io.filedialog import FileDialog
 
 from ..lib.pg_objects import LegendItemBlock, RegionItem
 from ..Qt import QtCore, QtWidgets, QtGui
 from .._py.graph import Ui_GraphWindow
-from ..lib import make_action_icons
+from ..lib.iconloading import make_action_icons
 from ..lib.configurations import GraceMsgBox
 
 
@@ -24,7 +26,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
     mousePositionChanged = QtCore.pyqtSignal(float, float)
     mouseDoubleClicked = QtCore.pyqtSignal()
     positionClicked = QtCore.pyqtSignal(tuple, bool)
-    aboutToClose = QtCore.pyqtSignal(str)
+    aboutToClose = QtCore.pyqtSignal(list)
+    newData = QtCore.pyqtSignal(list, str)
 
     counter = itertools.count()
 
@@ -43,7 +46,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         self.id = str(uuid.uuid4())
 
         self.sets = []
-        self.active = []
+        self._active = []
 
         self.real_plots = {}
         self.imag_plots = {}
@@ -53,12 +56,24 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         self._external_items = []
         self.closable = True
 
+        """
+        TODO 
+        this does not work properly and leads to lots of errors
+        because PlotDataItems do not have a viewBox anymore which is called in getData
+        
+        # desperate attempts to improve memory usage during paintEvents
+        self.graphic.setAntialiasing(False)
+        self.plotItem.setDownsampling(auto=True)
+        self.plotItem.setClipToView(True)
+        """
+        self._block = False
+
         self.log = [False, False]
 
         self.scene = self.plotItem.scene()
         self.scene.sigMouseMoved.connect(self.move_mouse)
 
-        self.checkBox.stateChanged.connect(lambda x: self.legend.setVisible(x == QtCore.Qt.Checked))
+        self.checkBox.stateChanged.connect(lambda x: self.legend.setVisible(x == QtCore.Qt.CheckState.Checked))
         self.label_button.toggled.connect(lambda x: self.label_widget.setVisible(x))
         self.limit_button.toggled.connect(lambda x: self.limit_widget.setVisible(x))
         self.gridbutton.toggled.connect(lambda x: self.graphic.showGrid(x=x, y=x))
@@ -71,6 +86,11 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         self.scene.contextMenu[0].disconnect()
         self.scene.contextMenu[0].triggered.connect(self.export_dialog)
 
+        self.bwbutton.toggled.connect(self.change_background)
+
+        self.setAcceptDrops(True)
+        self.graphic.installEventFilter(self)
+
     def _init_gui(self):
         self.setWindowTitle('Graph ' + str(next(QGraphWindow.counter)))
 
@@ -103,6 +123,34 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         for lineedit in [self.xmin_lineedit, self.xmax_lineedit, self.ymin_lineedit, self.ymax_lineedit]:
             lineedit.setValidator(QtGui.QDoubleValidator())
 
+    def eventFilter(self, obj: QtCore.QObject, evt: QtCore.QEvent):
+        """
+        Catch drag and Drop to prevent anything inside self.graphic to accept the events.
+        Without event filter, we cannot process it here and start file reading
+        """
+        if evt.type() == QtCore.QEvent.Type.DragEnter:
+            evt.accept()
+            return True
+
+        elif evt.type() == QtCore.QEvent.Type.Drop:
+            return self._handle_drop(evt)
+
+        else:
+            return False
+
+    def dropEvent(self, evt: QtGui.QDropEvent):
+        return self._handle_drop(evt)
+
+    def _handle_drop(self, evt: QtGui.QDropEvent):
+        if evt.mimeData().hasUrls():
+            files = [str(url.toLocalFile()) for url in evt.mimeData().urls()]
+            self.newData.emit(files, self.id)
+
+            evt.accept()
+            return True
+
+        return False
+
     def __contains__(self, item: str):
         return item in self.sets
 
@@ -110,11 +158,11 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         return iter(self.active)
 
     def __len__(self):
-        return len(self.active)
+        return len(self._active)
 
     def curves(self) -> tuple:
         for set_id in self.sets:
-            if set_id in self.active:
+            if set_id in self._active:
                 if self.real_button.isChecked():
                     if self.error_plots[set_id] is not None:
                         yield self.real_plots[set_id], self.error_plots[set_id]
@@ -137,19 +185,44 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         r = self.plotItem.getViewBox().viewRange()
         for i in [0, 1]:
             if self.log[i]:
-                r[i] = tuple([10**x for x in r[i]])
+                tmp = [np.nan, np.nan]
+                for j, x in enumerate(r[i]):
+                    try:
+                        tmp[j] = 10**min(x, 199)
+                    except OverflowError:
+                        pass
+                r[i] = tuple(tmp)
             else:
                 r[i] = tuple(r[i])
 
         return tuple(r)
 
+    @property
+    def active(self) -> list:
+        return [set_id for set_id in self.sets if set_id in self._active]
+
+    @active.setter
+    def active(self, value: list):
+        self._active = value
+
+    def block(self, state: bool):
+        self._block = state
+
+        if not self._block:
+            # self.graphic.enableAutoRange()
+            self._update_zorder()
+            self.show_legend()
+        else:
+            self.graphic.disableAutoRange()
+
     def add(self, name: str | list, plots: list):
         if isinstance(name, str):
             name = [name]
             plots = [plots]
+        toplevel = len(self.sets)
 
+        self.listWidget.blockSignals(True)
         for (real_plot, imag_plot, err_plot), n in zip(plots, name):
-            toplevel = len(self.sets)
             self.sets.append(n)
 
             if real_plot:
@@ -164,12 +237,25 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             self.error_plots[n] = err_plot
 
             list_item = QtWidgets.QListWidgetItem(real_plot.opts.get('name', ''))
-            list_item.setData(QtCore.Qt.UserRole, n)
-            list_item.setFlags(QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsUserCheckable)
-            list_item.setCheckState(QtCore.Qt.Checked)
+            list_item.setData(QtCore.Qt.ItemDataRole.UserRole, n)
+            list_item.setFlags(
+                QtCore.Qt.ItemFlag.ItemIsEnabled |
+                QtCore.Qt.ItemFlag.ItemIsSelectable |
+                QtCore.Qt.ItemFlag.ItemIsUserCheckable
+            )
+            list_item.setCheckState(QtCore.Qt.CheckState.Checked)
             self.listWidget.addItem(list_item)
 
-        self.show_item(name)
+            toplevel += 1
+        self.listWidget.blockSignals(False)
+
+        if len(name) < 200:
+            self.show_item(name)
+        else:
+            QtWidgets.QMessageBox.warning(self, 'Display disabled',
+                                          'If more than 200 sets are added at once, they are not displayed to avoid major performance issues.\n'
+                                          'The checkmark in the data tree is invalid.\n'
+                                          'Please display them manually in smaller batches, thank you!')
 
     def remove(self, name: str | list):
         if isinstance(name, str):
@@ -181,21 +267,22 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             for plot in [self.real_plots, self.imag_plots, self.error_plots]:
                 self.graphic.removeItem(plot[n])
 
-            if n in self.active:
-                self.active.remove(n)
+            if n in self._active:
+                self._active.remove(n)
 
         # remove from label list
         self.listWidget.blockSignals(True)
 
         for i in range(self.listWidget.count()-1, 0, -1):
             item = self.listWidget.item(i)
-            if item.data(QtCore.Qt.UserRole) in name:
+            if item.data(QtCore.Qt.ItemDataRole.UserRole) in name:
                 self.listWidget.takeItem(i)
 
         self.listWidget.blockSignals(False)
 
-        self._update_zorder()
-        self.show_legend()
+        if not self._block:
+            self._update_zorder()
+            self.show_legend()
 
     def move_sets(self, sets: list, position: int):
         move_plots = []
@@ -225,8 +312,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             return
 
         for a in idlist:
-            if a not in self.active:
-                self.active.append(a)
+            if a not in self._active:
+                self._active.append(a)
 
             for (bttn, plot_dic) in [
                 (self.real_button, self.real_plots),
@@ -245,14 +332,16 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             return
 
         for r in idlist:
-            if r in self.active:
-                self.active.remove(r)
+            if r in self._active:
+                self._active.remove(r)
 
             for plt in [self.real_plots, self.imag_plots, self.error_plots]:
                 item = plt[r]
                 if item in self.graphic.items():
                     self.graphic.removeItem(item)
 
+        self.show_legend()
+
     @QtCore.pyqtSlot(bool, name='on_imag_button_toggled')
     @QtCore.pyqtSlot(bool, name='on_real_button_toggled')
     def set_imag_visible(self, visible: bool):
@@ -268,7 +357,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         else:
             func = self.graphic.removeItem
 
-        for a in self.active:
+        for a in self._active:
             item = plots[a]
             if item is not None:
                 func(item)
@@ -285,12 +374,12 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             return
 
         if visible:
-            for a in self.active:
+            for a in self._active:
                 item = self.error_plots[a]
                 if (item is not None) and (item not in self.graphic.items()):
                     self.graphic.addItem(item)
         else:
-            for a in self.active:
+            for a in self._active:
                 item = self.error_plots[a]
                 if (item is not None) and (item in self.graphic.items()):
                     self.graphic.removeItem(item)
@@ -354,7 +443,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
                                                  QtWidgets.QMessageBox.Yes, QtWidgets.QMessageBox.No)
 
         if res == QtWidgets.QMessageBox.Yes:
-            self.aboutToClose.emit(self.id)
+            self.aboutToClose.emit([self.id])
             evt.accept()
         else:
             evt.ignore()
@@ -380,28 +469,44 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
                 _y = pos.y()
             self.mousePositionChanged.emit(_x, _y)
 
-    @QtCore.pyqtSlot(name='on_title_lineedit_returnPressed')
-    @QtCore.pyqtSlot(name='on_xaxis_linedit_returnPressed')
-    @QtCore.pyqtSlot(name='on_yaxis_linedit_returnPressed')
-    def labels_changed(self):
-        label = {self.title_lineedit: 'title', self.xaxis_linedit: 'x', self.yaxis_linedit: 'y'}[self.sender()]
-        self.set_label(**{label: self.sender().text()})
+    @QtCore.pyqtSlot(str, name='on_title_lineedit_textChanged')
+    @QtCore.pyqtSlot(str, name='on_xaxis_linedit_textChanged')
+    @QtCore.pyqtSlot(str, name='on_yaxis_linedit_textChanged')
+    def labels_changed(self, text: str):
+        label = {
+            self.title_lineedit: 'title',
+            self.xaxis_linedit: 'x',
+            self.yaxis_linedit: 'y',
+        }[self.sender()]
+        self.set_label(**{label: text})
 
-    def set_label(self, x=None, y=None, title=None):
+    def set_label(self, x: str = None, y: str = None, title: str = None):
         if title is not None:
-            self.plotItem.setTitle(convert(title, old='tex', new='html'), **{'size': '10pt', 'color': self._fgcolor})
+            self.plotItem.setTitle(
+                convert(title, old='tex', new='html'),
+                **{'size': '10pt', 'color': self._fgcolor},
+            )
 
         if x is not None:
-            self.plotItem.setLabel('bottom', convert(x, old='tex', new='html'),
-                                   **{'font-size': '10pt', 'color': self._fgcolor.name()})
+            self.plotItem.setLabel(
+                'bottom',
+                convert(x, old='tex', new='html'),
+                **{'font-size': '10pt', 'color': self._fgcolor.name()},
+            )
 
         if y is not None:
-            self.plotItem.setLabel('left', convert(y, old='tex', new='html'),
-                                   **{'font-size': '10pt', 'color': self._fgcolor.name()})
+            self.plotItem.setLabel(
+                'left',
+                convert(y, old='tex', new='html'),
+                **{'font-size': '10pt', 'color': self._fgcolor.name()},
+            )
 
     def set_logmode(self, xmode: bool = None, ymode: bool = None):
         r = self.ranges
 
+        self.plotItem.setXRange(*r[0])
+        self.plotItem.setYRange(*r[1])
+
         if xmode is None:
             xmode = self.plotItem.ctrl.logXCheck.isChecked()
         else:
@@ -418,8 +523,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             item.logmode[0] = self.log[:]
 
         self.plotItem.updateLogMode()
-
-        self.plotItem.enableAutoRange()
+        self.set_range(x=r[0], y=r[1])
 
     def enable_picking(self, enabled: bool):
         if enabled:
@@ -460,9 +564,9 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
                 with errstate(all='ignore'):
                     xy = [log10(val) for val in xy]
 
-                if isnan(xy[1]):
+                if not isfinite(xy[1]):
                     xy = [-1, 1]
-                elif isnan(xy[0]):
+                elif not isfinite(xy[0]):
                     xy[0] = xy[1]-4
 
             func(xy[0], xy[1], padding=0)
@@ -494,11 +598,14 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         self.checkBox.setVisible(visible)
 
     def update_legend(self, sid, name):
+        if self._block:
+            return
+
         self.listWidget.blockSignals(True)
 
         for i in range(self.listWidget.count()):
             item = self.listWidget.item(i)
-            if item.data(QtCore.Qt.UserRole) == sid:
+            if item.data(QtCore.Qt.ItemDataRole.UserRole) == sid:
                 item.setText(convert(name, old='tex', new='html'))
 
         self.listWidget.blockSignals(False)
@@ -520,16 +627,14 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
                 elif other_item in self.graphic.items():
                     self.legend.addItem(other_item, convert(other_item.opts.get('name', ''), old='tex', new='html'))
 
-    def export_dialog(self, path=None):
+    def export_dialog(self, _=None):
         filters = 'All files (*.*);;AGR (*.agr);;SVG (*.svg);;PDF (*.pdf)'
         for imgformat in QtGui.QImageWriter.supportedImageFormats():
             str_format = imgformat.data().decode('utf-8')
             filters += ';;' + str_format.upper() + ' (*.' + str_format + ')'
 
-        if path is None:
-            path = ''
         outfile = None
-        f = FileDialog(caption='Export graphic', directory=str(path), filter=filters, mode='save')
+        f = FileDialog(caption='Export graphic', filter=filters, mode='save')
         f.setOption(FileDialog.DontConfirmOverwrite)
         mode = f.exec()
         if mode == QtWidgets.QDialog.Accepted:
@@ -565,11 +670,14 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
 
         else:
             if os.path.exists(outfile):
-                if QtWidgets.QMessageBox.warning(self, 'Export graphic',
-                                                 f'{os.path.split(outfile)[1]} already exists.\n'
-                                                 f'Do you REALLY want to replace it?',
-                                                 QtWidgets.QMessageBox.Yes | QtWidgets.QMessageBox.No,
-                                                 QtWidgets.QMessageBox.No) == QtWidgets.QMessageBox.No:
+                if QtWidgets.QMessageBox.warning(
+                        self,
+                        'Export graphic',
+                        f'{os.path.split(outfile)[1]} already exists.\n'
+                        f'Do you REALLY want to replace it?',
+                        QtWidgets.QMessageBox.Yes | QtWidgets.QMessageBox.No,
+                        QtWidgets.QMessageBox.No
+                ) == QtWidgets.QMessageBox.No:
                     return
 
             bg_color = self._bgcolor
@@ -608,21 +716,25 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             try:
                 item_dic = plot_item.get_data_opts()
             except Exception as e:
-                print(f'{item} could not exported because {e.args}')
+                logger.exception(f'{item} could not exported because {e.args}')
                 continue
 
-            if len(item) == 2:
-                # plot can show errorbars
-                item_dic['yerr'] = item[1].opts['topData']
-
             if item_dic:
+                if len(item) == 2:
+                    # plot can show errorbars
+                    if len(item_dic['x']):
+                        item_dic['yerr'] = item[1].opts['topData']
+                    else:
+                        item_dic['yerr'] = []
                 dic['items'].append(item_dic)
 
         for item in self._external_items:
             try:
-                dic['items'].append(item.get_data_opts())
+                item_dic = item.get_data_opts()
+                if item_dic:
+                    dic['items'].append(item_dic)
             except Exception as e:
-                print(f'{item} could not be exported because {e.args}')
+                logger.exception(f'{item} could not be exported because {e.args}')
                 continue
 
             in_legend.append(False)
@@ -645,7 +757,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             'legend': self.legend.isVisible(),
             'plots': (self.real_button.isChecked(), self.imag_button.isChecked(), self.error_button.isChecked()),
             'children': self.sets,
-            'active': self.active,
+            'active': self._active,
+            'invert': (self.plotItem.vb.state['xInverted'], self.plotItem.vb.state['yInverted']),
         }
 
         in_legend = []
@@ -692,7 +805,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
 
         graph.graphic.showGrid(x=state['grid'], y=state['grid'])
 
-        graph.checkBox.setCheckState(QtCore.Qt.Checked if state['legend'] else QtCore.Qt.Unchecked)
+        graph.checkBox.setCheckState(QtCore.Qt.CheckState.Checked if state['legend'] else QtCore.Qt.CheckState.Unchecked)
 
         graph.real_button.setChecked(state['plots'][0])
         graph.imag_button.setChecked(state['plots'][1])
@@ -708,7 +821,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         if background is not None:
             self._bgcolor = mkColor(background)
             self.graphic.setBackground(self._bgcolor)
-            self.legend.setBrush(self._bgcolor)
+            # self.legend.setBrush(self._bgcolor)
 
         if foreground is not None:
             self._fgcolor = mkColor(foreground)
@@ -725,7 +838,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             self.show_legend()
 
         title = self.plotItem.titleLabel.text
-        if title is not None:
+        if title is not None and title != '':
             self.plotItem.setTitle(title, **{'size': '10pt', 'color': self._fgcolor})
 
         x = self.plotItem.getAxis('bottom').labelText
@@ -736,8 +849,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         if y is not None:
             self.plotItem.setLabel('left', y, **{'font-size': '10pt', 'color': self._fgcolor.name()})
 
-    @QtCore.pyqtSlot(bool, name='on_bwbutton_toggled')
     def change_background(self, _):
         temp = self._fgcolor, self._bgcolor
         self.set_color(foreground=self._prev_colors[0], background=self._prev_colors[1])
         self._prev_colors = temp
+

src/gui_qt/io/asciireader.py

@@ -1,4 +1,9 @@
+from __future__ import annotations
+
+import re
+
 from nmreval.io.asciireader import AsciiReader
+from nmreval.utils import NUMBER_RE, numbers_from_string
 
 from ..Qt import QtGui, QtCore, QtWidgets
 from .._py.asciidialog import Ui_ascii_reader
@@ -13,6 +18,9 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
         self.setupUi(self)
 
         self.reader = None
+        self._matches = []
+        self.regex_input.setText(NUMBER_RE.pattern)
+        self.custom_input.setValidator(QtGui.QDoubleValidator())
 
         self.comment_textfield = QtWidgets.QPlainTextEdit(self.header_widget)
         self.comment_textfield.setReadOnly(True)
@@ -30,7 +38,7 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
         self.changestaggeredrange(0)
 
         self.ascii_table.contextMenuEvent = self.ctx_table
-        self.ascii_table.horizontalHeader().setContextMenuPolicy(QtCore.Qt.CustomContextMenu)
+        self.ascii_table.horizontalHeader().setContextMenuPolicy(QtCore.Qt.ContextMenuPolicy.CustomContextMenu)
         self.ascii_table.horizontalHeader().customContextMenuRequested.connect(self.ctx_table)
 
         self.skip = False
@@ -41,6 +49,8 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
     def __call__(self, fname, *args, **kwargs):
         self.reader = AsciiReader(fname)
 
+        self.check_filename(self.regex_input.text())
+
         if self.skip:
             self.accept()
             return
@@ -52,9 +62,10 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
         self.log_checkBox.setChecked(False)
 
         self.set_gui()
+        self.set_column_names(1)
 
         self.skippy_checkbox.blockSignals(True)
-        self.skippy_checkbox.setCheckState(QtCore.Qt.Unchecked)
+        self.skippy_checkbox.setCheckState(QtCore.Qt.CheckState.Unchecked)
         self.skippy_checkbox.blockSignals(False)
 
         return self
@@ -63,12 +74,14 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
         for text in self.reader.header:
             self.comment_textfield.appendPlainText(text)
 
+        tmp = self.line_spinBox.value()
         if self.reader.header:
             self.line_spinBox.setMaximum(len(self.reader.header))
         else:
             self.line_spinBox.setValue(0)
             self.line_spinBox.setEnabled(False)
         self.show_preview(10)
+        self.line_spinBox.setValue(tmp)
 
         if self.reader.delays is not None:
             set_string = ''.join(str(d) + '\n' for d in self.reader.delays)
@@ -98,24 +111,31 @@ 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')
     @QtCore.pyqtSlot(int, name='on_line_spinBox_valueChanged')
     def set_column_names(self, _):
         self.ascii_table.setHorizontalHeaderLabels(map(str, range(1, self.ascii_table.columnCount() + 1)))
-        if self.column_checkBox.isChecked():
+        if self.column_checkBox.isChecked() and self.line_spinBox.isEnabled():
             header_line = self.reader.header[self.line_spinBox.value()-1]
-            self.ascii_table.setHorizontalHeaderLabels(header_line.split())
+            header_line = header_line.strip('\n\t\r, ')
+            header_line = re.sub(r'[\t ;,]+', ';', header_line)
+
+            self.ascii_table.setHorizontalHeaderLabels(header_line.split(';'))
 
     @QtCore.pyqtSlot(int, name='on_staggered_checkBox_stateChanged')
     def changestaggeredrange(self, state: int):
@@ -134,7 +154,7 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
                 staggered_range = 0
         except ValueError:
             _ = QtWidgets.QMessageBox.information(self, 'No delays',
-                                                    'Delays cannot be calculated: Not enough or wrong arguments.')
+                                                  'Delays cannot be calculated: Not enough or wrong arguments.')
             return
 
         self.reader.calc_delays(start, stop, num_delays, log=self.log_checkBox.isChecked(),
@@ -161,26 +181,49 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
     @QtCore.pyqtSlot()
     def accept(self):
         if self.apply():
-            self.close()
+            super().accept()
 
     def apply(self):
         # default row for x is the first row, it will be superseded if an integer number is given.
-        try:
-            x = int(self.x_lineedit.text())-1
-            print(x)
-        except ValueError:
+        x = self.x_lineedit.text()
+        is_valid = True
+        if x:
+            try:
+                x = int(x)-1
+            except ValueError:
+                pass
+        else:
             x = None
 
+        if not self.check_column_numbers(x, max(self.reader.width)):
+            _ = QtWidgets.QMessageBox.information(self, 'Improper input',
+                                                  f'Input for x axis is invalid')
+            return False
+
         try:
             y = [int(t)-1 for t in self.y_lineedit.text().split(' ')]
         except ValueError:
             y = None
 
+        if not self.check_column_numbers(y, max(self.reader.width)):
+            _ = QtWidgets.QMessageBox.information(self, 'Improper input',
+                                                  f'Input for y axis is invalid')
+            return False
+
         try:
             y_err = [int(t)-1 for t in self.deltay_lineEdit.text().split(' ')]
         except ValueError:
             y_err = None
 
+        mode = self.buttonGroup.checkedButton().text()
+        if mode != 'Points':
+            y_err = None
+
+        if not self.check_column_numbers(y, max(self.reader.width)):
+            _ = QtWidgets.QMessageBox.information(self, 'Improper input',
+                                                  f'Input for y_err axis is invalid')
+            return False
+
         col_header = None
         if self.column_checkBox.isChecked():
             col_header = []
@@ -191,25 +234,103 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
                     col_header.append(i)
 
         if y is not None and col_header is not None:
-            col_header = [col_header[i] for i in range(len(col_header)) if i in y]
+            col_header = [col_header[i] for i in range(len(col_header))]
 
         try:
-            ret_dic = self.reader.export(x=x, y=y, yerr=y_err,
-                                         mode=self.buttonGroup.checkedButton().text(),
-                                         col_names=col_header)
+            ret_dic = self.reader.export(
+                x=x,
+                y=y,
+                yerr=y_err,
+                mode=mode,
+                col_names=col_header,
+                num_value=self.get_numerical_value(),
+            )
             self.data_read.emit(ret_dic)
 
         except Exception as e:
             _ = QtWidgets.QMessageBox.information(self, 'Reading failed',
-                                                  f'Import data failed with {e.args}')
+                                                  f'Import data failed with\n {e.args[0]}')
+            return False
 
         return True
 
     @QtCore.pyqtSlot(int, name='on_buttonGroup_buttonClicked')
     def show_error(self, val: int):
-        self.deltay_lineEdit.setEnabled(val == -3)
+        self.deltay_lineEdit.setEnabled(val == -2)
 
     @QtCore.pyqtSlot(int, name='on_skippy_checkbox_stateChanged')
     def skip_next_dial(self, _: int):
-        print('skippy das buschkänguru', _)
         self.skip = self.skippy_checkbox.isChecked()
+
+    @QtCore.pyqtSlot(str, name='on_regex_input_textChanged')
+    def check_filename(self, pattern: str = NUMBER_RE.pattern):
+        if self.reader is None:
+            return
+
+        success = True
+        self._matches = []
+
+        if pattern:
+            try:
+                re_pattern = re.compile(pattern)
+            except re.error:
+                success = False
+            else:
+                self._matches = [m for m in re_pattern.finditer(str(self.reader.fname.stem))]
+        else:
+            success = False
+
+        # matches exist and have numbers in them
+        if self._matches and all([len(numbers_from_string(m.group())) for m in self._matches]):
+            self.re_match_index.blockSignals(True)
+            self.re_match_index.setMaximum(len(self._matches))
+            self.re_match_index.blockSignals(False)
+        else:
+            success = False
+
+        if success:
+            self.regex_input.setStyleSheet('color: rgb(0, 0, 0)')
+        else:
+            self.regex_input.setStyleSheet('background-color: rgba(255, 0, 0, 50)')
+
+        self.show_match(self.re_match_index.value())
+
+    @QtCore.pyqtSlot(int, name='on_re_match_index_valueChanged')
+    def show_match(self, idx: int = 0):
+        fname = str(self.reader.fname.stem)
+
+        if self._matches:
+            m = self._matches[idx-1]
+            self.label_8.setText(f'{fname[:m.start()]}<b>{fname[m.start():m.end()]}</b>{fname[m.end():]}')
+        else:
+            self.label_8.setText(fname)
+
+    def get_numerical_value(self) -> float:
+        val = 0
+        if self.re_button.isChecked() and self._matches:
+            m = self._matches[self.re_match_index.value()-1]
+            val = numbers_from_string(m.group())
+            # numbers_from returns list of floats we use first match if available
+            val = val[0] if val else 0.0
+        elif self.custom_button.isChecked():
+            val = float(self.custom_input.text())
+
+        return val
+
+    def check_column_numbers(self, values: int | list[int] | str | None, num_column: int) -> bool:
+        is_valid = False
+        if values is None:
+            is_valid = True
+        elif values == 'index':
+            is_valid = True
+
+        elif isinstance(values, int):
+            is_valid = values < num_column
+        elif isinstance(values, list):
+            try:
+                is_valid = all(v < num_column for v in values)
+            except TypeError:
+                is_valid = False
+
+        return is_valid
+

src/gui_qt/io/dscreader.py

@@ -5,7 +5,7 @@ from pathlib import Path
 import numpy as np
 from pyqtgraph import PlotDataItem
 
-from nmreval.data.points import Points
+from nmreval.data import DSC
 from nmreval.io.dsc import Cyclohexane, DSCCalibrator, DSCSample
 
 from ..Qt import QtWidgets, QtCore
@@ -78,14 +78,22 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
 
         for opts in self.sample.steps:
             item = QtWidgets.QListWidgetItem()
-            item.setFlags(QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsUserCheckable)
-            item.setCheckState(QtCore.Qt.Unchecked)
+            item.setFlags(
+                QtCore.Qt.ItemFlag.ItemIsEnabled |
+                QtCore.Qt.ItemFlag.ItemIsSelectable |
+                QtCore.Qt.ItemFlag.ItemIsUserCheckable
+            )
+            item.setCheckState(QtCore.Qt.CheckState.Unchecked)
 
             if opts[0] == 'i':
-                item.setFlags(QtCore.Qt.NoItemFlags)
-                item.setText(f'{opts[1]:.2f} K for {opts[1] / 60:.0f} min')
+                item.setFlags(QtCore.Qt.ItemFlag.NoItemFlags)
+                item.setText(f'{opts[1]:.2f} K for {opts[2] / 60:.0f} min')
             else:
-                item.setFlags(QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsUserCheckable)
+                item.setFlags(
+                    QtCore.Qt.ItemFlag.ItemIsEnabled |
+                    QtCore.Qt.ItemFlag.ItemIsSelectable |
+                    QtCore.Qt.ItemFlag.ItemIsUserCheckable
+                )
                 item.setText(f'{opts[2]:.2f} K to {opts[3]:.2f} K with {opts[1]} K/min')
 
             self.step_listWidget.addItem(item)
@@ -97,7 +105,12 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
 
         if empty:
             self.empty = self.calibrator.set_measurement(empty, mode='empty')
-            self.empty_label.setText(str(self.empty.fname.name))
+
+            # avoid ValueError breaking data update
+            if self.empty.fname.is_relative_to(Path.home()):
+                self.empty_label.setText('~/' + str(self.empty.fname.relative_to(Path.home())))
+            else:
+                self.empty_label.setText(str(self.empty.fname))
 
             self.update_plots()
 
@@ -118,8 +131,8 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
 
             self.references.append(ref)
             item = QtWidgets.QTableWidgetItem(str(ref.fname.name))
-            item.setData(QtCore.Qt.UserRole, ref.fname)
-            item.setFlags(QtCore.Qt.ItemIsEnabled)
+            item.setData(QtCore.Qt.ItemDataRole.UserRole, ref.fname)
+            item.setFlags(QtCore.Qt.ItemFlag.ItemIsEnabled)
 
             rowcnt = self.reference_tableWidget.rowCount()
             self.reference_tableWidget.setRowCount(rowcnt+1)
@@ -132,7 +145,7 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
     @QtCore.pyqtSlot(name='on_ref_remove_pushButton_clicked')
     def remove_reference(self):
         idx = self.reference_tableWidget.currentRow()
-        self.calibrator.remove_reference(self.reference_tableWidget.item(idx, 0).data(QtCore.Qt.UserRole))
+        self.calibrator.remove_reference(self.reference_tableWidget.item(idx, 0).data(QtCore.Qt.ItemDataRole.UserRole))
 
         self.reference_tableWidget.removeRow(idx)
         self.update_plots()
@@ -145,10 +158,10 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
         for row in range(self.step_listWidget.count()):
             if idx == row:
                 continue
-            self.step_listWidget.item(row).setCheckState(QtCore.Qt.Unchecked)
+            self.step_listWidget.item(row).setCheckState(QtCore.Qt.CheckState.Unchecked)
         self.step_listWidget.blockSignals(False)
 
-        if item.checkState() == QtCore.Qt.Checked:
+        if item.checkState() == QtCore.Qt.CheckState.Checked:
             mode, rate, _, _ = self.sample.steps[idx]
             self.current_run = (rate, mode)
             self.sample_idx = idx
@@ -158,20 +171,28 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
             self.sample_idx = None
             self.clear_plots()
 
-    def get_data(self, ):
+    def get_data(self):
         if self.sample_idx is None:
             return
 
         rate = self.current_run[0]
-        slope_type = {self.none_radioButton: None,
-                      self.isotherm_radioButton: 'iso',
-                      self.slope_radioButton: 'curve'}[self.buttonGroup.checkedButton()]
+        slope_type = {
+            self.none_radioButton: None,
+            self.isotherm_radioButton: 'iso',
+            self.slope_radioButton: 'curve',
+        }[self.buttonGroup.checkedButton()]
+
+        limit = None
+        if slope_type == 'curve':
+            try:
+                limit = float(self.limit1_lineedit.text())*60, float(self.limit2_lineedit.text())*60
+            except ValueError:
+                limit = None
 
         try:
-            raw_sample, drift_value, sample_data, empty_data, slope = self.calibrator.get_data(self.sample_idx,
-                                                                                               slope=slope_type)
+            raw_sample, drift_value, sample_data, empty_data, slope = self.calibrator.get_data(self.sample_idx, slope=slope_type, limits=limit)
         except ValueError as e:
-            _msg = QtWidgets.QMessageBox.warning(self, 'No rate found', e.args[0])
+            _msg = QtWidgets.QMessageBox.warning(self, f'Data collection with error', e.args[0])
             return
 
         self.calibrator.ref_list = []
@@ -194,8 +215,14 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
 
     @QtCore.pyqtSlot(QtWidgets.QAbstractButton, name='on_buttonGroup_buttonClicked')
     @QtCore.pyqtSlot(int, name='on_cp_checkBox_stateChanged')
+    @QtCore.pyqtSlot(str, name='on_limit1_lineedit_textChanged')
+    @QtCore.pyqtSlot(str, name='on_limit2_lineedit_textChanged')
     def update_plots(self, _=None):
-        sample_data, raw_sample, empty_data, drift_value, slope, calib_x, calib_y, regions = self.get_data()
+        res = self.get_data()
+        if res is None:
+            return
+
+        sample_data, raw_sample, empty_data, drift_value, slope, calib_x, calib_y, regions = res
 
         self.raw_sample.setData(x=raw_sample[0], y=raw_sample[1])
         self.drift_sample.setData(x=drift_value[0], y=drift_value[1])
@@ -203,6 +230,8 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
 
         if empty_data is not None:
             self.empty_sample.setData(x=empty_data[0], y=empty_data[1])
+        else:
+            self.empty_sample.setData(x=[], y=[])
 
         self.calib_graph.clear()
 
@@ -235,11 +264,17 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
         except TypeError:
             return
 
+        if self.cp_checkBox.isChecked() and self.references:
+            y_label = 'cp'
+        else:
+            y_label = 'q'
+
         rate, mode = self.current_run
-        new_val = Points(sample_data[0], sample_data[1], value=rate, name=f'{self.fname.stem} {rate} ({mode})')
+        new_val = DSC(sample_data[0], sample_data[1], value=rate, name=f'{self.fname.stem} {rate}K-min ({mode}, {y_label})')
 
         if filesave:
-            new_val.savetxt(self.fname.with_name(f'{self.fname.stem} {rate}K-min {mode}.dat'.replace(' ', '_')))
+            new_val.savetxt(self.fname.with_name(f'{self.fname.stem}_{rate}K-min_{y_label}{mode}.dat'.replace(' ', '_')))
+            close_after = False
         else:
             self.data_read.emit([new_val])
 
@@ -250,7 +285,7 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
     def button_clicked(self, bttn: QtWidgets.QAbstractButton):
         bttn_value = self.buttonBox.standardButton(bttn)
         if bttn_value in (self.buttonBox.Ok, self.buttonBox.Apply, self.buttonBox.Save):
-            self.export_data(filesave=bttn_value==self.buttonBox.Save, close_after=bttn_value==self.buttonBox.Ok)
+            self.export_data(filesave=bttn_value == self.buttonBox.Save, close_after=bttn_value == self.buttonBox.Ok)
         else:
             super().close()
 

src/gui_qt/io/exporters.py

@@ -28,14 +28,19 @@ class GraceExporter:
             new_g.set_log(x=self.__opts['log'][0], y=self.__opts['log'][1])
 
             new_g.set_onoff('legend', self.__opts['legend'])
-            new_g.set_property(**{'title': f'"{convert(self.__opts["labels"][2], old="html", new="agr")}"',
-                                  'legend loctype': 'view',
-                                  'legend': ', '.join(str(i) for i in new_g.world_to_view(self.__opts['legend_pos']))})
+            new_g.set_property(**{
+                'title': f'"{convert(self.__opts["labels"][2], old="html", new="agr")}"',
+                'legend loctype': 'view',
+                'legend': ', '.join(str(i) for i in new_g.world_to_view(self.__opts['legend_pos']))
+            })
 
             for i, ax in enumerate('xy'):
-                new_g.set_axis_property(ax, **{'label': f'"{convert(self.__opts["labels"][i], old="html", new="agr")}"',
-                                               'tick major': self.__opts['ticks'][i][0],
-                                               'tick minor ticks': self.__opts['ticks'][i][1],})
+                new_g.set_axis_property(ax, **{
+                    'label': f'"{convert(self.__opts["labels"][i], old="html", new="agr")}"',
+                    'tick major': self.__opts['ticks'][i][0],
+                    'tick minor ticks': self.__opts['ticks'][i][1],
+                    'invert': 'on' if self.__opts['invert'][i] else 'off',
+                })
                 new_g.set_axis_onoff(ax, 'tick major grid', self.__opts['grid'])
             g_idx = new_g.idx
         else:
@@ -55,12 +60,17 @@ class GraceExporter:
                     break
 
             if c_num == -1:
-                c_num = max(colors.keys())
-                colors[c_num + 1] = (f'color{c_num + 1}', sc)
-                new_colors.append((c_num + 1, f'color{c_num + 1}', sc))
+                c_num = max(colors.keys())+1
+                colors[c_num] = (f'color{c_num}', 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})
+            new_s.set_symbol(**{
+                'symbol': item['symbol'].value,
+                'size': item['symbolsize'] / 10.,
+                'color': c_num,
+                'fill color': c_num,
+                'fill pattern': 1
+            })
             new_s.set_onoff('errorbar', self.__opts['plots'][2])
 
             lc = item['linecolor']
@@ -74,12 +84,17 @@ class GraceExporter:
                 colors[c_num + 1] = ()
                 new_colors.append((c_num, f'color{c_num + 1}', sc))
 
-            new_s.set_line(**{'color': c_num, 'linewidth': item['linewidth'],
-                              'linestyle': item['linestyle'].to_agr()})
+            new_s.set_line(**{
+                'color': c_num,
+                'linewidth': item['linewidth'],
+                'linestyle': item['linestyle'].to_agr()
+            })
 
             if plot_label:
-                new_s.set_property(comment=f'"{item["name"]}"',
-                                   legend=f'"{convert(item["name"], old="tex", new="agr")}"')
+                new_s.set_property(
+                    comment=f'"{item["name"]}"',
+                    legend=f'"{convert(item["name"], old="tex", new="agr")}"'
+                )
             else:
                 new_s.set_property(comment=f'"{item["name"]}"')
 

src/gui_qt/io/fcbatchreader.py

@@ -1,3 +1,5 @@
+from __future__ import annotations
+
 import pathlib
 
 from nmreval.io.fcbatchreader import FCReader
@@ -20,51 +22,73 @@ class QFCReader(QtWidgets.QDialog, Ui_FCEval_dialog):
         self.start_lineedit.setValidator(QtGui.QDoubleValidator())
         self.stop_lineedit.setValidator(QtGui.QDoubleValidator())
 
+        self.graph_checkbox.stateChanged.connect(
+            lambda x: self.graph_comboBox.setEnabled(x == QtCore.Qt.CheckState.Unchecked)
+        )
+
         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.KeyPress:
-            if evt.key() == QtCore.Qt.Key_Delete:
+        if evt.type() == QtCore.QEvent.Type.KeyPress:
+            if evt.key() == QtCore.Qt.Key.Key_Delete:
                 self.listWidget.takeItem(self.listWidget.currentRow())
                 return True
 
         return super().eventFilter(src, evt)
 
+    def add_graphs(self, graphs: list[tuple[str, str]]):
+        for gid, graph_name in graphs:
+            self.graph_comboBox.addItem(graph_name, gid)
+
     @QtCore.pyqtSlot(int, name='on_region_checkBox_stateChanged')
     def use_region(self, state: int):
-        self.start_lineedit.setEnabled(state == QtCore.Qt.Checked)
-        self.stop_lineedit.setEnabled(state == QtCore.Qt.Checked)
+        self.start_lineedit.setEnabled(state == QtCore.Qt.CheckState.Checked)
+        self.stop_lineedit.setEnabled(state == QtCore.Qt.CheckState.Checked)
 
     @QtCore.pyqtSlot(name='on_file_pushbutton_clicked')
     @QtCore.pyqtSlot(name='on_dir_pushbutton_clicked')
     def get_input(self):
         if self.sender() == self.file_pushbutton:
-            infiles, _ = QtWidgets.QFileDialog.getOpenFileNames(caption='Select HDF files',
-                                                                directory=str(self.path),
-                                                                filter='HDF files (*.h5)')
-            if infiles:
-                self.listWidget.addItems(infiles)
-                self.label.setText(str(pathlib.Path(infiles[-1]).parent))
-        else:
-            infiles = QtWidgets.QFileDialog.getExistingDirectory(caption='Select input directory',
-                                                                 directory=str(self.path),
-                                                                 options=QtWidgets.QFileDialog.ShowDirsOnly)
+            infiles, _ = QtWidgets.QFileDialog.getOpenFileNames(
+                caption='Select HDF files',
+                directory=str(self.path),
+                filter='HDF files (*.h5)',
+            )
 
-            if infiles:
-                self.listWidget.addItem(infiles)
-                self.label.setText(str(pathlib.Path(infiles).parent))
+        else:
+            infiles = QtWidgets.QFileDialog.getExistingDirectory(
+                caption='Select input directory',
+                directory=str(self.path),
+                options=QtWidgets.QFileDialog.ShowDirsOnly,
+            )
+            infiles = [infiles] if infiles else infiles
+
+        if infiles:
+            self.listWidget.addItems(infiles)
+            self.path = pathlib.Path(infiles[-1]).parent
+            self.label.setText(str(self.path))
 
     @QtCore.pyqtSlot(name='on_savebutton_clicked')
     def save_path(self):
-        outfile = QtWidgets.QFileDialog.getExistingDirectory(self, caption='Select directory',
-                                                             directory=self.label.text(),
-                                                             options=QtWidgets.QFileDialog.ShowDirsOnly)
+        outfile = QtWidgets.QFileDialog.getExistingDirectory(
+            self,
+            caption='Select directory',
+            directory=self.label.text(),
+            options=QtWidgets.QFileDialog.ShowDirsOnly,
+        )
         if outfile:
             self.label.setText(outfile)
 
     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)
@@ -72,15 +96,15 @@ class QFCReader(QtWidgets.QDialog, Ui_FCEval_dialog):
         self.close()
 
     def read(self, items):
-        region = (None, None)
+        region = None
         if self.region_box.isChecked():
             start = None
             if self.start_lineedit.text():
-                start = float(self.start_lineedit.text())
+                start = float(self.start_lineedit.text())*1e-6
 
             stop = None
             if self.stop_lineedit.text():
-                stop = float(self.stop_lineedit.text())
+                stop = float(self.stop_lineedit.text())*1e-6
             region = (start, stop)
 
         fc_eval = FCReader(items)
@@ -99,9 +123,10 @@ 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 self.graph_checkbox.isChecked():
-            grp = self.graph_comboBox.currentData(QtCore.Qt.UserRole)
+        if not self.graph_checkbox.isChecked():
+            grp = self.graph_comboBox.currentData(QtCore.Qt.ItemDataRole.UserRole)
 
         self.data_read.emit(ret_vals, grp)

src/gui_qt/io/filereaders.py

@@ -3,7 +3,7 @@ from __future__ import annotations
 from pathlib import Path
 import struct
 
-from ..Qt import QtCore
+from ..Qt import QtCore, QtWidgets
 from .asciireader import QAsciiReader
 from .hdfreader import QHdfViewer
 from .bdsreader import QBDSReader
@@ -26,8 +26,12 @@ class QFileReader(QtCore.QObject):
         self.reader = {}
 
         for ext, reader in [
-            ('txt', QAsciiReader), ('dsc', QDSCReader), ('agr', QGraceReader),
-            ('bds', QBDSReader), ('hdf', QHdfViewer),  ('nmr', QNMRReader)
+            ('txt', QAsciiReader),
+            ('dsc', QDSCReader),
+            ('agr', QGraceReader),
+            ('bds', QBDSReader),
+            ('hdf', QHdfViewer),
+            ('nmr', QNMRReader),
         ]:
             self.register(ext, reader)
 
@@ -47,6 +51,7 @@ class QFileReader(QtCore.QObject):
         if not isinstance(fname, list):
             fname = [fname]
 
+        status = QtWidgets.QDialog.Accepted
         for f in fname:
             f = Path(f)
             dtype = self.guess_type(f)
@@ -57,7 +62,10 @@ class QFileReader(QtCore.QObject):
 
             try:
                 # If QAsciiReader.skip = True it accepts automatically and returns None
-                r(f).exec()
+                if status == QtWidgets.QDialog.DialogCode.Rejected and isinstance(r, QAsciiReader) and self.reader['txt'].skip:
+                    break
+                status = r(f).exec()
+
             except AttributeError:
                 pass
 

src/gui_qt/io/gracereader.py

@@ -1,7 +1,10 @@
+import numpy as np
+
 from nmreval.lib.lines import LineStyle
 from nmreval.lib.symbols import SymbolStyle
 from nmreval.data.points import Points
 from nmreval.io.graceeditor import GraceEditor
+from nmreval.utils.text import convert
 
 from ..Qt import QtCore, QtWidgets, QtGui
 from .._py.gracereader import Ui_Dialog
@@ -53,8 +56,12 @@ class QGraceReader(QtWidgets.QDialog, Ui_Dialog):
                 if ds is None:
                     continue
 
-                item_2 = QtWidgets.QTreeWidgetItem([f'Set {gset.idx} (Label:  {gset.get_property("legend")}, '
+                legend = gset.get_property('legend')
+                legend_str = convert(legend, old='agr', new='str') if legend is not None else ''
+
+                item_2 = QtWidgets.QTreeWidgetItem([f'Set {gset.idx} (Label:  {legend_str}, '
                                                     f'shape: {ds.shape})'])
+
                 item_2.setCheckState(0, QtCore.Qt.Checked)
                 item_2.setData(0, QtCore.Qt.UserRole, (graphs.idx, gset.idx))
                 item.addChild(item_2)
@@ -87,9 +94,14 @@ 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.graphs[key[0]].sets[key[1]]['legend'].replace('"', '')
+            label = self._reader.get_property(*key, 'legend')
+            if label is None:
+                label = ''
+            else:
+                label = label.replace('"', '')
+            label = convert(label, old='agr', new='str')
             sd = s.data
+            sd = np.atleast_2d(sd)
             if s.type == 'xydy':
                 data.append(Points(x=sd[:, 0], y=sd[:, 1], y_err=sd[:, 2], name=label))
             else:

src/gui_qt/lib/__init__.py

@@ -1,80 +1 @@
-import sys
-
-if sys.version_info < (3, 7):
-    HAS_IMPORTLIB_RESOURCE = False
-    from pkg_resources import resource_filename
-else:
-    HAS_IMPORTLIB_RESOURCE = True
-    from importlib.resources import path
-
-from ..Qt import QtGui, QtWidgets
-
-
-# def get_path_importlib(package, resource):
-#     return path(package, resource)
-#
-#
-# def _get_path_pkg(package, resource):
-#     return resource_filename(package, resource)
-#
-#
-# if HAS_IMPORTLIB_RESOURCE:
-#     get_path = get_path_importlib
-# else:
-#     get_path = _get_path_pkg
-
-
-def make_action_icons(widget):
-    global HAS_IMPORTLIB_RESOURCE
-    icon_type = QtWidgets.QApplication.instance().theme
-    from json import loads
-
-    if HAS_IMPORTLIB_RESOURCE:
-        with path('resources.icons', 'icons.json') as fp:
-            with fp.open('r') as f:
-                icon_list = loads(f.read())
-                
-        for ac, img in icon_list[widget.objectName()].items():
-            dirname = 'resources.icons.%s_light' % icon_type
-            with path(dirname, img+'.png') as imgpath:
-                icon = QtGui.QIcon()
-                icon.addPixmap(QtGui.QPixmap(str(imgpath)), QtGui.QIcon.Normal, QtGui.QIcon.Off)
-                getattr(widget, ac).setIcon(icon)
-
-    else:
-        with open(resource_filename('resources.icons', 'icons.json'), 'r') as f:
-            icon_list = loads(f.read())
-
-        for ac, img in icon_list[widget.objectName()].items():
-            dirname = 'resources.icons.%s_light' % icon_type
-            imgpath = resource_filename(dirname, img+'.png')
-            icon = QtGui.QIcon()
-            icon.addPixmap(QtGui.QPixmap(str(imgpath)), QtGui.QIcon.Normal, QtGui.QIcon.Off)
-            getattr(widget, ac).setIcon(icon)
-
-
-def get_icon(icon_name):
-    try:
-        icon_type = QtWidgets.QApplication.instance().theme
-    except AttributeError:
-        icon_type = 'normal'
-
-    global HAS_IMPORTLIB_RESOURCE
-
-    if icon_name != 'logo':
-        dirname = f'resources.icons.{icon_type}_light'
-    else:
-        dirname = 'resources.icons'
-
-    if HAS_IMPORTLIB_RESOURCE:
-        with path(dirname, icon_name+'.png') as imgpath:
-            icon = QtGui.QIcon()
-            icon.addPixmap(QtGui.QPixmap(str(imgpath)), QtGui.QIcon.Normal, QtGui.QIcon.Off)
-
-            return icon
-    else:
-        imgpath = resource_filename(dirname, icon_name+'.png')
-        icon = QtGui.QIcon()
-        icon.addPixmap(QtGui.QPixmap(imgpath), QtGui.QIcon.Normal, QtGui.QIcon.Off)
-
-        return icon
+from .enums import Relations

src/gui_qt/lib/backup.py

@@ -0,0 +1,207 @@
+import os
+import sqlite3
+from datetime import datetime
+from pathlib import Path
+
+from nmreval.configs import config_paths
+from ..Qt import QtCore, QtWidgets
+
+DB_FILE = '/tmp/nmreval.db'
+
+
+class BackupManager(QtCore.QObject):
+    def __init__(self):
+        super().__init__()
+        self.create_table()
+        self._pid = None
+
+    def create_table(self):
+        con = sqlite3.connect(DB_FILE)
+        con.execute(
+            "CREATE TABLE IF NOT EXISTS sessions "
+            "(pid INTEGER NOT NULL, backup_file TEXT NOT NULL, last_save TEXT);"
+        )
+
+    def create_entry(self, pid: int):
+        backup_path = config_paths() / f'autosave_{datetime.now().strftime("%Y-%m-%d_%H%M%S")}_{pid}.nmr'
+
+        con = sqlite3.connect(DB_FILE)
+        con.execute('INSERT INTO sessions VALUES(?, ?, ?);',
+                    (pid, str(backup_path), None))
+        con.commit()
+        con.close()
+        self._pid = pid
+
+        return backup_path
+
+    def update_last_save(self):
+        con = sqlite3.connect(DB_FILE)
+        con.execute(
+            'UPDATE sessions SET last_save = ? WHERE pid = ?',
+            (datetime.now().strftime("%Y-%m-%d %H:%M:%S"), self._pid)
+        )
+        con.commit()
+        con.close()
+
+    def search_unsaved(self):
+        con = sqlite3.connect(DB_FILE)
+        cursor = con.cursor()
+        res = cursor.execute('SELECT sessions.* FROM sessions;')
+        con.commit()
+        data = res.fetchall()
+        con.close()
+
+        missing_processes = []
+
+        for pid, fname, save_date in data:
+            try:
+                os.kill(pid, 0)
+            except ProcessLookupError:
+                if Path(fname).exists():
+                    missing_processes.append((pid, fname, save_date))
+                else:
+                    # remove entries without valid file
+                    self.remove_row(pid)
+
+        if missing_processes:
+            msg = QLonelyBackupWindow()
+            msg.add_files(missing_processes)
+            msg.exec()
+            toberead = msg.recover
+
+            for pid in toberead[0]:
+                self.remove_file(pid)
+
+            for pid in toberead[1]:
+                self.remove_row(pid)
+
+            return list(toberead[1].values())
+
+        return []
+
+    def remove_row(self, pid):
+        con = sqlite3.connect(DB_FILE)
+        con.execute('DELETE FROM sessions WHERE pid = ?', (pid,))
+        con.commit()
+        con.close()
+
+    def remove_file(self, pid: int = None):
+        if pid is None:
+            pid = self._pid
+
+        con = sqlite3.connect(DB_FILE)
+        cursor = con.cursor()
+
+        # remove backup file
+        res = cursor.execute('SELECT sessions.backup_file FROM sessions WHERE pid = ?', (pid,))
+        con.commit()
+
+        fname = Path(res.fetchone()[0])
+        con.close()
+
+        fname.unlink(missing_ok=True)
+
+        # because autosave backups in a *.nmr.0 file and then moves it to *.nmr we look also for this one.
+        fname.with_suffix('.nmr.0').unlink(missing_ok=True)
+
+        # after removal of file also remove entry
+        self.remove_row(pid)
+
+    def delete_db_if_empty(self):
+        con = sqlite3.connect(DB_FILE)
+        cursor = con.cursor()
+        res = cursor.execute('SELECT COUNT(sessions.pid) FROM sessions GROUP BY sessions.pid;')
+        con.commit()
+
+        remaining_processes = res.fetchone()
+        con.close()
+        if remaining_processes is None:
+            Path(DB_FILE).unlink()
+
+    def close(self):
+        self.remove_file()
+        self.delete_db_if_empty()
+
+
+class QLonelyBackupWindow(QtWidgets.QDialog):
+    def __init__(self, parent=None):
+        super().__init__(parent=parent)
+        self.recover = [[], {}]    # list of pid to delete, dict of files to read {pid: file}
+
+        self.setWindowTitle('Adopt a file!')
+        self.resize(720, 320)
+
+        layout = QtWidgets.QVBoxLayout(self)
+        self.label = QtWidgets.QLabel(self)
+        self.label.setText('Abandoned backup file(s) looking for a loving home!\n'
+                           '(Files will all be loaded to same instance)')
+        layout.addWidget(self.label)
+
+        self.table = QtWidgets.QTableWidget(self)
+        self.table.setColumnCount(4)
+        self.table.setHorizontalHeaderLabels(['File name', 'Last saved', 'File size', 'Action'])
+        self.table.setGridStyle(QtCore.Qt.PenStyle.DashLine)
+        # self.table.horizontalHeader().setStretchLastSection(True)
+        self.table.verticalHeader().setVisible(False)
+        self.table.horizontalHeader().setSectionResizeMode(0, QtWidgets.QHeaderView.Stretch)
+        layout.addWidget(self.table)
+
+        self.buttons = QtWidgets.QDialogButtonBox(self)
+        self.buttons.setOrientation(QtCore.Qt.Orientation.Horizontal)
+        self.buttons.setStandardButtons(QtWidgets.QDialogButtonBox.Ok)
+        layout.addWidget(self.buttons)
+
+        self.buttons.accepted.connect(self.accept)
+
+    def add_files(self, entries):
+        self.table.setRowCount(len(entries))
+        for i, (pid, path, date) in enumerate(entries):
+            path = Path(path)
+            item1 = QtWidgets.QTableWidgetItem(path.name)
+            item1.setFlags(QtCore.Qt.ItemFlag.ItemIsEnabled)
+            item1.setData(QtCore.Qt.ItemDataRole.UserRole, pid)
+            item1.setData(QtCore.Qt.ItemDataRole.UserRole+1, path)
+            self.table.setItem(i, 0, item1)
+
+            item2 = QtWidgets.QTableWidgetItem(date)
+            item2.setFlags(QtCore.Qt.ItemFlag.ItemIsEnabled)
+            self.table.setItem(i, 1, item2)
+
+            size = path.stat().st_size
+            size_cnt = 0
+            while size > 1024:
+                # make file size human-readable
+                size /= 1024
+                size_cnt += 1
+                if size_cnt == 5:
+                    break
+
+            byte = ['bytes', 'kB', 'MiB', 'GiB', 'TiB', 'PiB'][size_cnt]
+
+            item3 = QtWidgets.QTableWidgetItem(f'{size:.2f} {byte}')
+            item3.setFlags(QtCore.Qt.ItemFlag.ItemIsEnabled)
+            self.table.setItem(i, 2, item3)
+
+            cw = QtWidgets.QComboBox(self)
+            cw.addItems(['Load', 'Delete', 'Keep for later'])
+            self.table.setCellWidget(i, 3, cw)
+
+        self.table.resizeColumnsToContents()
+
+    def accept(self):
+        for i in range(self.table.rowCount()):
+            decision = self.table.cellWidget(i, 3).currentIndex()
+            item = self.table.item(i, 0)
+            pid = item.data(QtCore.Qt.ItemDataRole.UserRole)
+            if decision == 0:
+                # load file
+                self.recover[1][pid] = item.data(QtCore.Qt.ItemDataRole.UserRole+1)
+            elif decision == 1:
+                # delete
+                self.recover[0].append(pid)
+            else:
+                # do nothing
+                pass
+
+        super().accept()
+

src/gui_qt/lib/codeeditor.py

@@ -1,5 +1,6 @@
 # CodeEditor based on QT example, Python syntax highlighter found on Python site
-
+import typing
+from ast import parse
 
 from ..Qt import QtGui, QtCore, QtWidgets
 
@@ -71,7 +72,8 @@ class PythonHighlighter(QtGui.QSyntaxHighlighter):
             (r'\bdef\b\s*(\w+)', 1, STYLES['defclass']),
             # 'class' followed by an identifier
             (r'\bclass\b\s*(\w+)', 1, STYLES['defclass']),
-            # @ followed by a word
+
+            # decorator @ followed by a word
             (r'\s*@(\w+)\s*', 0, STYLES['property']),
 
             # Numeric literals
@@ -79,7 +81,6 @@ class PythonHighlighter(QtGui.QSyntaxHighlighter):
             (r'\b[+-]?0[xX][\dA-Fa-f]+[lL]?\b', 0, STYLES['numbers']),
             (r'\b[+-]?\d+(?:\.\d+)?(?:[eE][+-]?\d+)?\b', 0, STYLES['numbers']),
 
-
             # Double-quoted string, possibly containing escape sequences
             (r'[rf]?"[^"\\]*(\\.[^"\\]*)*"', 0, STYLES['string']),
             # Single-quoted string, possibly containing escape sequences
@@ -237,7 +238,7 @@ class CodeEditor(QtWidgets.QPlainTextEdit):
             if block.isVisible() and (bottom >= evt.rect().top()):
                 number = str(block_number + 1)
                 painter.setPen(QtCore.Qt.black)
-                painter.drawText(0, top, self.current_linenumber.width() - 3, height,
+                painter.drawText(0, int(top), self.current_linenumber.width() - 3, height,
                                  QtCore.Qt.AlignRight, number)
 
             block = block.next()
@@ -260,3 +261,49 @@ class CodeEditor(QtWidgets.QPlainTextEdit):
             extra_selections.append(selection)
 
         self.setExtraSelections(extra_selections)
+
+
+class EditorWidget(QtWidgets.QWidget):
+    def __init__(self, parent=None):
+        super().__init__(parent=parent)
+
+        layout = QtWidgets.QVBoxLayout()
+        layout.setContentsMargins(0, 0, 0, 0)
+
+        self.editor = CodeEditor(self)
+        layout.addWidget(self.editor)
+
+        self.error_label = QtWidgets.QLabel(self)
+
+        font = QtGui.QFont()
+        font.setBold(True)
+        font.setWeight(75)
+        self.error_label.setFont(font)
+
+        self.error_label.setVisible(False)
+
+        layout.addWidget(self.error_label)
+
+        self.setLayout(layout)
+
+        for attr in ['appendPlainText', 'toPlainText', 'insertPlainText', 'setPlainText']:
+            setattr(self, attr, getattr(self.editor, attr))
+
+        self.editor.textChanged.connect(self._check_syntax)
+
+    def _check_syntax(self) -> (int, tuple[typing.Any]):
+        is_valid = True
+
+        # Compile into an AST and check for syntax errors.
+        try:
+            _ = parse(self.toPlainText(), filename='<string>')
+
+        except SyntaxError as e:
+            self.error_label.setText(f'Syntax error in line {e.lineno}: {e.args[0]}')
+            is_valid = False
+
+        except Exception as e:
+            self.error_label.setText(f'Unexpected error: {e.args[0]}')
+            is_valid = False
+
+        self.error_label.setVisible(not is_valid)

src/gui_qt/lib/delegates.py

@@ -30,7 +30,7 @@ class PropertyDelegate(QtWidgets.QStyledItemDelegate):
 
                 rect = options.rect
                 rect.adjust(5, 0, -5, 0)
-                mid = (rect.bottom()+rect.top()) / 2
+                mid = int((rect.bottom()+rect.top()) / 2)
                 painter.drawLine(rect.left(), mid, rect.right(), mid)
                 painter.restore()
 
@@ -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/enums.py

@@ -0,0 +1,8 @@
+from enum import IntEnum, auto
+
+
+class Relations(IntEnum):
+    isFitOf = auto()
+    hasFit = auto()
+    isFitPartOf = auto()
+    hasFitPart = auto()

src/gui_qt/lib/forms.py

@@ -1,3 +1,5 @@
+from typing import Any
+
 from numpy import inf
 
 from nmreval.utils.text import convert
@@ -50,19 +52,24 @@ class QDelayWidget(QtWidgets.QWidget):
 
 class LineEdit(QtWidgets.QLineEdit):
     values_requested = QtCore.pyqtSignal()
+    replace_single_values = QtCore.pyqtSignal()
 
     def __init__(self, parent=None):
         super().__init__(parent=parent)
 
     def contextMenuEvent(self, evt):
         menu = self.createStandardContextMenu()
-        request_action = menu.addAction('Use value of sets')
+        request_action = menu.addAction('Use numeric value of sets')
+        set_value_action = menu.addAction('Replace single set values')
 
         action = menu.exec(evt.globalPos())
 
         if action == request_action:
             self.values_requested.emit()
 
+        elif action == set_value_action:
+            self.replace_single_values.emit()
+
 
 class LineEditPost(QtWidgets.QLineEdit):
     values_requested = QtCore.pyqtSignal()
@@ -404,3 +411,21 @@ class ElideComboBox(QtWidgets.QComboBox):
 
         opt.currentText = painter.fontMetrics().elidedText(opt.currentText, QtCore.Qt.ElideRight, rect.width())
         painter.drawControl(QtWidgets.QStyle.CE_ComboBoxLabel, opt)
+
+
+class CheckCombobox(QtWidgets.QComboBox):
+
+    def addItem(self, text: str, userData: Any=None) -> None:
+        super().addItem(text, userData=userData)
+
+        item = self.model().item(self.count()-1)
+        item.setFlags(QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsUserCheckable)
+        item.setCheckState(QtCore.Qt.Checked)
+
+    def addItems(self, text):
+        for text_i in text:
+            self.addItem(text_i)
+
+    def isChecked(self, idx: int) -> bool:
+        return bool(self.model().item(idx).checkState())
+

src/gui_qt/lib/graph_items.py

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

src/gui_qt/lib/iconloading.py

@@ -0,0 +1,66 @@
+import sys
+
+if sys.version_info < (3, 7):
+    HAS_IMPORTLIB_RESOURCE = False
+    from pkg_resources import resource_filename
+else:
+    HAS_IMPORTLIB_RESOURCE = True
+    from importlib.resources import path
+
+from ..Qt import QtGui, QtWidgets
+
+
+def make_action_icons(widget):
+    global HAS_IMPORTLIB_RESOURCE
+    icon_type = QtWidgets.QApplication.instance().theme
+    from json import loads
+
+    if HAS_IMPORTLIB_RESOURCE:
+        with path('resources.icons', 'icons.json') as fp:
+            with fp.open('r') as f:
+                icon_list = loads(f.read())
+
+        for ac, img in icon_list[widget.objectName()].items():
+            dirname = 'resources.icons.%s_light' % icon_type
+            with path(dirname, img+'.png') as imgpath:
+                icon = QtGui.QIcon()
+                icon.addPixmap(QtGui.QPixmap(str(imgpath)), QtGui.QIcon.Normal, QtGui.QIcon.Off)
+                getattr(widget, ac).setIcon(icon)
+
+    else:
+        with open(resource_filename('resources.icons', 'icons.json'), 'r') as f:
+            icon_list = loads(f.read())
+
+        for ac, img in icon_list[widget.objectName()].items():
+            dirname = 'resources.icons.%s_light' % icon_type
+            imgpath = resource_filename(dirname, img+'.png')
+            icon = QtGui.QIcon()
+            icon.addPixmap(QtGui.QPixmap(str(imgpath)), QtGui.QIcon.Normal, QtGui.QIcon.Off)
+            getattr(widget, ac).setIcon(icon)
+
+
+def get_icon(icon_name):
+    try:
+        icon_type = QtWidgets.QApplication.instance().theme
+    except AttributeError:
+        icon_type = 'normal'
+
+    global HAS_IMPORTLIB_RESOURCE
+
+    if icon_name != 'logo':
+        dirname = f'resources.icons.{icon_type}_light'
+    else:
+        dirname = 'resources.icons'
+
+    if HAS_IMPORTLIB_RESOURCE:
+        with path(dirname, icon_name+'.png') as imgpath:
+            icon = QtGui.QIcon()
+            icon.addPixmap(QtGui.QPixmap(str(imgpath)), QtGui.QIcon.Normal, QtGui.QIcon.Off)
+
+            return icon
+    else:
+        imgpath = resource_filename(dirname, icon_name+'.png')
+        icon = QtGui.QIcon()
+        icon.addPixmap(QtGui.QPixmap(imgpath), QtGui.QIcon.Normal, QtGui.QIcon.Off)
+
+        return icon

src/gui_qt/lib/listwidget.py

@@ -0,0 +1,20 @@
+from ..Qt import QtWidgets, QtGui, QtCore
+
+
+class QListWidgetSelect(QtWidgets.QListWidget):
+    """
+    Extension of QListWidget to change the check state of all selected QListWidgetItems with space key
+    """
+
+    def __init__(self, parent=None):
+        super().__init__(parent=parent)
+
+    def keyPressEvent(self, evt: QtGui.QKeyEvent):
+        if evt.key() == QtCore.Qt.Key.Key_Space:
+            for idx in self.selectedIndexes():
+                item = self.itemFromIndex(idx)
+                cs = item.checkState()
+                item.setCheckState(QtCore.Qt.CheckState.Unchecked if cs == QtCore.Qt.CheckState.Checked
+                                   else QtCore.Qt.CheckState.Checked)
+        else:
+            super().keyPressEvent(evt)

src/gui_qt/lib/logger.py

@@ -1,17 +1,21 @@
-import sys
+import logging
 from pathlib import Path
 
+from PyQt5 import QtWidgets
+
 from .codeeditor import _make_textformats
 from ..Qt import QtWidgets, QtCore, QtGui
 from nmreval.configs import config_paths
 
 
-STYLES = {'INFO': _make_textformats('black'),
-          'WARNING': _make_textformats('blue'),
-          'ERROR': _make_textformats('red', 'bold'),
-          'DEBUG': _make_textformats('black', 'italic'),
-          'file': _make_textformats('red', 'italic'),
-          'PyError': _make_textformats('red', 'bold-italic')}
+STYLES = {
+    'INFO': _make_textformats('black'),
+    'WARNING': _make_textformats('blue'),
+    'ERROR': _make_textformats('red', 'bold'),
+    'DEBUG': _make_textformats('black', 'italic'),
+    'file': _make_textformats('red', 'italic'),
+    'PyError': _make_textformats('red', 'bold-italic'),
+}
 
 
 class LogHighlighter(QtGui.QSyntaxHighlighter):
@@ -112,3 +116,28 @@ class QLog(QtWidgets.QDialog):
 
         for lines in text[-100:]:
             self.plainTextEdit.appendPlainText(lines[:-1])
+
+
+class ConsoleDock(QtWidgets.QDockWidget):
+    def __init__(self, parent=None):
+        super().__init__(parent=parent)
+
+        self.code = QtWidgets.QPlainTextEdit(parent)
+        self.code.highlight = LogHighlighter(self.code.document())
+        self.code.setReadOnly(True)
+        self.code.setMaximumBlockCount(50)
+        self.setWidget(self.code)
+
+
+class QTextHandler(logging.Handler):
+    def __init__(self, parent):
+        super().__init__()
+
+        self.console = ConsoleDock(parent)
+        self.setFormatter(logging.Formatter('%(asctime)s - %(levelname)s - %(message)s'))
+        self.setLevel(logging.WARNING)
+
+    def emit(self, record):
+        msg = self.format(record)
+        self.console.code.appendPlainText(msg)
+        self.console.show()

src/gui_qt/lib/mdiarea.py

@@ -0,0 +1,57 @@
+from __future__ import annotations
+
+from ..Qt import QtWidgets, QtCore
+
+from nmreval.lib.logger import logger
+from ..graphs.graphwindow import QGraphWindow
+
+
+class MdiAreaTile(QtWidgets.QMdiArea):
+    newData = QtCore.pyqtSignal(list)
+
+    def __init__(self, parent=None):
+        super().__init__(parent=parent)
+        self.setAcceptDrops(True)
+
+    def tileSubWindowsVertically(self):
+        window_list = self.subWindowList()
+        rect = QtCore.QRect(0, 0, self.width(), int(self.height() / len(window_list)))
+        pos = QtCore.QPoint(0, 0)
+
+        for win in window_list:
+            win.setGeometry(rect)
+            win.move(pos)
+
+            pos.setY(pos.y() + win.height())
+
+    def tileSubWindowsHorizontally(self):
+        window_list = self.subWindowList()
+        rect = QtCore.QRect(0, 0, int(self.width() / len(window_list)), self.height())
+        pos = QtCore.QPoint(0, 0)
+
+        for win in window_list:
+            win.setGeometry(rect)
+            win.move(pos)
+
+            pos.setX(pos.x() + win.width())
+
+    def addSubWindow(self, widget: QtWidgets.QWidget, flags: QtCore.Qt.WindowFlags = QtCore.Qt.WindowFlags()) -> QtWidgets.QMdiSubWindow | None:
+        subwindow = super().addSubWindow(widget)
+        subwindow.setOption(QtWidgets.QMdiSubWindow.RubberBandMove, True)
+        subwindow.setOption(QtWidgets.QMdiSubWindow.RubberBandResize, True)
+        subwindow.setMinimumHeight(240)
+        subwindow.setMinimumWidth(360)
+
+        return subwindow
+
+    def setActiveSubWidget(self, key: str):
+        for win in self.subWindowList():
+            wdgt = win.widget()
+            if isinstance(wdgt, QGraphWindow) and wdgt.id == key:
+                self.setActiveSubWindow(win)
+                break
+
+    def dropEvent(self, evt):
+        if evt.mimeData().hasUrls():
+            files = [str(url.toLocalFile()) for url in evt.mimeData().urls()]
+            self.newData.emit(files)

src/gui_qt/lib/namespace.py

@@ -21,36 +21,61 @@ class Namespace:
         self.top_levels = {}
 
         if basic:
-            self.add_namespace({'x': (None, 'x values'), 'y': (None, 'x values'), 'y_err': (None, 'y error values'),
-                                'fit': (None, 'dictionary of fit parameter', 'fit["PIKA"]'), 'np': (np, 'numpy module')},
-                               parents=('Basic', 'General'))
+            self.add_namespace(
+                {
+                    'x': (None, 'x values'),
+                    'y': (None, 'x values'),
+                    'y_err': (None, 'y error values'),
+                    'fit': (None, 'dictionary of fit parameter', 'fit["PIKA"]'),
+                    'np': (np, 'numpy module'),
+                 },
+                parents=('Basic', 'General'),
+            )
 
-            self.add_namespace({'sin': (np.sin, 'Sine', 'sin(PIKA)'), 'cos': (np.cos, 'Cosine', 'cos(PIKA)'),
-                                'tan': (np.tan, 'Tangens', 'tan(PIKA)'), 'ln': (np.log, 'Natural Logarithm', 'ln(PIKA)'),
-                                'log': (np.log10, 'Logarithm (base 10)', 'log(PIKA)'),
-                                'exp': (np.exp, 'Exponential', 'exp(PIKA)'), 'sqrt': (np.sqrt, 'Root', 'sqrt(PIKA)'),
-                                'lin_range': (np.linspace, 'N evenly spaced over interval [start, stop]',
-                                              'lin_range(start, stop, N)'),
-                                'log_range': (np.geomspace, 'N evenly spaced (log-scale) over interval [start, stop]',
-                                              'lin_range(start, stop, N)')},
-                               parents=('Basic', 'Functions'))
-            
-            self.add_namespace({'max': (np.max, 'Maximum value', 'max(PIKA)'),
-                                'min': (np.min, 'Minimum value', 'min(PIKA)'),
-                                'argmax': (np.argmax, 'Index of maximum value', 'argmax(PIKA)'),
-                                'argmin': (np.argmax, 'Index of minimum value', 'argmin(PIKA)')},
-                               parents=('Basic', 'Values'))
+            self.add_namespace(
+                {
+                    'sin': (np.sin, 'Sine', 'sin(PIKA)'),
+                    'cos': (np.cos, 'Cosine', 'cos(PIKA)'),
+                    'tan': (np.tan, 'Tangens', 'tan(PIKA)'),
+                    'ln': (np.log, 'Natural Logarithm', 'ln(PIKA)'),
+                    'log': (np.log10, 'Logarithm (base 10)', 'log(PIKA)'),
+                    'exp': (np.exp, 'Exponential', 'exp(PIKA)'),
+                    'sqrt': (np.sqrt, 'Root', 'sqrt(PIKA)'),
+                    'lin_range': (np.linspace, 'N evenly spaced over interval [start, stop]', 'lin_range(start, stop, N)'),
+                    'log_range': (np.geomspace, 'N evenly spaced (log-scale) over interval [start, stop]', 'lin_range(start, stop, N)'),
+                },
+                parents=('Basic', 'Functions'))
+
+            self.add_namespace(
+                {
+                    'max': (np.max, 'Maximum value', 'max(PIKA)'),
+                    'min': (np.min, 'Minimum value', 'min(PIKA)'),
+                    'argmax': (np.argmax, 'Index of maximum value', 'argmax(PIKA)'),
+                    'argmin': (np.argmax, 'Index of minimum value', 'argmin(PIKA)'),
+                },
+                parents=('Basic', 'Values')),
 
         if const:
-            self.add_namespace({'e': (constants.e, 'e / As'), 'eps0': (constants.epsilon0, 'epsilon0 / As/Vm'),
-                                'Eu': (constants.Eu,), 'h': (constants.h, 'h / eVs'),
-                                'hbar': (constants.hbar, 'hbar / eVs'), 'kB': (constants.kB, 'kB / eV/K'),
-                                'mu0': (constants.mu0, 'mu0 / Vs/Am'), 'NA': (constants.NA, 'NA / 1/mol'),
-                                'pi': (constants.pi,), 'R': (constants.R, 'R / eV')},
-                               parents=('Constants', 'Maybe useful'))
+            self.add_namespace(
+                {
+                    'e': (constants.e, 'e / As'),
+                    'eps0': (constants.epsilon0, 'epsilon0 / As/Vm'),
+                    'Eu': (constants.Eu,),
+                    'h': (constants.h, 'h / eVs'),
+                    'hbar': (constants.hbar, 'hbar / eVs'),
+                    'kB': (constants.kB, 'kB / eV/K'),
+                    'mu0': (constants.mu0, 'mu0 / Vs/Am'),
+                    'NA': (constants.NA, 'NA / 1/mol'),
+                    'pi': (constants.pi,),
+                    'R': (constants.R, 'R / eV'),
+                },
+                parents=('Constants', 'Maybe useful'),
+            )
 
-            self.add_namespace({f'gamma["{k}"]': (v, k, f'gamma["{k}"]') for k, v in constants.gamma.items()},
-                               parents=('Constants', 'Magnetogyric ratios (in 1/(sT))'))
+            self.add_namespace(
+                {f'gamma["{k}"]': (v, k, f'gamma["{k}"]') for k, v in constants.gamma.items()},
+                parents=('Constants', 'Gyromagnetic ratios (in 1/(sT))')
+            )
 
         if fitfuncs:
             self.make_dict_from_fitmodule(models)
@@ -104,9 +129,18 @@ class Namespace:
         graph = namedtuple('graphs', ['s'])
         sets = namedtuple('sets', ['x', 'y', 'y_err', 'value', 'fit'], defaults=(None,))
 
+        gamma = {}
+
         gs = re.compile(r'g\[(\d+)].s\[(\d+)].(x|y(?:_err)*|value|fit)')
+        gamma_re = re.compile(r'gamma\["(\w+)"\]')
 
         for k, v in self.namespace.items():
+            m = gamma_re.match(k)
+            if m:
+                gamma[m.group(1)] = v[0]
+
+                continue
+
             m = gs.match(k)
             if m:
                 if 'g' not in ret_dic:
@@ -118,7 +152,7 @@ class Namespace:
 
                 gg = ret_dic['g'][int(g_num)]
                 if int(s_num) not in gg.s:
-                    gg.s[int(s_num)] = sets('', '', '', '')
+                    gg.s[int(s_num)] = sets('', '', '', '', {})
 
                 ss = gg.s[int(s_num)]
                 if pos == 'fit':
@@ -130,8 +164,11 @@ class Namespace:
                 else:
                     ret_dic['g'][int(g_num)].s[int(s_num)] = ss._replace(**{pos: v[0]})
 
-            else:
-                ret_dic[k] = v[0]
+                continue
+
+            ret_dic[k] = v[0]
+
+        ret_dic['gamma'] = gamma
 
         return ret_dic
 
@@ -170,7 +207,7 @@ class QNamespaceWidget(QtWidgets.QWidget, Ui_Form):
 
         for entry in subspace:
             key_item = QtWidgets.QTableWidgetItem(entry)
-            key_item.setFlags(QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsEnabled)
+            key_item.setFlags(QtCore.Qt.ItemFlag.ItemIsSelectable | QtCore.Qt.ItemFlag.ItemIsEnabled)
 
             vals = self.namespace.namespace[entry]
 
@@ -185,12 +222,12 @@ class QNamespaceWidget(QtWidgets.QWidget, Ui_Form):
                 display = vals[1]
 
             value_item = QtWidgets.QTableWidgetItem(display)
-            value_item.setFlags(QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsEnabled)
+            value_item.setFlags(QtCore.Qt.ItemFlag.ItemIsSelectable | QtCore.Qt.ItemFlag.ItemIsEnabled)
 
-            key_item.setData(QtCore.Qt.UserRole, alias)
-            key_item.setData(QtCore.Qt.UserRole+1, entry)
-            value_item.setData(QtCore.Qt.UserRole, alias)
-            value_item.setData(QtCore.Qt.UserRole+1, entry)
+            key_item.setData(QtCore.Qt.ItemDataRole.UserRole, alias)
+            key_item.setData(QtCore.Qt.ItemDataRole.UserRole+1, entry)
+            value_item.setData(QtCore.Qt.ItemDataRole.UserRole, alias)
+            value_item.setData(QtCore.Qt.ItemDataRole.UserRole+1, entry)
 
             row = self.namespace_table.rowCount()
             self.namespace_table.setRowCount(row+1)
@@ -212,5 +249,5 @@ class QNamespaceWidget(QtWidgets.QWidget, Ui_Form):
 
     @QtCore.pyqtSlot(QtWidgets.QTableWidgetItem, name='on_namespace_table_itemDoubleClicked')
     def item_selected(self, item: QtWidgets.QTableWidgetItem):
-        self.selected.emit(item.data(QtCore.Qt.UserRole))
-        self.sendKey.emit(item.data(QtCore.Qt.UserRole+1))
+        self.selected.emit(item.data(QtCore.Qt.ItemDataRole.UserRole))
+        self.sendKey.emit(item.data(QtCore.Qt.ItemDataRole.UserRole+1))

src/gui_qt/lib/pg_objects.py

@@ -174,6 +174,7 @@ class PlotItem(PlotDataItem):
             pen = self.opts['pen']
             if isinstance(pen, tuple):
                 self.opts['linecolor'] = pen
+                self.opts['pen'] = mkPen(color=pen)
             else:
                 c = pen.color()
                 self.opts['linecolor'] = c.red(), c.green(), c.blue()
@@ -182,6 +183,8 @@ class PlotItem(PlotDataItem):
             brush = self.opts['symbolBrush']
             if isinstance(brush, tuple):
                 self.opts['symbolcolor'] = brush
+            elif isinstance(brush, str):
+                self.opts['symbolcolor'] = int(f'0x{brush[1:3]}', 16), int(f'0x{brush[3:5]}', 16), int(f'0x{brush[5:7]}', 16)
             else:
                 c = brush.color()
                 self.opts['symbolcolor'] = c.red(), c.green(), c.blue()
@@ -279,7 +282,7 @@ class PlotItem(PlotDataItem):
         else:
             self.scatter.hide()
 
-    def set_symbol(self, symbol=None, size=None, color=None):
+    def set_symbol(self, *, symbol=None, size=None, color=None):
         if symbol is not None:
             if isinstance(symbol, int):
                 self.setSymbol(SymbolStyle(symbol).to_str())
@@ -313,14 +316,13 @@ class PlotItem(PlotDataItem):
             self.opts['pen'] = pen
             self.updateItems()
 
-    def set_line(self, style=None, width=None, color=None):
+    def set_line(self, *, style=None, width=None, color=None):
         pen = self.opts['pen']
         if pen is None:
             pen = mkPen(style=QtCore.Qt.NoPen)
 
         if width is not None:
             pen.setWidthF(width)
-
         if style is not None:
             if isinstance(style, LineStyle):
                 style = style.value
@@ -340,7 +342,8 @@ class PlotItem(PlotDataItem):
 
         opts = self.opts
         item_dic = {
-            'x': x, 'y': y,
+            'x': x,
+            'y': y,
             'name': opts.get('name', ''),
             'symbolsize': opts['symbolSize'],
         }
@@ -375,7 +378,6 @@ class PlotItem(PlotDataItem):
 class RegionItem(LinearRegionItem):
     def __init__(self, *args, **kwargs):
         self.mode = kwargs.pop('mode', 'half')
-
         super().__init__(*args, **kwargs)
 
         self.logmode = False
@@ -383,6 +385,10 @@ class RegionItem(LinearRegionItem):
         if not hasattr(self, '_bounds') and hasattr(self, '_boundingRectCache'):
             self._bounds = self._boundingRectCache
 
+        for l in self.lines:
+            # higher z for borderlines improves chances that you can move it when multiple regions overlap
+            l.setZValue(self.zValue() + 1)
+
     def setLogMode(self, xmode, _):
         if self.logmode == xmode:
             return
@@ -418,6 +424,15 @@ class RegionItem(LinearRegionItem):
         else:
             return region
 
+    def setRegion(self, region, use_log=False):
+        if self.logmode and use_log:
+            region = np.log10(region[0]), np.log10(region[1])
+
+        if not np.all(np.isfinite(region)):
+            raise ValueError(f'Invalid region limits ({region[0]}, {region[1]})')
+        else:
+            super().setRegion(region)
+
     def boundingRect(self):
         # overwrite to draw correct rect in logmode
 
@@ -460,11 +475,18 @@ class LegendItemBlock(LegendItem):
     def mouseDragEvent(self, ev):
         if ev.button() == QtCore.Qt.LeftButton:
             ev.accept()
+
             dpos = ev.pos() - ev.lastPos()
+
+            upper_left = self.pos()
+            lower_right = self.pos()
+            lower_right.setX(lower_right.x() + self.width())
+            lower_right.setY(lower_right.y() + self.height())
+
             vb_rect = self.parentItem().rect()
-            pos = self.pos()
-            # upper left corner and a point a little more to the bottom right must be inside
-            if vb_rect.contains(pos+dpos) and vb_rect.contains(pos+dpos+QtCore.QPointF(20., 20.)):
-                self.autoAnchor(pos + dpos)
+
+            # upper left and lower right corner must be inside viewbox
+            if vb_rect.contains(upper_left + dpos) and vb_rect.contains(lower_right + dpos):
+                self.autoAnchor(upper_left + dpos)
             else:
-                self.autoAnchor(pos)
+                self.autoAnchor(upper_left)

src/gui_qt/lib/randpok.py

@@ -1,110 +0,0 @@
-import os.path
-import json
-import urllib.request
-import webbrowser
-import random
-
-from ..Qt import QtGui, QtCore, QtWidgets
-from .._py.pokemon import Ui_Dialog
-
-random.seed()
-
-
-class QPokemon(QtWidgets.QDialog, Ui_Dialog):
-    def __init__(self, number=None, parent=None):
-        super().__init__(parent=parent)
-        self.setupUi(self)
-        self._js = json.load(open(os.path.join(path_to_module, 'utils', 'pokemon.json'), 'r'), encoding='UTF-8')
-        self._id = 0
-
-        if number is not None and number in range(1, len(self._js)+1):
-            poke_nr = f'{number:03d}'
-            self._id = number
-        else:
-            poke_nr = f'{random.randint(1, len(self._js)):03d}'
-            self._id = int(poke_nr)
-
-        self._pokemon = None
-        self.show_pokemon(poke_nr)
-        self.label_15.linkActivated.connect(lambda x: webbrowser.open(x))
-
-        self.buttonBox.clicked.connect(self.randomize)
-        self.next_button.clicked.connect(self.show_next)
-        self.prev_button.clicked.connect(self.show_prev)
-
-    def show_pokemon(self, nr):
-        self._pokemon = self._js[nr]
-        self.setWindowTitle('Pokémon: ' + self._pokemon['Deutsch'])
-
-        for i in range(self.tabWidget.count(), -1, -1):
-            print('i', self.tabWidget.count(), i)
-            try:
-                self.tabWidget.widget(i).deleteLater()
-            except AttributeError:
-                pass
-
-        for n, img in self._pokemon['Bilder']:
-            w = QtWidgets.QWidget()
-            vl = QtWidgets.QVBoxLayout()
-            l = QtWidgets.QLabel(self)
-            l.setAlignment(QtCore.Qt.AlignHCenter)
-            pixmap = QtGui.QPixmap()
-
-            try:
-                pixmap.loadFromData(urllib.request.urlopen(img, timeout=0.5).read())
-            except IOError:
-                l.setText(n)
-            else:
-                sc_pixmap = pixmap.scaled(256, 256, QtCore.Qt.KeepAspectRatio)
-                l.setPixmap(sc_pixmap)
-
-            vl.addWidget(l)
-            w.setLayout(vl)
-            self.tabWidget.addTab(w, n)
-
-        if len(self._pokemon['Bilder']) <= 1:
-            self.tabWidget.tabBar().setVisible(False)
-        else:
-            self.tabWidget.tabBar().setVisible(True)
-        self.tabWidget.adjustSize()
-
-        self.name.clear()
-        keys = ['National-Dex', 'Kategorie', 'Typ', 'Größe', 'Gewicht', 'Farbe', 'Link']
-        label_list = [self.pokedex_nr, self.category, self.poketype, self.weight, self.height, self.color, self.info]
-        for (k, label) in zip(keys, label_list):
-            v = self._pokemon[k]
-            if isinstance(v, list):
-                v = os.path.join('', *v)
-
-            if k == 'Link':
-                v = '<a href={}>{}</a>'.format(v, v)
-
-            label.setText(v)
-
-        for k in ['Deutsch', 'Japanisch', 'Englisch', 'Französisch']:
-            v = self._pokemon[k]
-            self.name.addItem(k + ': ' + v)
-
-        self.adjustSize()
-
-    def randomize(self, idd):
-        if idd.text() == 'Retry':
-            new_number = f'{random.randint(1, len(self._js)):03d}'
-            self._id = int(new_number)
-            self.show_pokemon(new_number)
-        else:
-            self.close()
-
-    def show_next(self):
-        new_number = self._id + 1
-        if new_number > len(self._js):
-            new_number = 1
-        self._id = new_number
-        self.show_pokemon(f'{new_number:03d}')
-
-    def show_prev(self):
-        new_number = self._id - 1
-        if new_number == 0:
-            new_number = len(self._js)
-        self._id = new_number
-        self.show_pokemon(f'{new_number:03d}')

src/gui_qt/lib/spinboxes.py

@@ -34,9 +34,9 @@ class SciSpinBox(QtWidgets.QDoubleSpinBox):
 
         new_value = self._prev_value
         if new_value != 0.0:
-            new_value *= 10**(step/19.)
+            new_value *= 10**(step/99.)
         else:
-            new_value = 0.001
+            new_value = 0.00001
 
         self.setValue(new_value)
         self.lineEdit().setText(f'{new_value:.3e}')

src/gui_qt/lib/starter.py

@@ -0,0 +1,100 @@
+from __future__ import annotations
+
+import re
+from shutil import copyfile
+from pathlib import Path
+import os
+from configparser import ConfigParser
+from importlib.resources import path as resource_path
+
+from nmreval.configs import config_paths
+from nmreval.lib.logger import logger
+
+
+def make_starter(app_file: str | None):
+    if app_file is not None:
+        make_starter_appimage(Path(app_file))
+    else:
+        make_starter_src()
+
+
+def make_starter_appimage(app_file: Path):
+    new_path = Path.home() / '.local' / 'bin'
+
+    if not new_path.exists():
+        new_path.mkdir(parents=True)
+
+    new_path /= app_file.name
+
+    if app_file != new_path:
+        app_file.rename(new_path)
+
+    create_desktop_file(new_path)
+
+
+def make_starter_src():
+    home = Path.home()
+    p = Path.home()
+    for p in Path(__file__).parents:
+        if p.stem == 'src':
+            break
+        elif p == home:
+            break
+
+    success = p != Path.home()
+    if success:
+        bin_path = p.with_name('bin') / 'evaluate.py'
+        success = bin_path.exists()
+
+    if not success:
+        logger.warning('Location of evaluate.py could not be determined')
+        return False
+
+    create_desktop_file(bin_path)
+
+
+def create_desktop_file(new_path: Path):
+    logo_path = config_paths() / 'logo.png'
+    if not logo_path.exists():
+        with resource_path('resources', 'logo.png') as fp:
+            copyfile(fp, logo_path)
+    desktop_entry = f"""\
+[Desktop Entry]
+Name=NMReval
+Comment=Best program ever (maybe)
+Exec={new_path}
+Icon={logo_path}
+Type=Application
+Terminal=false
+Categories=Science;NumericalAnalysis;Physics;DataVisualization;Other;
+NoDisplay=false
+"""
+    file_name = 'pkm.vogel.nmreval.desktop'
+    with Path('~/.local/share/applications/', file_name).expanduser().open('w') as f:
+        f.write(desktop_entry)
+
+    desktop_dir = get_xkg_user_dirs('desktop')
+    if desktop_dir is not None:
+        desk_file = Path(desktop_dir, file_name)
+        with desk_file.open('w') as f:
+            f.write(desktop_entry)
+
+        desk_file.chmod(0o755)
+
+
+def get_xkg_user_dirs(dir_type: str) -> str | None:
+    xdg_conf_home = os.getenv('XDG_CONFIG_HOME') or str(Path.home() / '.config')
+
+    with Path(xdg_conf_home, 'user-dirs.dirs').open('r') as f:
+        conf_string = '[XDG_USER_DIRS]\n' + f.read()
+        conf_string = re.sub(r'\$HOME', str(Path.home()), conf_string)
+        conf_string = re.sub('"', '', conf_string)
+
+    config = ConfigParser()
+    config.read_string(conf_string)
+
+    return config['XDG_USER_DIRS'].get(f'xdg_{dir_type}_dir')
+
+
+if __name__ == '__main__':
+    make_starter()

src/gui_qt/lib/stuff.py

@@ -6,7 +6,7 @@ import numpy as np
 from ..Qt import QtWidgets, QtCore, QtGui
 
 
-__all__ = ['Game']
+__all__ = ['Game', 'QMines']
 
 
 class Game(QtWidgets.QDialog):

src/gui_qt/lib/styles.py

@@ -1,4 +1,4 @@
-from . import HAS_IMPORTLIB_RESOURCE
+from .iconloading import HAS_IMPORTLIB_RESOURCE
 from ..Qt import QtGui, QtWidgets, QtCore
 
 

src/gui_qt/lib/tables.py

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

src/gui_qt/lib/undos.py

@@ -1,7 +1,10 @@
+from __future__ import annotations
+
 import copy
 
 from numpy import argsort
 
+from . import Relations
 from ..Qt import QtWidgets, QtCore
 from ..data.container import FitContainer
 from ..graphs.graphwindow import QGraphWindow
@@ -84,6 +87,21 @@ class ShiftCommand(QtWidgets.QUndoCommand):
         self.__data.apply('ls', self.__args)
 
 
+class EditCommand(QtWidgets.QUndoCommand):
+    def __init__(self, data, *args):
+        super().__init__('Edit signal')
+
+        self.__data = data
+        self.__arguments = args
+        self.__original = copy.deepcopy(self.__data.data)
+
+    def undo(self):
+        self.__data.data = copy.deepcopy(self.__original)
+
+    def redo(self):
+        self.__data.edit_signal(*self.__arguments)
+
+
 class NormCommand(QtWidgets.QUndoCommand):
     def __init__(self, data, mode):
         super().__init__('Normalize')
@@ -216,33 +234,69 @@ class DeleteGraphCommand(QtWidgets.QUndoCommand):
 
 
 class DeleteCommand(QtWidgets.QUndoCommand):
-    def __init__(self, container, key, signal1, signal2):
+    def __init__(self, container: dict, keys: list[str], graphs: dict, graphid: str,
+                 signal1: QtCore.pyqtSignal, signal2: QtCore.pyqtSignal):
         super().__init__('Delete data')
 
         self.__container = container
-        self.__value = self.__container[key]
-        self.__key = key
+        self.__graph_container = graphs
+        self.__graph_key = graphid
+        self.__value = {}
+        for k in keys:
+            self.__value[k] = self.__container[k]
+        self.__keys = tuple(keys)
         self.__signal_add = signal1
         self.__signal_remove = signal2
 
     def redo(self):
-        self.__signal_remove.emit(self.__key)
-        if isinstance(self.__value, FitContainer):
-            try:
-                self.__container[self.__value.fitted_key]._fits.remove(self.__key)
-            except KeyError:
-                pass
-        del self.__container[self.__key]
+        # stop graph from rescaling and updating legend
+        self.__graph_container[self.__graph_key].block(True)
+
+        self.__signal_remove.emit(list(self.__keys[::-1]))
+        for sid in self.__keys[::-1]:
+            val = self.__value[sid]
+
+            if isinstance(val, FitContainer):
+                try:
+                    self.__container[val.fitted_key]._fits.remove(sid)
+                except KeyError:
+                    pass
+
+            for (flag1, flag2) in ((Relations.isFitPartOf, Relations.hasFitPart), (Relations.hasFitPart, Relations.isFitPartOf)):
+                for related_item in val.get_relation(flag1):
+                    try:
+                        self.__container[related_item].remove_relation(flag2, sid)
+                    except KeyError:
+                        pass
+
+            del self.__container[sid]
+
+        self.__graph_container[self.__graph_key].block(False)
 
     def undo(self):
-        self.__container[self.__key] = self.__value
-        if isinstance(self.__value, FitContainer):
-            try:
-                self.__container[self.__value.fitted_key]._fits.append(self.__key)
-            except KeyError:
-                pass
+        # stop graph from rescaling and updating legend
+        self.__graph_container[self.__graph_key].block(True)
 
-        self.__signal_add.emit([self.__key], self.__value.graph)
+        for sid in self.__keys:
+            val = self.__value[sid]
+            self.__container[sid] = val
+
+            if isinstance(val, FitContainer):
+                try:
+                    self.__container[val.fitted_key]._fits.append(sid)
+                except KeyError:
+                    pass
+
+            for (flag1, flag2) in (('isFitPartOf', 'hasFitPartOf'), ('hasFitPartOf', 'isFitPartOf')):
+                for related_item in val.get_relation(flag1):
+                    try:
+                        self.__container[related_item].add_relation(flag2, sid)
+                    except KeyError:
+                        pass
+
+        self.__signal_add.emit(list(self.__keys), self.__graph_key)
+
+        self.__graph_container[self.__graph_key].block(False)
 
 
 class EvalCommand(QtWidgets.QUndoCommand):

src/gui_qt/lib/update.py

@@ -0,0 +1,288 @@
+from __future__ import annotations
+
+import hashlib
+import os
+import subprocess
+import urllib.request
+from datetime import datetime
+
+from os import getenv, stat
+from os.path import exists
+from pathlib import Path
+from urllib.error import HTTPError
+
+from PyQt5 import QtWidgets, QtCore
+
+from nmreval.lib.logger import logger
+
+
+class UpdateDialog(QtWidgets.QDialog):
+    startDownload = QtCore.pyqtSignal(tuple)
+    restartSignal = QtCore.pyqtSignal()
+
+    def __init__(self, filename: str = None, parent=None):
+        super().__init__(parent=parent)
+        self._init_ui()
+
+        if filename is None:
+            filename = getenv('APPIMAGE')
+        self._appfile = filename
+
+        self.updater = Updater()
+
+        self.thread = QtCore.QThread(self)
+        self.thread.start()
+        self.helper = Downloader()
+        self.startDownload.connect(self.helper.run_download)
+        self.helper.progressChanged.connect(self.status.setText)
+        self.helper.finished.connect(self.finish_update)
+        self.helper.started.connect(self.status.show)
+        self.helper.moveToThread(self.thread)
+
+        self.look_for_updates(self._appfile)
+
+    def _init_ui(self):
+        self.setWindowTitle('Updates')
+
+        layout = QtWidgets.QVBoxLayout()
+
+        self.label = QtWidgets.QLabel()
+        layout.addWidget(self.label)
+
+        layout.addSpacing(10)
+
+        self.status = QtWidgets.QLabel()
+        self.status.hide()
+        layout.addWidget(self.status)
+        layout.addSpacing(10)
+
+        self.dialog_button = QtWidgets.QDialogButtonBox()
+        self.dialog_button.accepted.connect(self.update_appimage)
+        self.dialog_button.rejected.connect(self.close)
+        layout.addWidget(self.dialog_button)
+
+        self.setLayout(layout)
+
+    def look_for_updates(self, filename=None):
+        logger.info(f'Looking for updates, compare to file {filename}')
+        # Download zsync file of latest Appimage, look for SHA-1 hash and compare with hash of AppImage
+        is_updateble, m_time_file, m_time_zsync = self.updater.get_update_information(filename)
+
+        label_text = ''
+
+        if is_updateble is None:
+            label_text += '<p>Could not determine if this version is newer, please update manually (if necessary).</p>'
+            dialog_bttns = QtWidgets.QDialogButtonBox.Close
+        elif is_updateble:
+            label_text += '<p>Different version available. Press Ok to download this version, Cancel to ignore.</p>'
+            dialog_bttns = QtWidgets.QDialogButtonBox.Ok | QtWidgets.QDialogButtonBox.Cancel
+        else:
+            label_text += '<p>Version may be already up-to-date.</p>'
+            dialog_bttns = QtWidgets.QDialogButtonBox.Close
+
+        if m_time_zsync is None:
+            label_text += '<p>Creation date of remote version is unknown.</p>'
+        else:
+            label_text += f'<p>Date of most recent AppImage: {m_time_zsync.strftime("%d %B %Y %H:%M")}</p>'
+
+        if m_time_file is None:
+            label_text += 'No AppImage file found, press Ok to download latest version.'
+            dialog_bttns = QtWidgets.QDialogButtonBox.Ok | QtWidgets.QDialogButtonBox.Close
+        else:
+            label_text += f'<p>Date of used AppImage: {m_time_file.strftime("%d %B %Y %H:%M")}</p>'
+
+        self.label.setText(label_text)
+        self.dialog_button.setStandardButtons(dialog_bttns)
+
+    @QtCore.pyqtSlot()
+    def update_appimage(self):
+        if self._appfile is None:
+            args = (self.updater.zsync_url,)
+        else:
+            # this breaks the download for some reason
+            args = (self.updater.zsync_url, self._appfile)
+
+        self.dialog_button.setEnabled(False)
+
+        self.startDownload.emit(args)
+        self.status.show()
+
+    @QtCore.pyqtSlot(int, str)
+    def finish_update(self, retcode: int, file_loc: str):
+        restart = QRestartWindow(state=retcode, file_loc=file_loc, parent=self)
+        res = restart.exec()
+
+        self.close()
+
+        if res == QtWidgets.QMessageBox.Ok:
+            self.restartSignal.emit()
+
+    def closeEvent(self, evt):
+        self.thread.quit()
+        self.thread.wait()
+
+        super().closeEvent(evt)
+
+
+class QRestartWindow(QtWidgets.QMessageBox):
+    def __init__(self, state: int, file_loc: str, parent=None):
+        super().__init__(parent=parent)
+        self._appfile = file_loc
+
+        if state:
+            self.setText('Download failed')
+            self.setDetailedText(f'Status code of failure is {state}')
+            self.setStandardButtons(QtWidgets.QMessageBox.Close)
+            self.setIcon(QtWidgets.QMessageBox.Warning)
+        else:
+            self.setText('Download completed!')
+            self.setInformativeText("Press Restart to use new AppImage")
+            self.setDetailedText(f'Location of AppImage: {file_loc}')
+
+            self.setIcon(QtWidgets.QMessageBox.Information)
+
+            self.setStandardButtons(QtWidgets.QMessageBox.Ok | QtWidgets.QMessageBox.Close)
+            restart_button = self.button(QtWidgets.QMessageBox.Ok)
+            restart_button.setText('Restart')
+
+        self.buttonClicked.connect(self.maybe_close)
+
+    def maybe_close(self):
+        if self.clickedButton() == self.button(QtWidgets.QMessageBox.Ok):
+            app = QtWidgets.QApplication.instance()
+            app.quit()
+            subprocess.Popen(self._appfile)
+
+
+class Downloader(QtCore.QObject):
+    started = QtCore.pyqtSignal()
+    finished = QtCore.pyqtSignal(int, str)
+    progressChanged = QtCore.pyqtSignal(str)
+
+    @QtCore.pyqtSlot(tuple)
+    def run_download(self, args: tuple[str]):
+        status = 0
+        appimage_location = args[0][:-6]
+        logger.info(f'Download {appimage_location}')
+        if len(args) == 2:
+            new_file = Path(args[1])
+        else:
+            new_file = Path.home() / 'Downloads' / 'NMReval-latest-x86_64.AppImage'
+
+        if new_file.exists():
+            os.rename(new_file, new_file.with_suffix('.AppImage.old'))
+
+        try:
+            with urllib.request.urlopen(appimage_location) as response:
+                with new_file.open('wb') as f:
+                    f.write(response.read())
+
+            new_file.chmod(0o755)
+        except HTTPError as e:
+            logger.exception(f'Download failed with {e}')
+            status = 3
+        except Exception as e:
+            logger.exception(f'Download failed with {e.args}')
+            status = 1
+
+        if status != 0:
+            logger.warning('Download failed, restore previous AppImage')
+            try:
+                os.rename(new_file.with_suffix('.AppImage.old'), new_file)
+            except FileNotFoundError:
+                pass
+        # zsync does not support https
+
+        self.finished.emit(status, str(new_file))
+
+
+class Updater:
+    host = 'gitea.pkm.physik.tu-darmstadt.de/api/packages/IPKM/generic/NMReval/latest/'
+    version = 'NMReval-latest-x86_64'
+
+    @property
+    def zsync_url(self):
+        return f'https://{Updater.host}/{Updater.version}.AppImage.zsync'
+
+    @staticmethod
+    def get_zsync():
+        url_zsync = f'https://{Updater.host}/{Updater.version}.AppImage.zsync'
+        m_time_zsync = None
+        checksum_zsync = None
+        zsync_file = None
+        filename = None
+        try:
+            with urllib.request.urlopen(url_zsync) as response:
+                zsync_file = response.read()
+        except HTTPError as e:
+            logger.error(f'Request for zsync returned code {e}')
+        except Exception as e:
+            logger.exception(f'Download of zsync failed with exception {e.args}')
+
+        if zsync_file is not None:
+            for line in zsync_file.split(b'\n'):
+                try:
+                    kw, val = line.split(b': ')
+                    time_string = str(val, encoding='utf-8')
+                    time_format = '%a, %d %b %Y %H:%M:%S %z'
+                    if kw == b'MTime':
+                        try:
+                            m_time_zsync = datetime.strptime(time_string, time_format).astimezone(None)
+                        except ValueError:
+                            logger.warning(f'zsync time "{time_string}" does not match "{time_format}"')
+                    elif kw == b'SHA-1':
+                        checksum_zsync = str(val, encoding='utf-8')
+                    elif kw == b'Filename':
+                        filename = str(val, encoding='utf-8')
+
+                except ValueError:
+                    # stop when empty line is reached
+                    break
+
+        return m_time_zsync, checksum_zsync, filename
+
+    @staticmethod
+    def get_appimage_info(filename: str):
+        if filename is None:
+            return None, None
+
+        if not exists(filename):
+            return None, None
+
+        stat_mtime = stat(filename).st_mtime
+        m_time_file = datetime.fromtimestamp(stat_mtime).replace(microsecond=0)
+        with open(filename, 'rb') as f:
+            checksum_file = hashlib.sha1(f.read()).hexdigest()
+            if checksum_file is None:
+                logger.warning('No checksum for AppImage calculated')
+
+        return m_time_file, checksum_file
+
+    @staticmethod
+    def get_update_information(filename: str) -> tuple[(bool | None), datetime, datetime]:
+        m_time_zsync, checksum_zsync, appname = Updater.get_zsync()
+        m_time_file, checksum_file = Updater.get_appimage_info(filename)
+
+        logger.debug(f'zsync information {m_time_zsync}, {checksum_zsync}, {appname}')
+        logger.debug(f'file information {m_time_file}, {checksum_file}')
+
+        if not ((checksum_file is not None) and (checksum_zsync is not None)):
+            return None, m_time_file, m_time_zsync
+        else:
+            return checksum_file != checksum_zsync, m_time_file, m_time_zsync
+
+
+if __name__ == '__main__':
+    import sys
+    from gui_qt import App
+
+    app = App(['Team Rocket FTW!'])
+
+    updater = UpdateDialog()
+    updater.show()
+
+    sys.exit(app.exec())
+
+
+
+

src/gui_qt/lib/usermodeleditor.py

@@ -3,7 +3,7 @@ from __future__ import annotations
 from pathlib import Path
 
 from ..Qt import QtWidgets, QtCore, QtGui
-from ..lib.codeeditor import CodeEditor
+from ..lib.codeeditor import EditorWidget
 
 
 class QUsermodelEditor(QtWidgets.QMainWindow):
@@ -26,7 +26,7 @@ class QUsermodelEditor(QtWidgets.QMainWindow):
         layout.setContentsMargins(3, 3, 3, 3)
         layout.setSpacing(3)
 
-        self.edit_field = CodeEditor(self.centralwidget)
+        self.edit_field = EditorWidget(self.centralwidget)
         font = QtGui.QFont('default')
         font.setStyleHint(font.Monospace)
         font.setPointSize(10)

src/gui_qt/lib/utils.py

@@ -1,28 +1,16 @@
 from __future__ import annotations
 
-import sys
-from functools import lru_cache
-from os import getenv, stat
-from os.path import exists
-import hashlib
-import subprocess
-from datetime import datetime
 from contextlib import contextmanager
-from pathlib import Path
-
-import requests
 from numpy import linspace
 from scipy.interpolate import interp1d
 
-from nmreval.lib.logger import logger
-
 from ..Qt import QtGui, QtWidgets, QtCore
 
 
 @contextmanager
 def busy_cursor():
     try:
-        cursor = QtGui.QCursor(QtCore.Qt.ForbiddenCursor)
+        cursor = QtGui.QCursor(QtCore.Qt.CursorShape.ForbiddenCursor)
         QtWidgets.QApplication.setOverrideCursor(cursor)
         yield
 
@@ -59,244 +47,8 @@ class RdBuCMap:
         elif val < self.min:
             col = QtGui.QColor.fromRgb(*RdBuCMap._rdbu[-1])
         else:
-            col = QtGui.QColor.fromRgb(*(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
 
 
-class UpdateDialog(QtWidgets.QDialog):
-    startDownload = QtCore.pyqtSignal(list)
-
-    def __init__(self, filename: str = None, parent=None):
-        super().__init__(parent=parent)
-        self._init_ui()
-
-        if filename is None:
-            filename = getenv('APPIMAGE')
-        self._appfile = filename
-
-        self.success = False
-        self.updater = Updater()
-
-        self.thread = QtCore.QThread(self)
-        self.thread.start()
-        self.helper = Downloader()
-        self.startDownload.connect(self.helper.run_download)
-        self.helper.progressChanged.connect(self.status.setText)
-        self.helper.finished.connect(self.finish_update)
-        self.helper.started.connect(self.status.show)
-        self.helper.moveToThread(self.thread)
-
-        self.look_for_updates(self._appfile)
-
-    def _init_ui(self):
-        self.setWindowTitle('Updates')
-
-        layout = QtWidgets.QVBoxLayout()
-
-        self.label = QtWidgets.QLabel()
-        layout.addWidget(self.label)
-
-        layout.addSpacing(10)
-
-        self.status = QtWidgets.QLabel()
-        self.status.hide()
-        layout.addWidget(self.status)
-        layout.addSpacing(10)
-
-        self.dialog_button = QtWidgets.QDialogButtonBox()
-        self.dialog_button.accepted.connect(self.update_appimage)
-        self.dialog_button.rejected.connect(self.close)
-        layout.addWidget(self.dialog_button)
-
-        self.setLayout(layout)
-
-    def look_for_updates(self, filename=None):
-        logger.info(f'Looking for updates, compare to file {filename}')
-        # Download zsync file of latest Appimage, look for SHA-1 hash and compare with hash of AppImage
-        is_updateble, m_time_file, m_time_zsync = self.updater.get_update_information(filename)
-
-        if m_time_zsync is None:
-            label_text = '<p>Retrieval of version information failed.</p>' \
-                         '<p>Please try later (or complain to people that it does not work).</p>'
-            dialog_bttns = QtWidgets.QDialogButtonBox.Close
-        else:
-            label_text = f'<p>Date of most recent AppImage: {m_time_zsync.strftime("%d %B %Y %H:%M")}</p>'
-
-            if m_time_file is None:
-                label_text += 'No AppImage file found, press Ok to download latest version.'
-                dialog_bttns = QtWidgets.QDialogButtonBox.Ok|QtWidgets.QDialogButtonBox.Close
-            else:
-                label_text += f'<p>Date of used AppImage: {m_time_file.strftime("%d %B %Y %H:%M")}</p>'
-
-                if is_updateble is None:
-                    self.status.setText('Could not determine if this version is newer, please update manually (if necessary).')
-                    dialog_bttns = QtWidgets.QDialogButtonBox.Close
-                elif is_updateble:
-                    self.status.setText(f'<p>Newer version available. Press Ok to download new version, Cancel to ignore.')
-                    dialog_bttns = QtWidgets.QDialogButtonBox.Ok|QtWidgets.QDialogButtonBox.Cancel
-                else:
-                    self.status.setText(f'Version may be already up-to-date.')
-                    dialog_bttns = QtWidgets.QDialogButtonBox.Close
-
-        self.label.setText(label_text)
-        self.dialog_button.setStandardButtons(dialog_bttns)
-
-    @QtCore.pyqtSlot()
-    def update_appimage(self):
-        if self._appfile is None:
-            args = [self.updater.zsync_url]
-        else:
-            # this breaks the download for some reason
-            args = ['-i', self._appfile, self.updater.zsync_url]
-
-        args = [self.updater.zsync_url]
-
-        self.dialog_button.setEnabled(False)
-
-        self.startDownload.emit(args)
-        self.status.show()
-
-    @QtCore.pyqtSlot(int)
-    def finish_update(self, retcode: int):
-        # print('finished with', retcode)
-        self.success = retcode == 0
-        if retcode == 0:
-            self.status.setText('Download complete.')
-        else:
-            self.status.setText(f'Download failed :( with return code {retcode}.')
-        self.dialog_button.setStandardButtons(QtWidgets.QDialogButtonBox.Close)
-        self.dialog_button.setEnabled(True)
-
-    def closeEvent(self, evt):
-        self.thread.quit()
-        self.thread.wait()
-
-        if self.success:
-            appname = self.updater.get_zsync()[2]
-            if self._appfile is not None:
-                appimage_path = appname
-                old_version = Path(self._appfile).rename(self._appfile+'.old')
-                appimage_path = Path(appimage_path).replace(self._appfile)
-            else:
-                appimage_path = Path().cwd() / appname
-                # rename to version-agnostic name
-                appimage_path = appimage_path.rename('NMReval.AppImage')
-                appimage_path.chmod(appimage_path.stat().st_mode | 73)  # 73 = 0o111 = a+x
-
-            _ = QtWidgets.QMessageBox.information(self, 'Complete',
-                                                  f'New AppImage available at<br>{appimage_path}')
-
-        super().closeEvent(evt)
-
-
-class Downloader(QtCore.QObject):
-    started = QtCore.pyqtSignal()
-    finished = QtCore.pyqtSignal(int)
-    progressChanged = QtCore.pyqtSignal(str)
-
-    @QtCore.pyqtSlot(list)
-    def run_download(self, args: list[str]):
-        logger.info(f'Download with args {args}')
-        process = subprocess.Popen(['zsync'] + args, stdout=subprocess.PIPE, stderr=subprocess.PIPE, bufsize=1, universal_newlines=True)
-        while True:
-            nextline = process.stdout.readline().strip()
-            if nextline:
-                self.progressChanged.emit(nextline)
-
-            # line  = process.stderr.readline().strip()
-
-            if process.poll() is not None:
-                break
-
-        self.finished.emit(process.returncode)
-
-
-class Updater:
-    host = 'mirror.infra.pkm'
-    bucket = 'nmreval'
-    version = 'NMReval-latest-x86_64'
-
-    @property
-    def zsync_url(self):
-        return f'http://{Updater.host}/{Updater.bucket}/{Updater.version}.AppImage.zsync'
-
-    @staticmethod
-    @lru_cache(3)
-    def get_zsync():
-        url_zsync = f'http://{Updater.host}/{Updater.bucket}/{Updater.version}.AppImage.zsync'
-        m_time_zsync = None
-        checksum_zsync = None
-        zsync_file = None
-        filename = None
-        try:
-            response = requests.get(url_zsync)
-            if response.status_code == requests.codes['\o/']:
-                zsync_file = response.content
-        except Exception as e:
-            pass
-
-        if zsync_file is not None:
-            for line in zsync_file.split(b'\n'):
-                try:
-                    kw, val = line.split(b': ')
-                    if kw == b'MTime':
-                        m_time_zsync = datetime.strptime(str(val, encoding='utf-8'), '%a, %d %b %Y %H:%M:%S %z').astimezone(None)
-                    elif kw == b'SHA-1':
-                        checksum_zsync = str(val, encoding='utf-8')
-                    elif kw == b'Filename':
-                        filename = str(val, encoding='utf-8')
-
-                except ValueError:
-                    # stop when empty line is reached
-                    break
-
-        return m_time_zsync, checksum_zsync, filename
-
-    @staticmethod
-    def get_appimage_info(filename: str):
-        if filename is None:
-            return None, None
-
-        if not exists(filename):
-            return None, None
-
-        stat_mtime = stat(filename).st_mtime
-        m_time_file = datetime.fromtimestamp(stat_mtime).replace(microsecond=0)
-        with open(filename, 'rb') as f:
-            checksum_file = hashlib.sha1(f.read()).hexdigest()
-
-        return m_time_file, checksum_file
-
-    @staticmethod
-    def get_update_information(filename: str) -> tuple[(bool | None), datetime, datetime]:
-        m_time_zsync, checksum_zsync, appname = Updater.get_zsync()
-        m_time_file, checksum_file = Updater.get_appimage_info(filename)
-
-        logger.info(f'zsync information {m_time_zsync}, {checksum_zsync}, {appname}')
-        logger.info(f'file information {m_time_file}, {checksum_zsync}')
-
-        if not ((checksum_file is not None) and (checksum_zsync is not None)):
-            return None, m_time_file, m_time_zsync
-        else:
-            return checksum_file != checksum_zsync, m_time_file, m_time_zsync
-
-
-def open_bug_report():
-    form_entries = {
-        'description': 'Please state the nature of the medical emergency.',
-        'title': 'Everything is awesome?',
-        'assign[0]': 'dominik',
-        'subscribers[0]': 'dominik',
-        'tag': 'nmreval',
-        'priority': 'normal',
-        'status': 'open',
-    }
-    full_url = 'https://chaos3.fkp.physik.tu-darmstadt.de/maniphest/task/edit/?'
-
-    for k, v in form_entries.items():
-        full_url += f'{k}={v}&'
-    full_url.replace(' ', '+')
-
-    import webbrowser
-    webbrowser.open(full_url)

src/gui_qt/main/console.py

@@ -0,0 +1,3 @@
+
+
+

src/gui_qt/main/mainwindow.py

@@ -1,7 +1,6 @@
 from __future__ import annotations
 
 import os
-import pathlib
 import re
 from pathlib import Path
 
@@ -9,18 +8,24 @@ from numpy import geomspace, linspace
 from pyqtgraph import ViewBox
 
 from nmreval.configs import *
+from nmreval.lib.logger import logger
+from nmreval.io.sessionwriter import NMRWriter
 
 from .management import UpperManagement
-from ..Qt import QtCore, QtGui, QtPrintSupport, QtWidgets
+from ..lib.logger import ConsoleDock, QTextHandler
+from ..Qt import QtGui, QtPrintSupport
 from ..data.shift_graphs import QShift
-from ..data.signaledit import QApodDialog, QBaselineDialog, QPhasedialog
-from ..fit.result import QFitResult
+from ..data.signaledit import QPreviewDialog, QBaselineDialog
+from ..dsc.glass_dialog import TgCalculator
+from ..fit.fit_toolbar import FitToolbar
+from ..fit.result import FitExtension, QFitResult
 from ..graphs.graphwindow import QGraphWindow
 from ..graphs.movedialog import QMover
 from ..io.fcbatchreader import QFCReader
 from ..io.filedialog import *
-from ..lib import get_icon, make_action_icons
-from ..lib.pg_objects import RegionItem
+from ..lib.iconloading import make_action_icons, get_icon
+from ..lib.starter import make_starter
+from ..math.binning import BinningWindow
 from ..math.evaluation import QEvalDialog
 from ..math.interpol import InterpolDialog
 from ..math.mean_dialog import QMeanTimes
@@ -28,7 +33,7 @@ from ..math.smooth import QSmooth
 from ..nmr.coupling_calc import QCoupCalcDialog
 from ..nmr.t1_from_tau import QRelaxCalc
 from .._py.basewindow import Ui_BaseWindow
-from ..lib.utils import UpdateDialog, open_bug_report, Updater
+from ..lib.update import UpdateDialog
 
 
 class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
@@ -37,7 +42,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
     save_ses_sig = QtCore.pyqtSignal(str)
     rest_ses_sig = QtCore.pyqtSignal(str)
 
-    def __init__(self, parents=None, path=None):
+    def __init__(self, parents=None, path=None, bck_file=None):
         super().__init__(parent=parents)
 
         if path is None:
@@ -53,8 +58,17 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.fitpreview = []
         self._fit_plot_id = None
         self.savefitdialog = None
+        self._tg_dialog = None
+        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)
+        self.addDockWidget(QtCore.Qt.DockWidgetArea.BottomDockWidgetArea, self.logtext.console)
+        self.logtext.console.hide()
 
         self.movedialog = QMover(self)
 
@@ -63,15 +77,21 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self._block_window_change = False
 
         self.fname = None
-        self.tim = QtCore.QTimer()
 
         self.settings = QtCore.QSettings('NMREVal', 'settings')
         self._init_gui()
         self._init_signals()
 
-        if os.getenv('APPIMAGE') is not None:
-            if Updater.get_update_information(os.getenv('APPIMAGE'))[0]:
-                self.look_for_update()
+        self.fit_timer = QtCore.QTimer()
+        self.fit_timer.setInterval(500)
+        self.fit_timer.timeout.connect(
+            lambda: self.status.setText(f'Fit running... ({self.management.fitter.step} evaluations)')
+        )
+
+        self.__backup_path = pathlib.Path(bck_file)
+        if os.getenv('APPIMAGE'):
+            # ignore AppImages if not running from AppImage
+            self.look_for_update()
 
     def _init_gui(self):
         self.setupUi(self)
@@ -84,14 +104,6 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.norm_toolbutton.setIcon(get_icon('normal'))
         self.toolbar_edit.addWidget(self.norm_toolbutton)
 
-        self.fitlim_button = QtWidgets.QToolButton(self)
-        self.fitlim_button.setMenu(self.menuLimits)
-        self.fitlim_button.setPopupMode(self.fitlim_button.InstantPopup)
-        self.fitlim_button.setIcon(get_icon('fit_region'))
-        self.toolBar_fit.addWidget(self.fitlim_button)
-
-        self.area.dragEnterEvent = self.dragEnterEvent
-
         while self.tabWidget.count() > 2:
             self.tabWidget.removeTab(self.tabWidget.count()-1)
 
@@ -103,29 +115,32 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
         self.mousepos = QtWidgets.QLabel('')
         self.status = QtWidgets.QLabel('')
+
+        # noinspection PyUnresolvedReferences
         self.statusBar.addWidget(self.status)
+        # noinspection PyUnresolvedReferences
         self.statusBar.addWidget(self.mousepos)
 
-        self.fitregion = RegionItem()
         self._fit_plot_id = None
 
-        self.setGeometry(QtWidgets.QStyle.alignedRect(QtCore.Qt.LeftToRight, QtCore.Qt.AlignCenter,
-                                                      self.size(), QtWidgets.qApp.desktop().availableGeometry()))
+        self.fit_toolbar = FitToolbar(self.action_FitWidget, self.menuLimits, self)
+        self.addToolBar(self.fit_toolbar)
+
+        self.setGeometry(QtWidgets.QStyle.alignedRect(
+            QtCore.Qt.LayoutDirection.LeftToRight,
+            QtCore.Qt.AlignmentFlag.AlignCenter,
+            self.size(),
+            QtWidgets.qApp.desktop().availableGeometry()),
+        )
 
         self.datawidget.management = self.management
         self.integralwidget.management = self.management
-        self.drawingswidget.graphs = self.management.graphs
 
         self.ac_group = QtWidgets.QActionGroup(self)
         self.ac_group.addAction(self.action_lm_fit)
         self.ac_group.addAction(self.action_nm_fit)
         self.ac_group.addAction(self.action_odr_fit)
 
-        self.ac_group2 = QtWidgets.QActionGroup(self)
-        self.ac_group2.addAction(self.action_no_range)
-        self.ac_group2.addAction(self.action_x_range)
-        self.ac_group2.addAction(self.action_custom_range)
-
     def _init_signals(self):
         self.actionRedo = self.management.undostack.createRedoAction(self)
         icon = QtGui.QIcon.fromTheme("edit-redo")
@@ -139,20 +154,24 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.actionUndo.setIcon(icon)
         self.menuData.insertAction(self.actionRedo, self.actionUndo)
 
-        # # self.actionSave.triggered.connect(lambda: self.management.save('/autohome/dominik/nmreval/testdata/test.nmr', ''))
-        # self.actionSave.triggered.connect(self.save)
         self.action_save_fit_parameter.triggered.connect(self.save_fit_parameter)
-        self.ac_group2.triggered.connect(self.change_fit_limits)
+        # noinspection PyUnresolvedReferences
+        self.fit_toolbar.limit_group.triggered.connect(self.change_fit_limits)
 
         self.t1action.triggered.connect(lambda: self._show_tab('t1_temp'))
-        self.action_edit.triggered.connect(lambda: self._show_tab('signal'))
+        self.action_edit.triggered.connect(self.do_preview)
         self.actionPick_position.triggered.connect(lambda: self._show_tab('pick'))
         self.actionIntegration.triggered.connect(lambda: self._show_tab('integrate'))
         self.action_FitWidget.triggered.connect(lambda: self._show_tab('fit'))
-        self.action_draw_object.triggered.connect(lambda: self._show_tab('drawing'))
 
         self.action_new_set.triggered.connect(self.management.create_empty)
 
+        self.actionDelete_window.triggered.connect(self.management.delete_sets)
+        self.actionCascade_windows.triggered.connect(self.area.cascadeSubWindows)
+        self.actionTile.triggered.connect(self.area.tileSubWindows)
+        self.actionTileHorizontal.triggered.connect(self.area.tileSubWindowsHorizontally)
+        self.actionTileVertical.triggered.connect(self.area.tileSubWindowsVertically)
+
         self.datawidget.keyChanged.connect(self.management.change_keys)
         self.datawidget.tree.deleteItem.connect(self.management.delete_sets)
         self.datawidget.tree.moveItem.connect(self.management.move_sets)
@@ -164,8 +183,10 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.datawidget.startShowProperty.connect(self.management.get_properties)
         self.datawidget.propertyChanged.connect(self.management.update_property)
         self.datawidget.tree.saveFits.connect(self.save_fit_parameter)
+        self.datawidget.tree.extendFits.connect(self.extend_fit)
 
-        self.management.newData.connect(self.show_new_data)
+        self.management.newData[list, str].connect(self.show_new_data)
+        self.management.newData[list, str, bool].connect(self.show_new_data)
         self.management.newGraph.connect(self.new_graph)
         self.management.dataChanged.connect(self.update_data)
         self.management.deleteData.connect(self.delete_data)
@@ -175,10 +196,12 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.management.unset_state.connect(lambda x: self.datawidget.uncheck_sets(x))
         self.management.fitFinished.connect(self.show_fit_results)
 
+        self.area.newData.connect(lambda x: self.management.load_files(x))
+
         self.fit_dialog._management = self.management
         self.fit_dialog.preview_emit.connect(self.show_fit_preview)
         self.fit_dialog.fitStartSig.connect(self.start_fit)
-        self.fit_dialog.abortFit.connect(lambda : self.management.stopFit.emit())
+        self.fit_dialog.abortFit.connect(lambda: self.management.stopFit.emit())
 
         self.movedialog.moveData.connect(self.move_sets)
         self.movedialog.copyData.connect(self.management.copy_sets)
@@ -188,7 +211,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.t1tauwidget.newData.connect(self.management.add_new_data)
 
         self.editsignalwidget.do_something.connect(self.management.apply)
-        self.editsignalwidget.preview_triggered.connect(self.do_preview)
+        # self.editsignalwidget.preview_triggered.connect(self.do_preview)
 
         self.action_sort_pts.triggered.connect(lambda: self.management.apply('sort', ()))
         self.action_calc_eps_derivative.triggered.connect(self.management.bds_deriv)
@@ -207,16 +230,17 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.actionNext_window.triggered.connect(lambda: self.area.activateNextSubWindow())
         self.actionPrevious.triggered.connect(lambda: self.area.activatePreviousSubWindow())
 
-        self.closeSignal.connect(self.close)
-
         self.action_norm_max.triggered.connect(lambda: self.management.apply('norm', ('max',)))
         self.action_norm_max_abs.triggered.connect(lambda: self.management.apply('norm', ('maxabs',)))
         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())
+        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):
@@ -231,8 +255,11 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
         filedialog.set_graphs(self.management.graphs.list())
 
-        filedialog.exec()
-        fname = filedialog.selectedFiles()
+        accepted = filedialog.exec()
+        if accepted:
+            fname = filedialog.selectedFiles()
+        else:
+            fname = []
 
         if fname:
             self.path = Path(fname[0]).parent
@@ -240,11 +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.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()
 
-        del reader
+        self.path = self.fc_reader.path
 
     @QtCore.pyqtSlot(name='on_actionPrint_triggered')
     def print(self):
@@ -261,10 +292,11 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             selected_filter = save_dialog.selectedNameFilter()
 
             if savefile is not None:
+                self.path = savefile.parent
                 use_underscore = save_dialog.checkBox.isChecked()
                 self.management.save(savefile, selected_filter, strip_spaces=use_underscore)
 
-                param_outfile = re.sub('[_\s-]?<label>[_\s-]?', '', savefile.stem)
+                param_outfile = re.sub(r'[_\s-]?<label>[_\s-]?', '', savefile.stem)
 
                 bad_character = r'/*<>\|:"'
                 for c in bad_character:
@@ -306,10 +338,15 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         return w.id
 
     @QtCore.pyqtSlot(list, str)
-    def show_new_data(self, sets: list, graph: str):
+    @QtCore.pyqtSlot(list, str, bool)
+    def show_new_data(self, sets: list, graph: str, skip_change: bool = False):
         if len(sets) == 0:
             return
 
+        prev_graph = ''
+        if skip_change:
+            prev_graph = self.management.current_graph
+
         if graph == '':
             graph = self.new_graph()
 
@@ -318,39 +355,47 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         for idd in sets:
             new_item = self.management[idd]
             self.datawidget.blockSignals(True)
-            self.datawidget.add_item(new_item.id, new_item.name, graph)
+            self.datawidget.add_item(new_item.id, new_item.name, new_item.value, graph, update=False)
             self.datawidget.blockSignals(False)
+        self.datawidget.tree.update_indexes()
 
-        if graph == self.fit_dialog.connected_figure:
-            self.fit_dialog.load(self.management.graphs.active(graph))
+        # if graph == self.fit_dialog.connected_figure:
+        #     self.fit_dialog.load(self.management.graphs.active(graph))
+        if skip_change:
+            self.area.setActiveSubWidget(prev_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()
-
     @QtCore.pyqtSlot(str)
     def remove_graph(self, gid: str):
-        self.datawidget.remove_item(gid)
+        self.datawidget.remove_item([gid])
         val_figure = self.valuewidget.connected_figure
         self.valuewidget.remove_graph()
 
+        _remove_pts = False
+        _remove_t1 = False
+        _move_to_data_tab = False
+
         w = None
         for w in self.area.subWindowList():
             wdgt = w.widget()
             if wdgt.id == gid:
                 wdgt.disconnect()
                 wdgt.scene.disconnect()
+
                 if wdgt == self.current_graph_widget:
                     if self.ptsselectwidget.connected_figure == gid:
                         self.ptsselectwidget.connected_figure = None
-                        self.tabWidget.removeTab(self.tabWidget.indexOf(self.ptsselectwidget))
+                        for line in self.ptsselectwidget.pts_lines:
+                            self.current_graph_widget.remove_external(line)
+                        _remove_pts = True
 
                     if self.t1tauwidget.connected_figure == gid:
                         self.t1tauwidget.connected_figure = None
-                        self.tabWidget.removeTab(self.tabWidget.indexOf(self.t1tauwidget))
+                        self.current_graph_widget.remove_external(self.t1tauwidget.min_pos)
+                        self.current_graph_widget.remove_external(self.t1tauwidget.parabola)
+                        _remove_t1 = True
 
                     if self.fit_dialog.connected_figure == gid:
                         self.fit_dialog.connected_figure = None
@@ -358,12 +403,15 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
                             self.current_graph_widget.remove_external(item)
 
                     if val_figure == gid:
-                        self.tabWidget.setCurrentIndex(0)
+                        self.valuewidget.connected_figure = None
+                        self.current_graph_widget.remove_external(self.valuewidget.selection_real)
+                        self.current_graph_widget.remove_external(self.valuewidget.selection_imag)
+                        _move_to_data_tab = True
 
                     self.current_graph_widget.enable_picking(False)
 
                     self.current_graph_widget = None
-                    self.management.current_graph = ''
+                    self.management.current_graph = None
                     self.current_plotitem = None
 
                 wdgt.setParent(None)
@@ -374,6 +422,12 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
                 break
 
+        if _remove_t1:
+            self.tabWidget.removeTab(self.tabWidget.indexOf(self.t1tauwidget))
+        if _remove_pts:
+            self.tabWidget.removeTab(self.tabWidget.indexOf(self.ptsselectwidget))
+        if _move_to_data_tab:
+            self.tabWidget.setCurrentIndex(0)
 
         if w is not None:
             self.area.removeSubWindow(w)
@@ -387,6 +441,12 @@ 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]
@@ -404,8 +464,9 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.datawidget.blockSignals(False)
 
         w.mousePositionChanged.connect(self.mousemoved)
-        w.aboutToClose.connect(self.delete_windows)
+        w.aboutToClose.connect(self.management.delete_sets)
         w.positionClicked.connect(self.point_selected)
+        w.newData.connect(lambda x, y: self.management.load_files(x, new_plot=y))
         w.show()
 
         graph_list = self.management.graphs.list()
@@ -415,42 +476,36 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
     @QtCore.pyqtSlot(QtWidgets.QMdiSubWindow, name='on_area_subWindowActivated')
     def change_window(self, wd):
         """ Called every time focus moves from or to a subwindow. Returns None if current focus is not on a subwindow"""
-        if wd is not None:
-            if self.current_graph_widget is not None:
-                self.current_graph_widget.closable = True
+        if wd is None:
+            return
 
-                if self.ptsselectwidget.isVisible():
-                    self._select_ptswidget(False, False, False)
+        if self.current_graph_widget is not None:
+            self.current_graph_widget.closable = True
 
-                if self.fit_dialog.isVisible():
-                    self._select_fitwidget(False, False)
-
-            self.current_graph_widget = wd.widget()
-            self.management.current_graph = wd.widget().id
-            self.current_plotitem = self.current_graph_widget.graphic
-
-            self.change_mouse_mode(self.actionMouse_behaviour.isChecked())
-
-            pick = False
-            block = False
             if self.ptsselectwidget.isVisible():
-                pick, block = self._select_ptswidget(True, pick, block)
+                self._select_ptswidget(False, False, False)
+
             if self.fit_dialog.isVisible():
-                block = self._select_fitwidget(True, block)
+                self._select_fitwidget(False, False)
 
-            self._set_pick_block(pick, block)
+        self.current_graph_widget = wd.widget()
+        self.management.current_graph = wd.widget().id
+        self.current_plotitem = self.current_graph_widget.graphic
 
-            self.datawidget.tree.blockSignals(True)
-            self.datawidget.tree.highlight(self.management.current_graph)
-            self.datawidget.tree.blockSignals(False)
+        self.change_mouse_mode(self.actionMouse_behaviour.isChecked())
 
-    @QtCore.pyqtSlot(name='on_actionCascade_windows_triggered')
-    @QtCore.pyqtSlot(name='on_actionTile_triggered')
-    def change_window_size(self):
-        if self.sender() == self.actionCascade_windows:
-            self.area.cascadeSubWindows()
-        elif self.sender() == self.actionTile:
-            self.area.tileSubWindows()
+        pick = False
+        block = False
+        if self.ptsselectwidget.isVisible():
+            pick, block = self._select_ptswidget(True, pick, block)
+        if self.fit_dialog.isVisible():
+            block = self._select_fitwidget(True, block)
+
+        self._set_pick_block(pick, block)
+
+        self.datawidget.tree.blockSignals(True)
+        self.datawidget.tree.highlight(self.management.current_graph)
+        self.datawidget.tree.blockSignals(False)
 
     @QtCore.pyqtSlot(name='on_actionChange_datatypes_triggered')
     def type_change_dialog(self):
@@ -474,7 +529,6 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             'signal': (self.editsignalwidget, 'Signals'),
             'pick': (self.ptsselectwidget, 'Pick points'),
             'fit': (self.fit_dialog, 'Fit'),
-            'drawing': (self.drawingswidget, 'Draw'),
             'integrate': (self.integralwidget, 'Integrate'),
         }[mode]
 
@@ -510,7 +564,6 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self._select_valuewidget(widget == self.valuewidget)
         pick_required, block_window = self._select_t1tauwidget(widget == self.t1tauwidget, pick_required, block_window)
         block_window = self._select_fitwidget(widget == self.fit_dialog, block_window)
-        self._select_drawingswidget(widget == self.drawingswidget)
         pick_required = self._select_integralwidget(widget == self.integralwidget, pick_required, block_window)
 
         self._set_pick_block(pick_required, block_window)
@@ -526,10 +579,12 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             self.ptsselectwidget.connected_figure = self.management.current_graph
             pick_required = True
         else:
-            if self.ptsselectwidget.connected_figure:
+            if self.ptsselectwidget.connected_figure in self.management.graphs:
                 g = self.management.graphs[self.ptsselectwidget.connected_figure]
                 for line in self.ptsselectwidget.pts_lines:
                     g.remove_external(line)
+            else:
+                self.ptsselectwidget.connected_figure = None
             # self.ptsselectwidget.clear()
 
         return pick_required, block_window
@@ -542,9 +597,12 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
                 self.management.graphs[current_graph].add_external(self.valuewidget.selection_real)
                 self.management.graphs[current_graph].add_external(self.valuewidget.selection_imag)
         else:
-            if self.valuewidget.connected_figure is not None:
-                self.management.graphs[self.valuewidget.connected_figure].remove_external(self.valuewidget.selection_real)
-                self.management.graphs[self.valuewidget.connected_figure].remove_external(self.valuewidget.selection_imag)
+            if self.valuewidget.connected_figure in self.management.graphs:
+                conn_fig = self.valuewidget.connected_figure
+                self.management.graphs[conn_fig].remove_external(self.valuewidget.selection_real)
+                self.management.graphs[conn_fig].remove_external(self.valuewidget.selection_imag)
+            else:
+                self.valuewidget.connected_figure = None
 
     def _select_integralwidget(self, onoff: bool, pick_required: bool, block_window: bool) -> tuple[bool, bool]:
         if self.current_graph_widget is None:
@@ -558,11 +616,13 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             pick_required = True
             block_window = True
         else:
-            if self.integralwidget.connected_figure:
+            if self.integralwidget.connected_figure in self.management.graphs:
                 g = self.management.graphs[self.integralwidget.connected_figure]
                 for line in self.integralwidget.lines:
                     g.remove_external(line[0])
                     g.remove_external(line[1])
+            else:
+                self.integralwidget.connected_figure = None
             self.integralwidget.clear()
 
         return pick_required, block_window
@@ -591,24 +651,19 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             pick_required = True
             block_window = True
         else:
-            if self.t1tauwidget.connected_figure:
+            if self.t1tauwidget.connected_figure in self.management.graphs:
                 g = self.management.graphs[self.t1tauwidget.connected_figure]
                 g.remove_external(self.t1tauwidget.min_pos)
                 g.remove_external(self.t1tauwidget.parabola)
+            else:
+                self.t1tauwidget.connected_figure = None
 
         return pick_required, block_window
 
-    def _select_drawingswidget(self, onoff):
-        if onoff:
-            if self.drawingswidget.graphs is None:
-                self.drawingswidget.graphs = self.management.graphs
-            self.drawingswidget.update_tree()
-        else:
-            self.drawingswidget.clear()
-
     @QtCore.pyqtSlot(str)
     def get_data(self, key: str):
-        self.sender().set_data(self.management[key])
+        if hasattr(self.sender(), 'set_data'):
+            self.sender().set_data(self.management[key])
 
     @QtCore.pyqtSlot(name='on_actionCalculateT1_triggered')
     def show_t1calc_dialog(self):
@@ -650,10 +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):
@@ -682,6 +740,14 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
         self.eval.exec()
 
+    @QtCore.pyqtSlot(name='on_actionBinning_triggered')
+    def open_binning(self):
+        dialog = BinningWindow(self)
+        res = dialog.exec()
+        if res:
+            digits = float(dialog.spinbox.text())
+            self.management.binning(digits)
+
     @QtCore.pyqtSlot(name='on_actionDerivation_triggered')
     # @QtCore.pyqtSlot(name='on_actionIntegration_triggered')
     @QtCore.pyqtSlot(name='on_actionFilon_triggered')
@@ -718,10 +784,11 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
         self.datawidget.set_name(sid, self.management[sid].name)
 
-    @QtCore.pyqtSlot(str)
-    def delete_data(self, sid):
-        if self.valuewidget.shown_set == sid:
-            self.tabWidget.setCurrentIndex(0)
+    @QtCore.pyqtSlot(list)
+    def delete_data(self, sid: list[str]):
+        for key in sid:
+            if self.valuewidget.shown_set == key:
+                self.tabWidget.setCurrentIndex(0)
 
         self.datawidget.remove_item(sid)
 
@@ -743,29 +810,22 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
                 editor.finished.connect(self.management.apply)
                 editor.exec()
 
-    @QtCore.pyqtSlot(str)
-    def do_preview(self, mode):
+    @QtCore.pyqtSlot()
+    def do_preview(self):
+        dialog = QPreviewDialog(self)
 
-        if mode == 'ap':
-            dialog = QApodDialog(parent=self)
-        elif mode == 'ph':
-            dialog = QPhasedialog(parent=self)
-        else:
-            raise ValueError('Unknown preview mode %s' % str(mode))
-
-        dialog.setRange(*self.current_graph_widget.ranges, self.current_graph_widget.log)
+        success = True
 
         for sid in self.current_graph_widget.active:
             data_mode = self.management[sid].mode
-            tobeadded = False
-            if (data_mode == 'fid') or (data_mode == 'spectrum' and mode == 'ph'):
-                tobeadded = True
+            if data_mode in ('fid', 'spectrum'):
+                success = dialog.add_data(self.management[sid].data)
 
-            if tobeadded:
-                dialog.add_data(*self.management.get_data(sid, xy_only=True))
+                if not success:
+                    break
 
-        if dialog.exec() == QtWidgets.QDialog.Accepted:
-            self.management.apply(mode, dialog.get_value())
+        if success and dialog.exec() == QtWidgets.QDialog.Accepted:
+            self.management.edit_signals(dialog.get_value())
 
     @QtCore.pyqtSlot(name='on_actionMove_between_plots_triggered')
     def move_sets_dialog(self):
@@ -802,10 +862,6 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
     def item_from_graph(self, item, graph_id):
         self.management.graphs[graph_id].remove_external(item)
 
-    def closeEvent(self, evt):
-        # self._write_settings()
-        self.close()
-
     @QtCore.pyqtSlot(int)
     def request_data(self, idx):
         idd = self.datawidget.get_indexes(idx=idx-1)
@@ -816,6 +872,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         except KeyError:
             ret_val = None
 
+        # noinspection PyUnresolvedReferences
         self.sender().receive_data(ret_val)
 
         return ret_val
@@ -831,7 +888,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             self.t1tauwidget.t1min_picked(pos)
 
         elif w == self.integralwidget:
-            region, integral_plot  = self.integralwidget.add(pos)
+            region, integral_plot = self.integralwidget.add(pos)
             self.current_graph_widget.add_external(region)
             self.current_graph_widget.add_external(integral_plot)
 
@@ -844,30 +901,29 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             self.fit_dialog.load(self.management.active_sets)
             for item in self.fit_dialog.preview_lines:
                 self.current_graph_widget.add_external(item)
-            if self.action_custom_range.isChecked():
-                self.current_graph_widget.add_external(self.fitregion)
+            if self.action_custom_range.isChecked() or self.actionExclude_region.isChecked():
+                self.current_graph_widget.add_external(self.fit_toolbar.region)
 
             block_window = True
         else:
             for item in self.fit_dialog.preview_lines:
                 self.current_graph_widget.remove_external(item)
-            self.current_graph_widget.remove_external(self.fitregion)
+            self.current_graph_widget.remove_external(self.fit_toolbar.region)
 
         return block_window
 
     @QtCore.pyqtSlot(QtWidgets.QAction)
     def change_fit_limits(self, action: QtWidgets.QAction):
-        if action == self.action_custom_range and self.fit_dialog.isVisible():
-            self.current_graph_widget.add_external(self.fitregion)
+        if self.current_graph_widget is None:
+            return
+
+        if action in [self.action_custom_range, self.actionExclude_region] and self.fit_dialog.isVisible():
+            self.current_graph_widget.add_external(self.fit_toolbar.region)
         else:
-            self.current_graph_widget.remove_external(self.fitregion)
+            self.current_graph_widget.remove_external(self.fit_toolbar.region)
 
     def start_fit(self, parameter, links, fit_options):
-        fit_options['limits'] = {
-            self.action_no_range: 'none',
-            self.action_x_range: 'x',
-            self.action_custom_range: self.fitregion.getRegion()
-        }[self.ac_group2.checkedAction()]
+        fit_options['limits'] = self.fit_toolbar.get_limit()
 
         fit_options['fit_mode'] = {
             self.action_lm_fit: 'lsq',
@@ -875,12 +931,18 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             self.action_odr_fit: 'odr'
         }[self.ac_group.checkedAction()]
 
-        self.fit_dialog.fit_button.setEnabled(False)
-        self.management.start_fit(parameter, links, fit_options)
+        fit_is_ready = self.management.prepare_fit(parameter, links, fit_options)
+        if fit_is_ready:
+            self.management.start_fit()
+            self.fit_dialog.fit_button.setEnabled(False)
+            self.status.setText('Fit running...'.format(self.management.fitter.step))
+            self.fit_timer.start(500)
 
     @QtCore.pyqtSlot(dict, int, bool)
     def show_fit_preview(self, funcs: dict, num: int, show: bool):
-        if self.fit_dialog.connected_figure is None:
+        if not self.fit_dialog.connected_figure:
+            logger.warning(f'Fit dialog is not connected graph: Fit {self.fit_dialog.connected_figure}, '
+                           f'current graph: {self.management.current_graph} ({self.management.current_graph in self.management.graphs})')
             return
 
         g = self.management.graphs[self.fit_dialog.connected_figure]
@@ -897,20 +959,27 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             for item in self.fit_dialog.preview_lines:
                 g.add_external(item)
 
-    @QtCore.pyqtSlot(list)
-    def show_fit_results(self, results: list):
+    @QtCore.pyqtSlot(list, dict)
+    def show_fit_results(self, results: list, sub_colors: dict[str, tuple[float, float, float]]):
         self.fit_dialog.fit_button.setEnabled(True)
+        self.fit_timer.stop()
+        self.status.setText('')
         if results:
-            res_dialog = QFitResult(results, self.management, parent=self)
-            res_dialog.add_graphs(self.management.graphs.list())
-            res_dialog.closed.connect(self.accepts_fit)
-            res_dialog.redoFit.connect(self.management.redo_fits)
-            res_dialog.show()
+            if self.fitresult_dialog is None:
+                self.fitresult_dialog = QFitResult(results, sub_colors, self.management, parent=self)
+                self.fitresult_dialog.add_graphs(self.management.graphs.list())
+                self.fitresult_dialog.closed.connect(self.accepts_fit)
+                self.fitresult_dialog.redoFit.connect(self.management.redo_fits)
+            else:
+                self.fitresult_dialog(results, sub_colors)
+                self.fitresult_dialog.add_graphs(self.management.graphs.list())
+            self.fitresult_dialog.show()
 
-    @QtCore.pyqtSlot(dict, list, str, bool, dict)
-    def accepts_fit(self, res: dict, opts: list, param_graph: str, show_fit: bool, parts: dict) -> None:
+    @QtCore.pyqtSlot(dict, list, str, bool, bool, list)
+    def accepts_fit(self, res: dict, opts: list, param_graph: str,
+                    show_fit: bool, parts: bool, extrapolate: list) -> None:
         self.fit_dialog.set_parameter(res)
-        self.management.make_fits(res, opts, param_graph, show_fit, parts)
+        self.management.make_fits(res, opts, param_graph, show_fit, parts, extrapolate)
 
     @QtCore.pyqtSlot(name='on_actionFunction_editor_triggered')
     def edit_models(self):
@@ -919,9 +988,19 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
             self.editor = QUsermodelEditor(config_paths() / 'usermodels.py', parent=self)
             self.editor.modelsChanged.connect(lambda: self.fit_dialog.read_and_load_functions())
-            self.editor.setWindowModality(QtCore.Qt.ApplicationModal)
+            self.editor.setWindowModality(QtCore.Qt.WindowModality.ApplicationModal)
         self.editor.show()
 
+    @QtCore.pyqtSlot(list)
+    def extend_fit(self, sets: list):
+        w = FitExtension(self)
+        res = w.exec()
+        if res:
+            p = w.values
+            spacefunc = geomspace if p[3] else linspace
+            x = spacefunc(p[0], p[1], num=p[2])
+            self.management.extend_fits(sets, x)
+
     @QtCore.pyqtSlot(name='on_action_create_fit_function_triggered')
     def open_fitmodel_wizard(self):
         from ..fit.function_creation_dialog import QUserFitCreator
@@ -931,7 +1010,6 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
         helper.show()
 
-
     @QtCore.pyqtSlot(name='on_actionShift_triggered')
     def shift_dialog(self):
         s = QShift(self)
@@ -945,9 +1023,10 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
     @staticmethod
     @QtCore.pyqtSlot(name='on_actionDocumentation_triggered')
     def open_doc():
-        docpath = '/autohome/dominik/auswerteprogramm3/doc/_build/html/index.html'
-        import webbrowser
-        webbrowser.open(docpath)
+        pass
+        # docpath = '/autohome/dominik/auswerteprogramm3/doc/_build/html/index.html'
+        # import webbrowser
+        # webbrowser.open(docpath)
 
     def dropEvent(self, evt):
         if evt.mimeData().hasUrls():
@@ -976,13 +1055,13 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         if self.sender() == self.actionLife:
             from ..lib.gol import QGameOfLife
             game = QGameOfLife(parent=self)
-            game.setWindowModality(QtCore.Qt.NonModal)
+            game.setWindowModality(QtCore.Qt.WindowModality.NonModal)
             game.show()
 
         elif self.sender() == self.actionMine:
             from ..lib.stuff import QMines
             game = QMines(parent=self)
-            game.setWindowModality(QtCore.Qt.NonModal)
+            game.setWindowModality(QtCore.Qt.WindowModality.NonModal)
             game.show()
 
         else:
@@ -1033,3 +1112,32 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
         QLog(parent=self).show()
 
+    def autosave(self) -> bool:
+        self.status.setText('Autosave...')
+        success = NMRWriter(self.management.graphs, self.management.data).export(self.__backup_path.with_suffix('.nmr.0'))
+
+        if success:
+            self.__backup_path.with_suffix('.nmr.0').rename(self.__backup_path)
+
+        self.status.setText('')
+
+        return success
+
+    @QtCore.pyqtSlot(name='on_actionCreate_starter_triggered')
+    def create_starter(self):
+        make_starter(os.getenv('APPIMAGE'))
+
+    @QtCore.pyqtSlot(name='on_actionAbout_triggered')
+    def show_version(self):
+        from nmreval.version import __version__
+        QtWidgets.QMessageBox.about(self, 'Version', f'Build date of AppImage: {__version__}')
+
+    @QtCore.pyqtSlot(name='on_actionTNMH_model_triggered')
+    @QtCore.pyqtSlot(name='on_actionTNMH_triggered')
+    def show_tg_dialog(self):
+        if self._tg_dialog is None:
+            self._tg_dialog = TgCalculator(self.management, parent=self)
+            self._tg_dialog.newData.connect(self.management.addTg)
+        else:
+            self._tg_dialog()
+        self._tg_dialog.show()

src/gui_qt/main/management.py

@@ -4,6 +4,8 @@ import pathlib
 import re
 import uuid
 
+import numpy as np
+
 from nmreval.fit import data as fit_d
 from nmreval.fit.model import Model
 from nmreval.fit.result import FitResult
@@ -16,6 +18,7 @@ from nmreval.math.smooth import smooth
 from nmreval.nmr.relaxation import Relaxation
 
 from ..Qt import QtCore, QtWidgets
+from ..lib import Relations
 from ..lib.undos import *
 from ..data.container import *
 from ..io.filereaders import QFileReader
@@ -55,11 +58,18 @@ class GraphDict(OrderedDict):
     def list(self):
         return [(k, v.title) for k, v in self.items()]
 
-    def active(self, key: str):
-        if key:
-            return [(self._data[i].id, self._data[i].name) for i in self[key]]
-        else:
+    def active(self, key: str, return_val: str = 'both'):
+        if not key:
             return []
+        else:
+            if return_val == 'both':
+                return [(self._data[i].id, self._data[i].name) for i in self[key]]
+            elif return_val == 'id':
+                return [self._data[i].id for i in self[key]]
+            elif return_val == 'name':
+                return [self._data[i].name for i in self[key]]
+            else:
+                raise ValueError(f'return_val got wrong value {return_val!r}')
 
     def current_sets(self, key: str):
         if key:
@@ -72,10 +82,10 @@ class UpperManagement(QtCore.QObject):
     newGraph = QtCore.pyqtSignal()
     restoreGraph = QtCore.pyqtSignal(str)
     deleteGraph = QtCore.pyqtSignal(str)
-    newData = QtCore.pyqtSignal(list, str)
-    deleteData = QtCore.pyqtSignal(str)
+    newData = QtCore.pyqtSignal([list, str], [list, str, bool])
+    deleteData = QtCore.pyqtSignal(list)
     dataChanged = QtCore.pyqtSignal(str)
-    fitFinished = QtCore.pyqtSignal(list)
+    fitFinished = QtCore.pyqtSignal(list, dict)
     stopFit = QtCore.pyqtSignal()
     properties_collected = QtCore.pyqtSignal(dict)
     unset_state = QtCore.pyqtSignal(list)
@@ -108,7 +118,7 @@ class UpperManagement(QtCore.QObject):
         self.counter = 0
         self.data = OrderedDict()
         self.window = window
-        self.current_graph = ''
+        self.current_graph = None
         self.graphs = GraphDict(self.data)
         self.namespace = None
         self.undostack = QtWidgets.QUndoStack()
@@ -145,6 +155,10 @@ class UpperManagement(QtCore.QObject):
     def active_sets(self):
         return self.graphs.active(self.current_graph)
 
+    @property
+    def active_id(self):
+        return self.graphs.active(self.current_graph, return_val='id')
+
     def get_attributes(self, graph_id: str, attr: str) -> dict[str, Any]:
         return {self.data[i].id: getattr(self.data[i], attr) for i in self.graphs[graph_id].sets}
 
@@ -178,7 +192,10 @@ class UpperManagement(QtCore.QObject):
             graph.active = active
             graph.listWidget.blockSignals(True)
             for i, l in enumerate(g['in_legend']):
-                graph.listWidget.item(i).setCheckState(l)
+                try:
+                    graph.listWidget.item(i).setCheckState(QtCore.Qt.Checked if l else QtCore.Qt.Unchecked)
+                except AttributeError:
+                    pass
             graph.listWidget.blockSignals(False)
 
             #  set unchecked in tree and hide/show in plot
@@ -229,9 +246,17 @@ class UpperManagement(QtCore.QObject):
         for k in plotkeys:
             self.data[k].graph = gid
 
-    @QtCore.pyqtSlot(str)
-    def plot_from_graph(self, key: str):
-        self.graphs[self.data[key].graph].remove(key)
+    @QtCore.pyqtSlot(list)
+    def plot_from_graph(self, key: list[str]):
+        sort_graph = {}
+        for sid in key:
+            v = self.data[sid].graph
+            if v not in sort_graph:
+                sort_graph[v] = []
+            sort_graph[v].append(sid)
+
+        for gid, sets in sort_graph.items():
+            self.graphs[gid].remove(sets)
 
     @QtCore.pyqtSlot(list, str, str)
     def move_sets(self, sets: list, dest: str, src: (str|list), pos: int = -1):
@@ -254,13 +279,16 @@ class UpperManagement(QtCore.QObject):
 
     @QtCore.pyqtSlot()
     @QtCore.pyqtSlot(list, str)
-    def copy_sets(self, sets: list = None, src: str = None):
-        if sets is None:
-            sets = self.graphs[self.current_graph].active[:]
-
+    def copy_sets(self, sets: list = None, src: str = None, dest: str = None):
         if src is None:
             src = self.current_graph
 
+        if sets is None:
+            sets = self.graphs[src].active[:]
+
+        if dest is None:
+            dest = src
+
         new_ids = []
         for s in sets:
             copy_of_s = self.data[s].copy(full=True)
@@ -268,12 +296,26 @@ class UpperManagement(QtCore.QObject):
             new_ids.append(copy_of_s.id)
             self.data[copy_of_s.id] = copy_of_s
 
-        self.newData.emit(new_ids, src)
+        self.newData.emit(new_ids, dest)
 
         return new_ids
 
+    def copy_graph(self, gid):
+        # Use state of old graph but removes actual references to old graph
+        src_state = self.graphs[gid].get_state()
+        src_state.pop('id')
+        src_state['children'] = []
+        src_state['active'] = []
+
+        new_graph = QGraphWindow.set_state(src_state)
+        self.graphs[new_graph.id] = new_graph
+        self.restoreGraph.emit(new_graph.id)
+
+        self.copy_sets(src=gid, dest=new_graph.id)
+
     @QtCore.pyqtSlot(list)
     @QtCore.pyqtSlot(str)
+    @QtCore.pyqtSlot()
     def delete_sets(self, rm_sets: list = None):
         rm_graphs = []
 
@@ -282,12 +324,29 @@ class UpperManagement(QtCore.QObject):
 
         self.undostack.beginMacro('Delete')
 
+        rm_set_by_graph = {}
+
         for k in rm_sets[::-1]:
             if k in self.data:
-                cmd = DeleteCommand(self.data, k, self.newData, self.deleteData)
-                self.undostack.push(cmd)
-            else:
+                parent_graph = self.data[k].graph
+                if parent_graph not in rm_set_by_graph:
+                    rm_set_by_graph[parent_graph] = set()
+
+                rm_set_by_graph[parent_graph].add(k)
+
+            elif k in self.graphs:
                 rm_graphs.append(k)
+                if k not in rm_set_by_graph:
+                    rm_set_by_graph[k] = set()
+                for ss in self.graphs[k].sets:
+                    rm_set_by_graph[k].add(ss)
+
+            else:
+                logger.warning(f'delete_sets: {k} is not in data or graph found')
+
+        for gid, sid_list in rm_set_by_graph.items():
+            cmd = DeleteCommand(self.data, list(sid_list), self.graphs, gid, self.newData, self.deleteData)
+            self.undostack.push(cmd)
 
         for k in rm_graphs:
             cmd = DeleteGraphCommand(self.graphs, k, self.restoreGraph, self.deleteGraph)
@@ -304,6 +363,7 @@ class UpperManagement(QtCore.QObject):
         group_set = set()
         name_set = set()
         value_set = set()
+        graph_set = set()
 
         if src_sets is None:
             if self.current_graph:
@@ -316,11 +376,12 @@ 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)
             value_set.add(data_i.value)
+            graph_set.add(data_i.graph)
 
         if joined is not None:
             joined.group = '+'.join(group_set)
@@ -331,7 +392,9 @@ class UpperManagement(QtCore.QObject):
             else:
                 joined.value = 0.0
 
-            self.newData.emit([self.add(joined)], self.current_graph)
+            dest_graph = graph_set.pop() if len(graph_set) == 1 else self.current_graph
+
+            self.newData.emit([self.add(joined)], dest_graph)
 
     def get_data(self, sid: str, xy_only: bool = False):
         """
@@ -346,12 +409,16 @@ class UpperManagement(QtCore.QObject):
 
     def change_visibility(self, selected: list, deselected: list):
         """Change status of list of ids after status change in datawidget"""
+        for item_list, func in [(selected, 'show_item'), (deselected, 'hide_item')]:
+            grouping = {}
+            for s in item_list:
+                g = self.data[s].graph
+                if g not in grouping:
+                    grouping[g] = []
+                grouping[g].append(s)
 
-        for s in selected:
-            self.graphs[self.data[s].graph].show_item([s])
-
-        for d in deselected:
-            self.graphs[self.data[d].graph].hide_item([d])
+            for k, v in grouping.items():
+                getattr(self.graphs[k], func)(v)
 
     @QtCore.pyqtSlot(str, str)
     def change_keys(self, identifier: str, name: str):
@@ -361,6 +428,7 @@ class UpperManagement(QtCore.QObject):
             self.graphs[d.graph].update_legend(identifier, name)
         elif identifier in self.graphs:
             self.graphs[identifier].title = name
+            self.graphs.valueChanged.emit()
         else:
             raise KeyError('Unknown ID ' + str(identifier))
 
@@ -375,78 +443,140 @@ class UpperManagement(QtCore.QObject):
             self.undostack.push(single_undo)
         self.undostack.endMacro()
 
-    def cut(self):
+    def edit_signals(self: UpperManagement, args: list[tuple]) -> None:
+        self.undostack.beginMacro('Edit signals')
+        for sid in self.graphs[self.current_graph]:
+            single_undo = EditCommand(self.data[sid], *args)
+            self.undostack.push(single_undo)
+        self.undostack.endMacro()
+
+    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):
         for d in self.data.values():
             d.mask = np.ones_like(d.mask, dtype=bool)
 
-    def start_fit(self, parameter: dict, links: list, fit_options: dict):
+    def prepare_fit(self, parameter: dict, links: list, fit_options: dict) -> bool:
         if self._fit_active:
-            return
+            return False
 
         self.__fit_options = (parameter, links, fit_options)
 
-        fitter = FitRoutine()
+        self.fitter = FitRoutine()
         models = {}
         fit_limits = fit_options['limits']
         fit_mode = fit_options['fit_mode']
-        we = fit_options['we']
+        we_option = fit_options['we']
 
-        for model_id, model_p in parameter.items():
-            m = Model(model_p['func'])
-            models[model_id] = m
+        self.fitter.fitmethod = fit_mode
 
-            m_complex = model_p['complex']
+        # sets are not in active order but in order they first appeared in fit dialog
+        # iterate over order of set id in active order and access parameter inside loop
+        # instead of directly looping
+        list_ids = list(self.active_id)
 
-            for set_id, set_params in model_p['parameter'].items():
-                data_i = self.data[set_id]
-                if we.lower() == 'deltay':
-                    we = data_i.y_err**2
+        # all-encompassing error catch
+        try:
+            for model_id, model_p in parameter.items():
+                m = model_p['func']
+                models[model_id] = m
 
-                if m_complex is None or m_complex == 1:
-                    _y = data_i.y.real
-                elif m_complex == 2 and np.iscomplexobj(data_i.y):
-                    _y = data_i.y.imag
-                else:
-                    _y = data_i.y
+                m_complex = model_p['complex']
 
-                _x = data_i.x
+                for set_id in list_ids:
+                    if set_id not in model_p['data_parameter']:
+                        continue
 
-                if fit_limits == 'none':
-                    inside = slice(None)
-                elif fit_limits == 'x':
-                    x_lim, _ = self.graphs[self.current_graph].ranges
-                    inside = np.where((_x >= x_lim[0]) & (_x <= x_lim[1]))
-                else:
-                    inside = np.where((_x >= fit_limits[0]) & (_x <= fit_limits[1]))
+                    try:
+                        data_i = self.data[set_id]
+                    except KeyError as e:
+                        raise KeyError(f'{set_id} not found') from e
 
-                if isinstance(we, str):
-                    d = fit_d.Data(_x[inside], _y[inside], we=we, idx=set_id)
-                else:
-                    d = fit_d.Data(_x[inside], _y[inside], we=we[inside], idx=set_id)
+                    set_params = model_p['data_parameter'][set_id]
 
-                d.set_model(m)
-                d.set_parameter(set_params[0], var=model_p['var'],
-                                lb=model_p['lb'], ub=model_p['ub'],
-                                fun_kwargs=set_params[1])
+                    if we_option.lower() == 'deltay':
+                        we = data_i.y_err**2
+                    else:
+                        we = we_option
 
-                fitter.add_data(d)
+                    if m_complex is None or m_complex == 1:
+                        # model is not complex: m_complex = None
+                        # model is complex, fit real part: m_complex = 1
+                        _y = data_i.y.real
+                        data_complex = 1
+                    elif m_complex == 2:
+                        # model is complex, fit imag part: m_complex = 2
+                        if np.iscomplexobj(data_i.y):
+                            # data is complex, use imag part
+                            _y = data_i.y.imag
+                            data_complex = 2
+                        else:
+                            # data is real
+                            _y = data_i.y
+                            data_complex = 1
+                    else:
+                        # model is complex, fit complex: m_complex = 0
+                        # use data as given (complex or not)
+                        _y = data_i.y
+                        data_complex = 0
 
-            model_globs = model_p['glob']
-            if model_globs:
-                m.set_global_parameter(**model_p['glob'])
+                    _x = data_i.x
 
-        for links_i in links:
-            fitter.set_link_parameter((models[links_i[0]], links_i[1]),
-                                      (models[links_i[2]], links_i[3]))
+                    # options for fit limits 'none', 'x', ('in', custom region), ('out', excluded region)
+                    if fit_limits == 'none':
+                        inside = slice(None)
+                    elif fit_limits == 'x':
+                        x_lim, _ = self.graphs[self.current_graph].ranges
+                        inside = np.where((_x >= x_lim[0]) & (_x <= x_lim[1]))
+                    elif fit_limits[0] == 'in':
+                        inside = np.where((_x >= fit_limits[1][0]) & (_x <= fit_limits[1][1]))
+                    else:
+                        inside = np.where((_x < fit_limits[1][0]) | (_x > fit_limits[1][1]))
 
+                    try:
+                        if isinstance(we, str):
+                            d = fit_d.Data(_x[inside], _y[inside], we=we, idx=set_id, complex_type=data_complex)
+                        else:
+                            d = fit_d.Data(_x[inside], _y[inside], we=we[inside], idx=set_id, complex_type=data_complex)
+                    except Exception as e:
+                        raise Exception(f'Setting data failed for {data_i.name}') from e
+
+                    d.set_model(m)
+                    try:
+                        d.set_parameter(set_params[0], fun_kwargs=set_params[1])
+                    except Exception as e:
+                        raise Exception('Setting parameter failed') from e
+
+                    self.fitter.add_data(d)
+
+            for links_i in links:
+                self.fitter.set_link_parameter((models[links_i[0]], links_i[1]),
+                                               (models[links_i[2]], links_i[3]))
+            return True
+
+        except Exception as e:
+            logger.error(f'Fit preparation failed with error: {e.args}')
+            QtWidgets.QMessageBox.warning(QtWidgets.QWidget(),
+                                          'Fit prep failed',
+                                          f'Fit preparation failed:\n'
+                                          'Message:\n'
+                                          f'{e.args}:\n')
+            return False
+
+    def start_fit(self):
         with busy_cursor():
-            self.fit_worker = FitWorker(fitter, fit_mode)
+            self.fit_worker = FitWorker(self.fitter)
             self.fit_thread = QtCore.QThread()
             self.fit_worker.moveToThread(self.fit_thread)
 
@@ -462,13 +592,25 @@ class UpperManagement(QtCore.QObject):
 
     @QtCore.pyqtSlot(list, bool)
     def end_fit(self, result: list, success: bool):
-        print('FIT FINISHED')
         if success:
-            self.fitFinished.emit(result)
+            logger.info('Successful fit')
+
+            sub_colors = {}
+            for k, v in self.__fit_options[0].items():
+                sub_colors.update({set_id: v['color'] for set_id in v['data_parameter']})
+
+            self.fitFinished.emit(result, sub_colors)
+
         else:
-            QtWidgets.QMessageBox.warning(QtWidgets.QWidget(), 'Fit failed',
-                                          'Fit kaput with exception: \n' + "\n".join(result[0]))
-            self.fitFinished.emit([])
+            e = result[0]
+            logger.exception(e, exc_info=True)
+            QtWidgets.QMessageBox.warning(
+                QtWidgets.QWidget(),
+                'Fit failed',
+                f'Fit kaput with exception: \n\n{e!r}'
+            )
+            self.fitFinished.emit([], {})
+
         self._fit_active = False
 
     @QtCore.pyqtSlot(dict)
@@ -480,9 +622,10 @@ class UpperManagement(QtCore.QObject):
             for set_id, set_parameter in parameter.items():
                 new_values = [v.value for v in res[set_id].parameter.values()]
                 parameter[set_id] = (new_values, set_parameter[1])
-        self.start_fit(*self.__fit_options)
+        if self.prepare_fit(*self.__fit_options):
+            self.start_fit()
 
-    def make_fits(self, res: dict, opts: list, param_graph: str, show_fit: bool, parts: dict) -> None:
+    def make_fits(self, res: dict, opts: list, param_graph: str, show_fit: bool, parts: bool, extrapolate: list) -> None:
         """
 
         Args:
@@ -491,6 +634,7 @@ class UpperManagement(QtCore.QObject):
             param_graph: None if no parameter to plot, '' for new graph, or id of existig graph
             show_fit: plot fit curve?
             parts: key is that of original data, value is list of subplots
+            extrapolate:
 
         """
         f_id_list = []
@@ -503,6 +647,26 @@ class UpperManagement(QtCore.QObject):
             if reject:
                 continue
 
+            if not all(e is None for e in extrapolate):
+                spacefunc = np.geomspace if extrapolate[3] else np.linspace
+
+                xmin = fit.x.min()
+                xmax = fit.x.max()
+
+                len_data = len(fit.x_data)
+                num_pts = 20*len_data-9 if len_data < 51 else 3*len_data
+
+                if extrapolate[0] is not None:
+                    xmin = extrapolate[0]
+                if extrapolate[1] is not None:
+                    xmax = extrapolate[1]
+                if extrapolate[2] is not None:
+                    num_pts = extrapolate[2]
+
+                _x = spacefunc(xmin, xmax, num=num_pts)
+
+                fit = fit.with_new_x(_x)
+
             data_k = self.data[k]
             if delete_prev:
                 tobedeleted.extend([f.id for f in data_k.get_fits()])
@@ -527,18 +691,19 @@ class UpperManagement(QtCore.QObject):
                 f_id_list.append(f_id)
                 data_k.set_fits(f_id)
 
+                if parts:
+                    color_scheme = available_cycles['colorblind']
+                    for subfunc, col in zip(fit.sub(fit.x), cycle(color_scheme)):
+                        subfunc.value = data_k.value
+                        subfunc.group = data_k.group
+                        subfunc.name += data_name
+                        sub_f_id = self.add(subfunc, color=col, linestyle=LineStyle.Dashed, symbol=SymbolStyle.No)
+
+                        self[sub_f_id].add_relation(Relations.isFitPartOf, f_id)
+                        self[f_id].add_relation(Relations.hasFitPart, sub_f_id)
+
+                        f_id_list.append(sub_f_id)
             gid = data_k.graph
-
-            if k in parts and show_fit:
-                color_scheme = available_cycles['colorblind']
-                for subfunc, col in zip(parts[k], cycle(color_scheme)):
-                    subfunc.value = data_k.value
-                    subfunc.group = data_k.group
-                    subfunc.name += data_name
-                    sub_f_id = self.add(subfunc, color=col, linestyle=LineStyle.Dashed, symbol=SymbolStyle.No)
-
-                    f_id_list.append(sub_f_id)
-
         self.delete_sets(tobedeleted)
 
         if accepted and (param_graph != '-1'):
@@ -546,6 +711,27 @@ class UpperManagement(QtCore.QObject):
 
         self.newData.emit(f_id_list, gid)
 
+    def extend_fits(self, set_id: list, x_range: np.ndarray):
+        graphs = {}
+        for sid in set_id:
+            data = self[sid]
+            fit = data.copy(full=True, keep_color=True)
+            fit.data = fit.data.with_new_x(x_range)
+
+            graph_id = data.graph
+            if graph_id not in graphs:
+                graphs[graph_id] = []
+            graphs[graph_id].append(self.add(fit))
+
+            color_scheme = available_cycles['colorblind']
+            for subfunc, col in zip(fit.data.sub(fit.x), cycle(color_scheme)):
+                subfunc.value = fit.value
+                subfunc.group = fit.group
+                graphs[graph_id].append(self.add(subfunc, color=col, linestyle=LineStyle.Dashed, symbol=SymbolStyle.No))
+
+        for k, v in graphs.items():
+            self.newData.emit(v, k)
+
     def make_fit_parameter(self, fit_sets: list[str | FitResult], graph_id: str = None):
         fit_dict = self._collect_fit_parameter(fit_sets)
 
@@ -558,11 +744,11 @@ class UpperManagement(QtCore.QObject):
             if not graph_id:
                 graph_id = ''
 
-            self.newData.emit(p_id_list, graph_id)
+            self.newData[list, str, bool].emit(p_id_list, graph_id, True)
 
     def save_fit_parameter(self, fname: str | pathlib.Path, fit_sets: list[str] = None):
         if fit_sets is None:
-            fit_sets = [s for (s, _) in self.active_sets]
+            fit_sets = [s for s in self.active_id]
 
         for set_id in fit_sets:
             data = self.data[set_id]
@@ -584,12 +770,10 @@ class UpperManagement(QtCore.QObject):
             else:
                 continue
 
-            for key, pvalue in data.parameter.items():
-                name = pvalue.full_name
-                fit_key = key + data.model_name
+            for fit_key, pvalue in data.parameter.items():
 
                 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
 
@@ -609,8 +793,10 @@ class UpperManagement(QtCore.QObject):
                 new_datasets[data_i.group] = [], []
             new_x_axis, _temp = new_datasets[data_i.group]
 
-            new_x_axis.append(data_i.value)
-            _temp.append(data_i.points(params))
+            pts = data_i.points(params)
+            if pts:
+                new_x_axis.append(data_i.value)
+                _temp.append(pts)
 
         key_list = []
         for label, (new_x_axis, _temp) in new_datasets.items():
@@ -626,7 +812,7 @@ class UpperManagement(QtCore.QObject):
                     key = self.add(Points(x=new_x_axis, y=_temp[:, i, 1], y_err=_temp[:, i, 2], name=label))
                     key_list.append(key)
 
-        self.newData.emit(key_list, gid)
+        self.newData[list, str, bool].emit(key_list, gid, True)
 
     @QtCore.pyqtSlot(list)
     def get_properties(self, sid: list) -> dict:
@@ -691,12 +877,67 @@ class UpperManagement(QtCore.QObject):
             new_x = self.data[new_axis[0]].x
 
         new_key = []
+        missed = []
         for ids in data_ids:
-            k = self.add(interpolate(self.data[ids], new_x, xlog=xlog, ylog=ylog, kind=mode, extrapolate=True))
-            new_key.append(k)
+            try:
+                k = self.add(interpolate(self.data[ids], new_x, xlog=xlog, ylog=ylog, kind=mode, extrapolate=True))
+                new_key.append(k)
+            except ValueError:
+                missed.append(self.data[ids].name)
+
+        if missed:
+            missed_str = '\n'.join(missed)
+            _ = QtWidgets.QMessageBox.warning(
+                QtWidgets.QWidget(),
+                'Interpolation failed',
+                f'Interpolation failed for the following sets:\n\n'
+                f'{missed_str}\n\n'
+                f'(Probably because of duplicate x values)'
+            )
 
         self.newData.emit(new_key, dest_graph)
 
+    def binning(self, digits: float):
+        _active = self.graphs[self.current_graph].active
+        new_data = []
+        for sid in _active:
+            key = self.add(self.data[sid].binning(digits=digits))
+            new_data.append(key)
+
+        self.newData.emit(new_data, self.current_graph)
+
+    @QtCore.pyqtSlot(dict, str)
+    def addTg(self, dic: dict, dtype: str):
+        graph_id = self.current_graph if dtype == 'tg' else dic.pop('graph')
+
+        set_id_list = []
+
+        if dtype == 'hodge':
+            for v in dic.values():
+                set_id_list.append(self.add(v))
+
+        else:
+            for k, (data, lines) in dic.items():
+                p: ExperimentContainer = self[k]
+                col = p.plot_real.linecolor
+
+                if data is not None:
+                    set_id_list.append(self.add(data, color=col))
+
+                if dtype == 'tnmh':
+                    if lines is not None:
+                        lines = [lines]
+                    else:
+                        lines = []
+
+                for line in lines:
+                    set_id = self.add(line, color=col)
+                    self[set_id].setLine(style=LineStyle.Dashed)
+                    self[set_id].setSymbol(symbol=SymbolStyle.No)
+                    set_id_list.append(set_id)
+
+        self.newData.emit(set_id_list, graph_id)
+
     @QtCore.pyqtSlot(int, dict)
     def smooth_data(self, npoints, param_kwargs):
         _active = self.graphs[self.current_graph].active
@@ -729,13 +970,10 @@ class UpperManagement(QtCore.QObject):
             d_k = self.data[k]
 
             if copy_data is None:
-                d_k.x = d_k.x*v[1][0] + v[0][0]
-                d_k.y = d_k.y*v[1][1] + v[0][1]
+                d_k.shift_scale(v[0], v[1])
             else:
                 new_data = d_k.copy(full=True)
-                new_data.update({'shift': v[0], 'scale': v[1]})
-                new_data.data.x = new_data.x*v[1][0] + v[0][0]
-                new_data.y = new_data.y*v[1][1] + v[0][1]
+                new_data.shift_scale(v[0], v[1])
 
                 sid = self.add(new_data)
                 sid_list.append(sid)
@@ -831,21 +1069,26 @@ class UpperManagement(QtCore.QObject):
             self.undostack.beginMacro('Evaluate expression')
 
         failures = []
-        for sid in set_ids:
-            data_i = self.data[sid]
-            try:
-                # use a copy of original namespace
-                new_data = data_i.eval_expression(cmds, dict(ns))
-                if overwrite:
-                    cmd = EvalCommand(self.data, sid, new_data, 'Evaluate expression')
-                    self.undostack.push(cmd)
-                else:
-                    new_id = self.copy_sets(sets=[sid])
-                    self.data[new_id[0]].data = new_data
-            except Exception as e:
-                failures.append((data_i, e))
-                print(str(data_i) + ' failed with Exception: ' + ''.join(e.args))
-                continue
+        for i, g in enumerate(self.graphs.values()):
+            for j, sid in enumerate(g.sets):
+
+                if sid not in set_ids:
+                    continue
+
+                data_i = self.data[sid]
+                try:
+                    # use a copy of original namespace
+                    new_data = data_i.eval_expression(cmds, dict(ns), i=i, j=j)
+                    if overwrite:
+                        cmd = EvalCommand(self.data, sid, new_data, 'Evaluate expression')
+                        self.undostack.push(cmd)
+                    else:
+                        new_id = self.copy_sets(sets=[sid])
+                        self.data[new_id[0]].data = new_data
+                except Exception as e:
+                    failures.append((data_i, e))
+                    logger.warning(str(data_i) + ' failed with Exception: ' + ''.join(e.args))
+                    continue
 
         if overwrite:
             self.undostack.endMacro()
@@ -879,9 +1122,9 @@ class UpperManagement(QtCore.QObject):
             self.newData.emit([s_id], graph)
 
         except Exception as err:
-            print('Creation failed with error: ' + ', '.join(err.args))
+            logger.exception('Creation failed with error: ' + ', '.join(err.args))
             err_msg = QtWidgets.QMessageBox(parent=self.sender())
-            err_msg.setText('One or more errors occured during evaluation.')
+            err_msg.setText('One or more errors occurred during evaluation.')
             err_msg.setDetailedText('Creation failed with error: ' + ', '.join(err.args))
             err_msg.exec()
 
@@ -890,7 +1133,7 @@ class UpperManagement(QtCore.QObject):
     def show_statistics(self, mode):
         x, y, = [], []
 
-        for i, _ in self.active_sets:
+        for i in self.active_id:
             _temp = self.data[i]
             try:
                 x.append(float(_temp.name))
@@ -901,7 +1144,7 @@ class UpperManagement(QtCore.QObject):
     @QtCore.pyqtSlot()
     def calc_magn(self):
         new_id = []
-        for k, _ in self.active_sets:
+        for k in self.active_id:
             dataset = self.data[k]
             if isinstance(dataset, SignalContainer):
                 new_value = dataset.copy(full=True)
@@ -913,7 +1156,7 @@ class UpperManagement(QtCore.QObject):
     @QtCore.pyqtSlot()
     def center(self):
         new_id = []
-        for k, _ in self.active_sets:
+        for k in self.active_id:
             new_value = self.data[k].copy(full=True)
             new_value.x -= new_value.x[np.argmax(new_value.y.real)]
             new_id.append(self.add(new_value))
@@ -952,7 +1195,7 @@ class UpperManagement(QtCore.QObject):
     def bds_deriv(self):
         new_sets = []
 
-        for (set_id, _) in self.active_sets:
+        for set_id in self.active_id:
             data_i = self.data[set_id]
             diff = data_i.data.diff(log=True)
             new_data = Points(x=diff.x, y=-np.pi/2*diff.y.real)
@@ -965,13 +1208,14 @@ class UpperManagement(QtCore.QObject):
     def logft(self, **kwargs):
         new_sets = []
         ft_mode = kwargs['ft_mode']
+        return_f = kwargs['return_f']
 
         for set_id in kwargs['sets']:
             data_i = self.data[set_id]
             if ft_mode in ['cos', 'sin']:
-                new_data = Points(*logft(data_i.x, data_i.y, mode=ft_mode))
+                new_data = Points(*logft(data_i.x, data_i.y, mode=ft_mode, return_f=return_f))
             else:
-                new_data = Signal(*logft(data_i.x, data_i.y, mode=ft_mode))
+                new_data = Signal(*logft(data_i.x, data_i.y, mode=ft_mode, return_f=return_f))
 
             new_sets.append(self.add(new_data, color=data_i['color'], symbol=data_i['symbol'], line=data_i['line']))
             self.data[new_sets[-1]].update(data_i.data.meta)
@@ -979,7 +1223,7 @@ class UpperManagement(QtCore.QObject):
         self.newData.emit(new_sets, kwargs['graph'])
 
     def skip_points(self, offset: int, step: int, invert: bool = False, copy: bool = False):
-        for k, _ in self.active_sets:
+        for k in self.active_id:
             src = self.data[k]
             if invert:
                 mask = np.mod(np.arange(offset, src.x.size+offset), step) != 0
@@ -1005,9 +1249,11 @@ class UpperManagement(QtCore.QObject):
         params = opts['pts']
         if len(params) == 4:
             if params[3]:
-                _x = x1 = np.geomspace(params[0], params[1], num=params[2])
+                _x = np.geomspace(params[0], params[1], num=params[2])
+                x1 = np.geomspace(params[0], params[1], num=params[2])
             else:
-                _x = x1 = np.linspace(params[0], params[1], num=params[2])
+                _x = np.linspace(params[0], params[1], num=params[2])
+                x1 = np.linspace(params[0], params[1], num=params[2])
 
             if opts['axis1'] in ['t', 'invt1000']:
                 t_p = opts['t_param']
@@ -1026,21 +1272,23 @@ class UpperManagement(QtCore.QObject):
                 _x = x1 = self.data[params[0]].x
 
         x2 = opts['val2']
-
         sd = opts['spec_dens']
-        sd_param = [self.data[p].y.real if isinstance(p, str) else p for p in opts['sd_param'][0]]
-        sd.convert(_x, *sd_param, from_=opts['tau_type'], to_='raw')
+        sd_param = list(zip(*[self.data[p].y.real if isinstance(p, str) else [p]*len(_x) for p in opts['sd_param'][0]]))
 
         relax = Relaxation()
-        relax.set_distribution(sd, parameter=sd_param, keywords=opts['sd_param'][1])
+        relax.set_distribution(sd, keywords=opts['sd_param'][1])
 
-        cp_param = [self.data[p].y.real if isinstance(p, str) else p for p in opts['cp_param'][0]]
-        relax.set_coupling(opts['coup'], parameter=cp_param, keywords=opts['cp_param'][1])
+        cp_param = list(zip(*[self.data[p].y.real if isinstance(p, str) else [p]*len(_x) for p in opts['cp_param'][0]]))
+        # relax.set_coupling(opts['coup'], parameter=cp_param, keywords=opts['cp_param'][1])
 
-        if opts['out'] == 't1':
-            y = relax.t1(x2, _x)
-        else:
-            y = relax.t2(x2, _x)
+        relax_func = relax.t1 if opts['out'] == 't1' else relax.t2
+        y = np.zeros(_x.size)
+
+        for i in range(_x.size):
+            _x_i = sd.convert(_x[i], *sd_param[i], from_=opts['tau_type'], to_='raw')
+            relax.dist_parameter = sd_param[i]
+            relax.set_coupling(opts['coup'], parameter=cp_param[i], keywords=opts['cp_param'][1])
+            y[i] = relax_func(x2, _x_i)
 
         pts = Points(x1, y, name=sd.name)
         pts.meta.update(opts)
@@ -1134,18 +1382,17 @@ class UpperManagement(QtCore.QObject):
 class FitWorker(QtCore.QObject):
     finished = QtCore.pyqtSignal(list, bool)
 
-    def __init__(self, fitter, mode):
+    def __init__(self, fitter):
         super().__init__()
 
         self.fitter = fitter
-        self.mode = mode
 
     @QtCore.pyqtSlot()
     def run(self):
         try:
-            res = self.fitter.run(mode=self.mode)
+            res = self.fitter.run()
             success = True
         except Exception as e:
-            res = [e.args]
+            res = [e]
             success = False
         self.finished.emit(res, success)

src/gui_qt/math/binning.py

@@ -0,0 +1,21 @@
+from ..Qt import QtWidgets, QtGui
+
+
+class BinningWindow(QtWidgets.QDialog):
+    def __init__(self, parent=None):
+        super().__init__(parent=parent)
+
+        layout = QtWidgets.QFormLayout()
+
+        self.label = QtWidgets.QLabel('Digits (negative values position left of decimal point)')
+        self.spinbox = QtWidgets.QLineEdit()
+        self.spinbox.setValidator(QtGui.QDoubleValidator())
+        self.spinbox.setText('1')
+        layout.addRow(self.label, self.spinbox)
+
+        self.dialogbox = QtWidgets.QDialogButtonBox(QtWidgets.QDialogButtonBox.Ok | QtWidgets.QDialogButtonBox.Cancel)
+        self.dialogbox.accepted.connect(self.accept)
+        self.dialogbox.rejected.connect(self.reject)
+        layout.addWidget(self.dialogbox)
+
+        self.setLayout(layout)

src/gui_qt/math/evaluation.py

@@ -31,13 +31,35 @@ class QEvalDialog(QtWidgets.QDialog, Ui_CalcDialog):
         self.namespace_widget.set_namespace(self.namespace)
 
     def add_data(self, data):
-        self.listWidget.clear()
+        # self.listWidget.clear()
+        tmp = []
+        while self.listWidget.count():
+            tmp.append(self.listWidget.takeItem(0))
+
         for set_id, name in data:
-            item = QtWidgets.QListWidgetItem(name)
-            item.setData(QtCore.Qt.UserRole, set_id)
-            item.setFlags(item.flags() ^ QtCore.Qt.ItemIsEditable)
-            item.setCheckState(QtCore.Qt.Checked)
-            self.listWidget.addItem(item)
+            # search if set was used before
+            new_one = True
+            for i in range(len(tmp)):
+                w = tmp[i]
+                if w.data(QtCore.Qt.UserRole) == set_id:
+                    w.setText(name)
+                    self.listWidget.addItem(w)
+                    tmp.pop(i)
+                    new_one = False
+                    break
+
+            # new set, create item
+            if new_one:
+                item = QtWidgets.QListWidgetItem(name)
+                item.setData(QtCore.Qt.UserRole, set_id)
+                item.setFlags(item.flags() ^ QtCore.Qt.ItemIsEditable)
+                item.setCheckState(QtCore.Qt.Checked)
+                self.listWidget.addItem(item)
+
+        while len(tmp):
+            # delete remaining ListWidgetItems
+            w = tmp.pop()
+            del w
 
     def set_graphs(self, graphs: list):
         self.graph_comboBox.clear()

src/gui_qt/math/integrate_derive.py

@@ -16,16 +16,19 @@ class QDeriveIntegrate(QtWidgets.QDialog, Ui_Dialog):
             self.start_lineedit.setValidator(QtGui.QDoubleValidator())
             self.stop_lineedit.setValidator(QtGui.QDoubleValidator())
             self.ft_comboBox.hide()
+            self.freq_box.hide()
 
         elif self.mode == 'd':
             self.setWindowTitle('Differentiation dialog')
             self.widget.hide()
             self.ft_comboBox.hide()
+            self.freq_box.hide()
 
         elif self.mode == 'l':
             self.setWindowTitle('Logarithmic FT dialog')
             self.log_checkbox.hide()
             self.widget.hide()
+            self.freq_box.show()
 
         else:
             raise ValueError(f'Unknown mode {mode}, use "d", "i", or "l".')
@@ -54,8 +57,10 @@ class QDeriveIntegrate(QtWidgets.QDialog, Ui_Dialog):
         self.stop_lineedit.setEnabled(full_range != QtCore.Qt.Checked)
 
     def get_options(self):
-        opts = {'graph': '' if self.newgraph_checkbox.isChecked() else self.graph_combobox.currentData(),
-                'mode': self.mode, 'sets': []}
+        opts = {
+            'graph': '' if self.newgraph_checkbox.isChecked() else self.graph_combobox.currentData(),
+            'mode': self.mode, 'sets': []
+        }
 
         if self.mode == 'i':
             start = None
@@ -75,6 +80,7 @@ class QDeriveIntegrate(QtWidgets.QDialog, Ui_Dialog):
 
         if self.mode == 'l':
             opts['ft_mode'] = ['cos', 'sin', 'complex'][self.ft_comboBox.currentIndex()]
+            opts['return_f'] = self.freq_box.isChecked()
         else:
             opts['log'] = self.log_checkbox.isChecked()
 

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):
-        success = self.collect_parameter()
-        if success:
-            super().accept()
+    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 and role == self.buttonBox.ButtonRole.AcceptRole:
+                self.close()
+

src/gui_qt/math/smooth.py

@@ -12,10 +12,10 @@ class QSmooth(QtWidgets.QDialog, Ui_SmoothDialog):
 
     @QtCore.pyqtSlot(int, name='on_comboBox_currentIndexChanged')
     def change_mode(self, idx: int):
-        if idx == 2:
+        if idx == 1:
             self.widget.show()
             self.widget_2.hide()
-        elif idx == 3:
+        elif idx == 2:
             self.widget.show()
             self.widget_2.show()
         else:
@@ -29,12 +29,24 @@ class QSmooth(QtWidgets.QDialog, Ui_SmoothDialog):
         idx = self.comboBox.currentIndex()
 
         # this order must match the combobox
-        para['mode'] = ['mean', 'savgol', 'loess', 'median', 'std', 'var', 'max', 'min', 'sum'][idx]
+        para['mode'] = [
+            'mean',
+            'savgol',
+            'loess',
+            'median',
+            'std',
+            'var',
+            'max',
+            'min',
+            'sum',
+        ][idx]
 
-        if idx == 2:
+        # Savitzky-Golay needs also polynomial degree
+        if idx == 1:
             para['deg'] = self.polynom_spinBox.value()
 
-        if idx == 3:
+        # LOESS needs also polynomial degree and number of iterations
+        if idx == 2:
             para['deg'] = self.polynom_spinBox.value()
             para['it'] = self.iter_spinBox.value()
 

src/gui_qt/nmr/t1_from_tau.py

@@ -19,7 +19,7 @@ class QRelaxCalc(QtWidgets.QDialog, Ui_Dialog):
 
         self.graphs = {}
 
-        self.specdens = [ColeCole, ColeDavidson, HavriliakNegami, KWW]
+        self.specdens = [ColeCole, ColeDavidson, HavriliakNegami, KWW, LogGaussian]
         self.coupling = [Quadrupolar, HomoDipolar, Czjzek]
         self.tau_parameter = []
 
@@ -131,7 +131,7 @@ class QRelaxCalc(QtWidgets.QDialog, Ui_Dialog):
                 self.verticalLayout_3.addWidget(_temp)
 
     def get_taus(self, dic: dict):
-        dic['tau_type'] = {0: 'raw', 1: 'mean', 2: 'peak', 3: 'logmean'}[self.xtype_combobox.currentIndex()]
+        dic['tau_type'] = {0: 'raw', 1: 'peak', 2: 'mean', 3: 'logmean'}[self.xtype_combobox.currentIndex()]
         dic['axis1'] = {self.radioButton: 'tau', self.radioButton_2: 'omega',
                         self.radioButton_3: 't', self.radioButton_4: 'invt1000'}[self.buttonGroup.checkedButton()]
 
@@ -199,3 +199,9 @@ class QRelaxCalc(QtWidgets.QDialog, Ui_Dialog):
     def accept(self):
         self.calc_relaxation()
         super().accept()
+
+    @QtCore.pyqtSlot(QtWidgets.QAbstractButton)
+    def on_buttonBox_clicked(self, button: QtWidgets.QAbstractButton):
+        role = self.buttonBox.buttonRole(button)
+        if role == self.buttonBox.ApplyRole:
+            self.calc_relaxation()

src/gui_qt/nmr/t1widget.py

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

src/nmreval/clib/integrate.c

@@ -0,0 +1,158 @@
+/* integrands used in quadrature integration with scipy's LowLevelCallables */
+#include <math.h>
+
+const double KB = 8.617333262145179e-05;
+
+/* FFHS functions */
+double ffhsSD(double x, void *user_data) {
+	double *c = (double *)user_data;
+
+	double omega = c[0];
+	double tau = c[1];
+
+	double u = x*x;
+	double res = u*u * tau;
+
+	res /= 81. + 9.*u - 2.*u*u + u*u*u;
+	res /= u*u + omega*omega * tau*tau;
+	return res;
+}
+
+/* log-gaussian functions */
+double logNormalDist(double tau, double tau0, double sigma) {
+    return exp(- pow((log(tau/tau0) / sigma), 2) / 2.) / sqrt(2*M_PI)/sigma;
+}
+
+double logGaussian_imag_high(double u, void *user_data) {
+	double *c = (double *)user_data;
+
+	double omega = c[0];
+	double tau = c[1];
+	double sigma = c[2];
+
+    double uu = exp(-u);
+    double dist = logNormalDist(1./uu, tau, sigma);
+
+    return dist * omega * uu / (pow(uu, 2) + pow(omega, 2));
+}
+
+double logGaussian_imag_low(double u, void *user_data) {
+	double *c = (double *)user_data;
+
+	double omega = c[0];
+	double tau = c[1];
+	double sigma = c[2];
+
+    double uu = exp(u);
+
+    double dist = logNormalDist(uu, tau, sigma);
+
+    return dist * omega * uu / (1. + pow(omega*uu, 2));
+}
+
+double logGaussian_real_high(double u, void *user_data) {
+	double *c = (double *)user_data;
+
+	double omega = c[0];
+	double tau = c[1];
+	double sigma = c[2];
+
+    double uu = exp(-2.*u);
+    double dist = logNormalDist(exp(uu), tau, sigma);
+
+    return dist * uu / (uu + pow(omega, 2));
+}
+
+double logGaussian_real_low(double u, void *user_data) {
+	double *c = (double *)user_data;
+
+	double omega = c[0];
+	double tau = c[1];
+	double sigma = c[2];
+
+    double uu = exp(u);
+
+    double dist = logNormalDist(uu, tau, sigma);
+
+    return dist / (1. + pow(omega*uu, 2));
+}
+
+double logGaussianCorrelation(double x, void *user_data) {
+    double *c = (double *)user_data;
+
+    double t = c[0];
+	double tau = c[1];
+	double sigma = c[2];
+
+    double uu = exp(x);
+
+    double dist = logNormalDist(uu, tau, sigma);
+
+    return dist * exp(-t/uu);
+}
+
+// functions for distribution of energy
+double normalDist(double x, double x0, double sigma) {
+    return exp(- pow((x-x0) / sigma, 2) / 2.) / sqrt(2 * M_PI) / sigma;
+}
+
+double rate(double tau0, double ea, double t) {
+    return exp(-ea / t / KB) / tau0;
+}
+
+double energyDist_SD(double x, void *user_data) {
+    double *c = (double *)user_data;
+
+    double omega = c[0];
+    double tau0 = c[1];
+    double e_m = c[2];
+    double e_b = c[3];
+    double temp = c[4];
+
+    double r = rate(tau0, x, temp);
+
+    return r/(pow(r, 2) + pow(omega, 2)) * normalDist(x, e_m, e_b);
+}
+
+double energyDistSuscReal(double x, void *user_data) {
+    double *c = (double *)user_data;
+
+    double omega = c[0];
+    double tau0 = c[1];
+    double e_m = c[2];
+    double e_b = c[3];
+    double temp = c[4];
+
+    double r = rate(tau0, x, temp);
+
+    return 1 / (pow(r, 2) + pow(omega, 2)) * normalDist(x, e_m, e_b);
+}
+
+double energyDistSuscImag(double x, void *user_data) {
+    double *c = (double *)user_data;
+
+    double omega = c[0];
+    double tau0 = c[1];
+    double e_m = c[2];
+    double e_b = c[3];
+    double temp = c[4];
+
+    double r = rate(tau0, x, temp);
+
+    return omega * r / (pow(r, 2) + pow(omega, 2)) * normalDist(x, e_m, e_b);
+}
+
+double energyDistCorrelation(double x, void *user_data) {
+    double *c = (double *)user_data;
+
+    double t = c[0];
+    double tau0 = c[1];
+    double e_m = c[2];
+    double e_b = c[3];
+    double temp = c[4];
+
+    double r = rate(tau0, x, temp);
+
+    return normalDist(x, e_m, e_b) * exp(-t * r);
+}
+

src/nmreval/configs.py

@@ -10,19 +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')
 
         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/dsc.py

@@ -1,6 +1,138 @@
+from __future__ import annotations
+
+from typing import Optional
+
+import numpy as np
+from scipy.optimize import fsolve
+from scipy.signal import savgol_filter
+
+try:
+    from scipy.integrate import cumulative_trapezoid
+except ImportError:
+    from scipy.integrate import cumtrapz as cumulative_trapezoid
+from scipy.stats import linregress
+
 from .points import Points
 
+from ..dsc.tnmh_model import TNMH
+
 
 class DSC(Points):
     def __init__(self, x, y, **kwargs):
-        super().__init__(x, y, **kwargs)
+
+        y = np.asarray(y).reshape(np.asarray(x).shape)
+
+        x, unique = np.unique(x, return_index=True)
+        if kwargs.get('y_err', None) is not None:
+            _yerr = np.asarray(kwargs['y_err']).reshape(np.asarray(x).shape)
+            kwargs['y_err'] = _yerr[unique]
+
+        self.tg = {'onset': np.nan, 'mid': np.nan, 'end': np.nan, 'inflection': np.nan, 'fictive': np.nan}
+
+        super().__init__(x, y[unique], **kwargs)
+
+    def get_fictive_cp(self, glass: tuple[float, float], liquid: tuple[float, float]) -> ('DSC', float):
+        min_glass, max_glass = min(glass), max(glass)
+        min_liquid, max_liquid = min(liquid), max(liquid)
+
+        region = self.copy()
+        region.cut(min_glass, max_liquid)
+
+        glass_regime = (min_glass < region.x) & (region.x < max_glass)
+        regress = linregress(region.x[glass_regime], region.y[glass_regime])
+        glass_extrapolation = regress.slope * region.x + regress.intercept
+
+        liquid_regime = (min_liquid < region.x) & (region.x < max_liquid)
+        regress2 = linregress(region.x[liquid_regime], region.y[liquid_regime])
+
+        region.y -= glass_extrapolation
+        real_area = cumulative_trapezoid(region.y, region.x, initial=0)
+        real_area -= real_area[-1]
+
+        t = regress2.intercept - regress.intercept
+        m = regress2.slope - regress.slope
+        c0 = 0.5 * m * region.x.max() ** 2 + t * region.x.max()
+
+        def equiv(_x, _i):
+            return (0.5 * m * _x ** 2 + t * _x - c0) - real_area[_i]
+
+        def equiv_prime(_x, _i):
+            return m * _x + t
+
+        fictive_temperature = np.array(
+            [fsolve(equiv, region.x[i], fprime=equiv_prime, args=(i,))[0] for i in range(len(region.x))])
+
+        t_g_fictive = fictive_temperature[:20].mean()
+        region.y = np.gradient(fictive_temperature, region.x)
+
+        return region, t_g_fictive
+
+    def calculate_tnmh(self, p0: list, glass: tuple[float, float], liquid: tuple[float, float],
+                       tg: float = None, num_points: int = 200, return_fictive: bool = True) \
+            -> ('FitResult', Optional[float], Optional[DSC]):
+
+        dtf_dt, fictive_tg = self.get_fictive_cp(glass, liquid)
+        if tg is None:
+            tg = fictive_tg
+
+        temp_equidist = np.linspace(dtf_dt.x[0], dtf_dt.x[-1], num_points)
+        dtf_dt_equidist = np.interp(temp_equidist, dtf_dt.x, dtf_dt.y)
+
+        from ..fit.minimizer import FitRoutine
+        fitter = FitRoutine()
+        fitter.set_model(TNMH)
+        data = fitter.add_data(temp_equidist, dtf_dt_equidist)
+        data.set_parameter(p0 + [tg, self.value], var=[True] * 4 + [False] * 2, default_bounds=True)
+
+        res = fitter.run()[0]
+
+        if return_fictive:
+            return res, tg, dtf_dt
+        else:
+            return res
+
+    def glass_transition(self, glass, liquid):
+        low_idx = tuple(np.argmin(np.abs(self.x - g)) for g in glass)
+        high_idx = tuple(np.argmin(np.abs(self.x - l)) for l in liquid)
+
+        x = self.x[low_idx[0]:high_idx[1]]
+        y = self.y[low_idx[0]:high_idx[1]]
+
+        win_len = min(len(x) // 20, 51)
+        if win_len % 2 == 0:
+            win_len += 1
+        yy = savgol_filter(y, window_length=win_len, polyorder=1, deriv=1) / np.mean(np.diff(x))
+
+        high_idx = (high_idx[0] - low_idx[0], high_idx[1] - low_idx[0])
+        low_idx = (0, low_idx[1] - low_idx[0])
+
+        inflection = np.argmax(yy)
+
+        p1 = linregress(x[low_idx[0]:low_idx[1]], y[low_idx[0]:low_idx[1]])
+        glass_baseline = p1.slope * x + p1.intercept
+
+        p2 = linregress(x[high_idx[0]:high_idx[1]], y[high_idx[0]:high_idx[1]])
+        liquid_baseline = p2.slope * x + p2.intercept
+
+        tangent_line = yy[inflection] * (x - x[inflection]) + y[inflection]
+
+        onset = np.argmin(np.abs(tangent_line - glass_baseline))
+        end = np.argmin(np.abs(tangent_line - liquid_baseline))
+
+        midpoint = np.argmin(np.abs(y - 0.5 * (liquid_baseline[end] - glass_baseline[onset])))
+        cut_tangent = np.where((tangent_line > y.min() - 1) & (tangent_line < y.max() + 1))
+
+        glass = Points(x, glass_baseline, name=f'Glass baseline ({self.name})', value=self.value)
+        tangent = Points(x[cut_tangent], tangent_line[cut_tangent], name=f'Tangent ({self.name})', value=self.value)
+        liquid = Points(x, liquid_baseline, name=f'Liquid baseline ({self.name})', value=self.value)
+
+        ret_dic = {
+            'onset': (x[onset], glass_baseline[onset]),
+            'midpoint': (x[midpoint], y[midpoint]),
+            'end': (x[end], liquid_baseline[end]),
+            'inflection': (x[inflection], y[inflection]),
+        }
+
+        self.tg.update(ret_dic)
+
+        return ret_dic, glass, liquid, tangent

src/nmreval/data/nmr.py

@@ -62,6 +62,10 @@ class FID(Signal):
 
         return self
 
+    def manual_phase(self, ph0: float = 0., ph1: float = 0., pvt: float = 0):
+        """FID knows only how to phase correct in zeroth order"""
+        super().manual_phase(ph0=ph0)
+
     def fourier(self) -> 'Spectrum':
         ft = np.fft.fftshift(np.fft.fft(self._y)) / self.dx
         freq = np.fft.fftshift(np.fft.fftfreq(self.length, self.dx))

src/nmreval/data/points.py

@@ -1,6 +1,7 @@
 from __future__ import annotations
 
 import copy
+from math import log10
 from numbers import Number, Real
 from pathlib import Path
 from typing import Any, TypeVar
@@ -318,59 +319,80 @@ class Points:
         if pts is None:
             pts = []
 
-        for x in idx:
-            if isinstance(x, tuple):
-                x_idx = np.argmin(np.abs(self._x[self.mask] - (x[0]+x[1])/2))
-                left_b = np.argmin(np.abs(self._x[self.mask] - x[0]))
-                right_b = np.argmin(np.abs(self._x[self.mask] - x[1]))
-            else:
-                x_idx = np.argmin(np.abs(self._x[self.mask]-x))
-                left_b = int(max(0, x_idx - avg_range[0]))
-                right_b = int(min(len(self), x_idx + avg_range[1] + 1))
+        _tmp_x = self._x[self.mask]
+        x_order = np.argsort(_tmp_x)
+        _tmp_x = _tmp_x[x_order]
+        _tmp_y = self._y[self.mask][x_order]
+        _tmp_yerr = self._y_err[self.mask][x_order]
 
-            if left_b < right_b:
-                pts.append([self._x[x_idx], *self._average(avg_mode, x_idx, left_b, right_b)])
-            else:
-                pts.append([self._x[x_idx], self._y[x_idx], self._y_err[x_idx]])
+        if idx is not None:
+            for idx_i in idx:
+                if isinstance(idx_i, tuple):
+                    in_region = np.where((_tmp_x - idx_i[0] > 0) & (idx_i[1] - _tmp_x > 0))[0]
+                    if len(in_region) > 0:
+                        x_idx = in_region[in_region.size//2]
+                        left_b = in_region[0]
+                        right_b = in_region[-1] + 1
+                    else:
+                        continue
+
+                else:
+                    x_idx = np.argmin(np.abs(_tmp_x-idx_i))
+                    left_b = int(max(0, x_idx - avg_range[0]))
+                    right_b = int(min(len(self), x_idx + avg_range[1] + 1))
+
+                if left_b < right_b:
+                    pts.append([_tmp_x[x_idx], *self._average(_tmp_x, _tmp_y, _tmp_yerr, avg_mode, x_idx, left_b, right_b)])
+                else:
+                    pts.append([_tmp_x[x_idx], _tmp_y[x_idx], self._y_err[x_idx]])
 
         if special is not None:
             if special not in ['max', 'min', 'absmax', 'absmin']:
                 raise ValueError('Parameter "special" must be "max", "min", "absmax", "absmin".')
 
             if special == 'max':
-                x_idx = np.argmax(self._y.real[self.mask])
+                x_idx = np.argmax(_tmp_y.real)
             elif special == 'min':
-                x_idx = np.argmax(self._y.real[self.mask])
+                x_idx = np.argmax(_tmp_y.real)
             elif special == 'absmax':
-                x_idx = np.argmax(np.abs(self._y[self.mask]))
+                x_idx = np.argmax(np.abs(_tmp_y))
             else:
-                x_idx = np.argmin(np.abs(self._y[self.mask]))
+                x_idx = np.argmin(np.abs(_tmp_y))
 
             left_b = int(max(0, x_idx - avg_range[0]))
             right_b = int(min(len(self), x_idx + avg_range[1] + 1))
 
-            pts.append([self._x[self.mask][x_idx], *self._average(avg_mode, x_idx, left_b, right_b)])
+            pts.append([_tmp_x[x_idx], *self._average(_tmp_x, _tmp_y, _tmp_yerr, avg_mode, x_idx, left_b, right_b)])
 
         return pts
 
-    def _average(self, mode: str, idx, left: int, right: int) -> tuple[float, float]:
+    @staticmethod
+    def _average(
+            x: np.ndarray,
+            y: np.ndarray,
+            y_err: np.ndarray,
+            mode: str,
+            idx: int,
+            left: int,
+            right: int,
+    ) -> tuple[float, float]:
         if mode == 'mean':
-            y_mean = np.mean(self._y[self.mask][left:right].real)
-            y_err = np.linalg.norm(self._y_err[self.mask][left:right]) / (right - left)
+            y_mean = np.mean(y[left:right].real)
+            y_err_mean = np.linalg.norm(y_err[left:right]) / (right - left)
 
         elif mode == 'sum':
-            y_mean = np.sum(self._y[self.mask][left:right].real)
-            y_err = np.linalg.norm(self._y_err[self.mask][left:right])
+            y_mean = np.sum(y[left:right].real)
+            y_err_mean = np.linalg.norm(y_err[left:right])
 
         elif mode == 'integral':
-            y_mean = simpson(self._y[self.mask][left:right].real, x=self._x[left:right])
-            y_err = np.linalg.norm(cumulative_trapezoid(self._y_err[self.mask][left:right].real, x=self._x[left:right]))
+            y_mean = simpson(y[left:right].real, x=x[left:right])
+            y_err_mean = np.linalg.norm(cumulative_trapezoid(y_err[left:right].real, x=x[left:right]))
 
         else:
-            y_mean = self._y[self.mask][idx].real
-            y_err = self._y_err[self.mask][idx]
+            y_mean = y[idx].real
+            y_err_mean = y_err[idx]
 
-        return y_mean, y_err
+        return y_mean, y_err_mean
 
     def concatenate(self, other):
         """
@@ -483,20 +505,25 @@ 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 | float = None, replace_mask: bool = True) -> PointLike:
         if x is None:
             x = self._x
         if y is None:
             y = self._y
-        if y_err is not None:
+        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):
-        x, y, y_err, mask = self._prepare_xy(x, y, y_err)
+    def append(self, x: ArrayLike, y: ArrayLike, y_err: ArrayLike = None, mask: ArrayLike = None):
+        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]
@@ -513,26 +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]
@@ -541,6 +579,34 @@ class Points:
 
         return self
 
+    def binning(self, value: float):
+        if value <= 0:
+            raise ValueError('value must be a positive number')
+
+        copy = self.copy()
+
+        upper_lim = (self.x[-1]//value + 1) * value
+        lower_lim = (self.x[0]//value) * value
+
+        offset = value / 2
+
+        xbins = np.linspace(lower_lim - offset, upper_lim + offset, num=int((upper_lim-lower_lim)/value + 2))
+
+        n, _ = np.histogram(copy.x, bins=xbins)
+        sum_y, _ = np.histogram(copy.x, bins=xbins, weights=copy.y)
+        sum_yerr_2, _ = np.histogram(copy.x, bins=xbins, weights=copy.y_err**2)
+
+        isnan = n != 0
+
+        n = n[isnan]
+        sum_y = sum_y[isnan]
+        sum_yerr_2 = sum_yerr_2[isnan]
+        xaxis = (xbins[:-1] + offset)[isnan]
+
+        copy.set_data(xaxis, sum_y/n, y_err=np.sqrt(sum_yerr_2/n))
+
+        return copy
+
     def shift(self, points: int) -> PointLike:
         """
         Shift indexes of y values.
@@ -655,17 +721,20 @@ class Points:
             np.savetxt(path, self.toarray(err=err), header=header, fmt='%.10e')
         else:
             with path.open('w') as f:
-                f.write(header)
+                f.write('# ' + '\n# '.join(header.split('\n')))
+                f.write('\n')
                 for i, l in enumerate(self.toarray(err=err)):
                     if self.mask[i]:
                         f.write('\t'.join(map(lambda _x: f'{_x:.10e}', l.tolist())) + '\n')
                     else:
-                        f.write('#' + '\t'.join(map(lambda _x: f'{_x:.10e}', l.tolist())) + '\n')
+                        f.write('# ' + '\t'.join(map(lambda _x: f'{_x:.10e}', l.tolist())) + '\n')
 
     def get_state(self) -> dict:
-        ret_dic = {'x': self._x.tolist(),
-                   'y': self._y.tolist(),
-                   'mask': (np.where(~self.mask)[0]).tolist()}
+        ret_dic = {
+            'x': self._x.tolist(),
+            'y': self._y.tolist(),
+            'mask': (np.where(~self.mask)[0]).tolist()
+        }
 
         if np.all(self._y_err == 0):
             ret_dic['y_err'] = 0.0

src/nmreval/distributions/base.py

@@ -29,7 +29,7 @@ class Distribution(abc.ABC):
 
     @staticmethod
     @abc.abstractmethod
-    def susceptibility(omega, tau, *args):
+    def susceptibility(omega: ArrayLike, tau: ArrayLike, *args: Any):
         pass
 
     @classmethod

src/nmreval/distributions/colecole.py

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