dev (#297)

this time it will not break!

Co-authored-by: Dominik Demuth <dominik.demuth@physik.tu-darmstadt.de>
Reviewed-on: IPKM/nmreval#297

.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
+#      - coreutils
-      - dash
+#      - dash
-      - zsync
+#      - zsync
-      - hicolor-icon-theme
+#      - 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: |
+      - libwacom2
-    echo "MONSTER SED FOLLOWING...(uncomment if needed for mpl-data)"
+      - libwacom-common
-    #sed -i s,\'/usr/share/matplotlib/mpl-data\',"f\"\{os.environ.get\('APPDIR'\,'/'\)\}/usr/share/matplotlib/mpl-data\"", ${TARGET_APPDIR}/usr/lib/python3/dist-packages/matplotlib/__init__.py
+
+  files:
+    exclude:
+      - usr/share/man
+      - usr/share/doc/*/README.*
+      - usr/share/doc/*/changelog.*
+      - usr/share/doc/*/NEWS.*
+      - usr/share/doc/*/TODO.*
   runtime:
+    # if needed, apparently replaces hardcoded location with APPDIR location
+    # path_mappings:
+    #   - /usr/share/matplotlib/mpl-data:$APPDIR/usr/share/matplotlib/mpl-data
     version: "continuous"
     env:
       PATH: '${APPDIR}/usr/bin:${PATH}'

Makefile

@@ -5,30 +5,36 @@ 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
+CC = gcc
+CFLAGS = -O2 -fPIC
+LDFLAGS = -shared
 
-ui : $(COMPILED_UI)
+C_DIR = src/nmreval/clib
 
-rcc:  $(PNG_FILES)
+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 $< $@

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())
+        sizePolicy.setHeightForWidth(self.time_graph.sizePolicy().hasHeightForWidth())
-        self.graphicsView.setSizePolicy(sizePolicy)
+        self.time_graph.setSizePolicy(sizePolicy)
-        self.graphicsView.setObjectName("graphicsView")
+        self.time_graph.setObjectName("time_graph")
-        self.gridLayout.addWidget(self.graphicsView, 2, 0, 1, 1)
+        self.gridLayout.addWidget(self.time_graph, 2, 1, 1, 1)
-        self.graphicsView_2 = PlotWidget(ApodEdit)
+        self.widget = QtWidgets.QWidget(ApodEdit)
-        self.graphicsView_2.setObjectName("graphicsView_2")
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Preferred)
-        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.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.apodcombobox.sizePolicy().hasHeightForWidth())
+        sizePolicy.setHeightForWidth(self.widget.sizePolicy().hasHeightForWidth())
-        self.apodcombobox.setSizePolicy(sizePolicy)
+        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.gridLayout.addWidget(self.buttonBox, 4, 1, 1, 2)
-        self.eqn_label = QtWidgets.QLabel(ApodEdit)
+        self.log_freq_widget = QtWidgets.QWidget(ApodEdit)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
+        self.log_freq_widget.setObjectName("log_freq_widget")
-        sizePolicy.setHorizontalStretch(0)
+        self.horizontalLayout_3 = QtWidgets.QHBoxLayout(self.log_freq_widget)
-        sizePolicy.setVerticalStretch(0)
+        self.horizontalLayout_3.setObjectName("horizontalLayout_3")
-        sizePolicy.setHeightForWidth(self.eqn_label.sizePolicy().hasHeightForWidth())
+        spacerItem1 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
-        self.eqn_label.setSizePolicy(sizePolicy)
+        self.horizontalLayout_3.addItem(spacerItem1)
-        self.eqn_label.setIndent(3)
+        self.logx_freq = QtWidgets.QCheckBox(self.log_freq_widget)
-        self.eqn_label.setObjectName("eqn_label")
+        self.logx_freq.setObjectName("logx_freq")
-        self.gridLayout.addWidget(self.eqn_label, 0, 1, 1, 1)
+        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.accepted.connect(ApodEdit.accept) # type: ignore
-        self.buttonBox.rejected.connect(ApodEdit.close)
+        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.horizontalLayout_4 = QtWidgets.QHBoxLayout(self.groupBox)
-        self.gridLayout.setContentsMargins(3, 3, 3, 3)
+        self.horizontalLayout_4.setContentsMargins(3, 3, 3, 3)
-        self.gridLayout.setHorizontalSpacing(9)
+        self.horizontalLayout_4.setObjectName("horizontalLayout_4")
-        self.gridLayout.setObjectName("gridLayout")
+        self.verticalLayout_6 = QtWidgets.QVBoxLayout()
-        self.FID_radioButton = QtWidgets.QRadioButton(self.groupBox)
+        self.verticalLayout_6.setObjectName("verticalLayout_6")
-        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.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.verticalLayout_6.addWidget(self.column_checkBox)
-        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.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.verticalLayout_6.addWidget(self.preview_spinBox)
-        self.label_6 = QtWidgets.QLabel(self.groupBox)
+        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
-        self.label_6.setObjectName("label_6")
+        self.verticalLayout_6.addItem(spacerItem)
-        self.gridLayout.addWidget(self.label_6, 2, 0, 1, 1)
+        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)
+        spacerItem2 = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
-        self.formLayout.setItem(6, QtWidgets.QFormLayout.FieldRole, spacerItem)
+        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.deltay_lineEdit, self.re_button)
-        ascii_reader.setTabOrder(self.ascii_table, self.skippy_checkbox)
+        ascii_reader.setTabOrder(self.re_button, self.regex_input)
-        ascii_reader.setTabOrder(self.skippy_checkbox, self.delay_textfield)
+        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.accepted.connect(SignalEdit.accept) # type: ignore
-        self.buttonBox.rejected.connect(SignalEdit.close)
+        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 +355,25 @@ 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.actionUse_script = QtWidgets.QAction(BaseWindow)
+        self.actionUse_script.setObjectName("actionUse_script")
         self.menuSave.addAction(self.actionSave)
         self.menuSave.addAction(self.actionExportGraphic)
         self.menuSave.addAction(self.action_save_fit_parameter)
@@ -370,6 +386,9 @@ 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 +398,14 @@ 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.menuData.addAction(self.actionUse_script)
         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 +421,7 @@ 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 +432,7 @@ 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 +444,10 @@ 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 +476,7 @@ 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 +485,7 @@ 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 +501,6 @@ 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 +525,7 @@ 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 +538,10 @@ 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 +593,8 @@ 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 +619,6 @@ 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 +640,17 @@ 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."))
+        self.actionUse_script.setText(_translate("BaseWindow", "Use script..."))
 from ..data.datawidget.datawidget import DataWidget
 from ..data.integral_widget import IntegralWidget
 from ..data.point_select import PointSelectWidget
@@ -619,4 +658,5 @@ 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.accepted.connect(Dialog.accept) # type: ignore
-        self.buttonBox.rejected.connect(Dialog.reject)
+        self.buttonBox.rejected.connect(Dialog.reject) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(Dialog)
         Dialog.setTabOrder(self.freq_button, self.temp_button)
         Dialog.setTabOrder(self.temp_button, self.eps_checkBox)
@@ -117,4 +121,4 @@ class Ui_Dialog(object):
         self.temp_checkBox.setText(_translate("Dialog", "Meas. temperature"))
         self.time_checkBox.setText(_translate("Dialog", "Meas. time"))
         self.label.setText(_translate("Dialog", "Found entries"))
-
+from ..lib.listwidget import QListWidgetSelect

src/gui_qt/_py/datawidget.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/datawidget.ui'
+# Form implementation generated from reading ui file './nmreval/src/resources/_ui/datawidget.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
@@ -49,6 +50,12 @@ class Ui_DataWidget(object):
         self.horizontalLayout.addWidget(self.func_toolButton)
         spacerItem = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
         self.horizontalLayout.addItem(spacerItem)
+        self.pokemon_toolbutton = QtWidgets.QToolButton(self.frame)
+        self.pokemon_toolbutton.setText("")
+        self.pokemon_toolbutton.setToolButtonStyle(QtCore.Qt.ToolButtonTextOnly)
+        self.pokemon_toolbutton.setAutoRaise(True)
+        self.pokemon_toolbutton.setObjectName("pokemon_toolbutton")
+        self.horizontalLayout.addWidget(self.pokemon_toolbutton)
         self.verticalLayout_2.addWidget(self.frame)
 
         self.retranslateUi(DataWidget)

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)
+        Dialog.resize(1341, 799)
-        self.gridLayout_2 = QtWidgets.QGridLayout(Dialog)
+        self.verticalLayout_5 = QtWidgets.QVBoxLayout(Dialog)
-        self.gridLayout_2.setObjectName("gridLayout_2")
+        self.verticalLayout_5.setObjectName("verticalLayout_5")
-        self.buttonBox = QtWidgets.QDialogButtonBox(Dialog)
+        self.splitter = QtWidgets.QSplitter(Dialog)
-        self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
+        self.splitter.setOrientation(QtCore.Qt.Horizontal)
-        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Apply|QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok|QtWidgets.QDialogButtonBox.Save)
+        self.splitter.setObjectName("splitter")
-        self.buttonBox.setObjectName("buttonBox")
+        self.verticalLayoutWidget = QtWidgets.QWidget(self.splitter)
-        self.gridLayout_2.addWidget(self.buttonBox, 1, 1, 1, 1)
+        self.verticalLayoutWidget.setObjectName("verticalLayoutWidget")
-        self.gridLayout_4 = QtWidgets.QGridLayout()
+        self.verticalLayout_4 = QtWidgets.QVBoxLayout(self.verticalLayoutWidget)
-        self.gridLayout_4.setContentsMargins(-1, 0, 0, -1)
+        self.verticalLayout_4.setContentsMargins(6, 6, 6, 6)
-        self.gridLayout_4.setSpacing(3)
+        self.verticalLayout_4.setObjectName("verticalLayout_4")
-        self.gridLayout_4.setObjectName("gridLayout_4")
+        self.groupBox = QtWidgets.QGroupBox(self.verticalLayoutWidget)
-        self.cp_checkBox = QtWidgets.QCheckBox(Dialog)
+        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.verticalLayout_3.addWidget(self.cp_checkBox)
-        self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
+        self.reference_tableWidget = QtWidgets.QTableWidget(self.groupBox_3)
-        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)
         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.verticalLayout_3.addWidget(self.reference_tableWidget)
-        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.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.verticalLayout_3.addLayout(self.horizontalLayout)
-        self.line_2 = QtWidgets.QFrame(Dialog)
+        self.verticalLayout_4.addWidget(self.groupBox_3)
-        self.line_2.setFrameShape(QtWidgets.QFrame.HLine)
+        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
-        self.line_2.setFrameShadow(QtWidgets.QFrame.Sunken)
+        self.verticalLayout_4.addItem(spacerItem)
-        self.line_2.setObjectName("line_2")
+        self.buttonBox = QtWidgets.QDialogButtonBox(self.verticalLayoutWidget)
-        self.gridLayout_4.addWidget(self.line_2, 2, 0, 1, 4)
+        self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
-        self.gridLayout_2.addLayout(self.gridLayout_4, 0, 0, 1, 1)
+        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Apply|QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok|QtWidgets.QDialogButtonBox.Save)
-        self.gridLayout = QtWidgets.QGridLayout()
+        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.accepted.connect(Dialog.accept) # type: ignore
-        self.buttonBox.rejected.connect(Dialog.reject)
+        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.groupBox_5.setTitle(_translate("Dialog", "Slope correction"))
-        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.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 ..lib.graph_items import NMRPlotWidget
-from pyqtgraph import PlotWidget

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.accepted.connect(FCEval_dialog.accept) # type: ignore
-        self.buttonBox.rejected.connect(FCEval_dialog.reject)
+        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.editor = EditorWidget(self.splitter)
-        self.plainTextEdit.setEnabled(True)
+        self.editor.setObjectName("editor")
-        self.plainTextEdit.setObjectName("plainTextEdit")
         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.accepted.connect(Dialog.accept) # type: ignore
-        self.buttonBox.rejected.connect(Dialog.reject)
+        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.reset_button = QtWidgets.QPushButton(FitParameter)
-        self.toolButton.setText("")
+        self.reset_button.setObjectName("reset_button")
-        self.toolButton.setPopupMode(QtWidgets.QToolButton.InstantPopup)
+        self.horizontalLayout_2.addWidget(self.reset_button)
-        self.toolButton.setArrowType(QtCore.Qt.RightArrow)
-        self.toolButton.setObjectName("toolButton")
-        self.horizontalLayout_2.addWidget(self.toolButton)
         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 '/autohome/dominik/nmreval-gitea/src/resources/_ui/fitresult.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/fitresult.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.
@@ -14,120 +14,9 @@ from PyQt5 import QtCore, QtGui, QtWidgets
 class Ui_Dialog(object):
     def setupUi(self, Dialog):
         Dialog.setObjectName("Dialog")
-        Dialog.resize(864, 649)
+        Dialog.resize(969, 974)
         self.gridLayout = QtWidgets.QGridLayout(Dialog)
         self.gridLayout.setObjectName("gridLayout")
-        self.sets_comboBox = ElideComboBox(Dialog)
-        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.extrapolate_box = QtWidgets.QCheckBox(self.groupBox)
-        self.extrapolate_box.setObjectName("extrapolate_box")
-        self.gridLayout_2.addWidget(self.extrapolate_box, 1, 0, 1, 1)
-        self.parameter_checkbox = QtWidgets.QCheckBox(self.groupBox)
-        self.parameter_checkbox.setObjectName("parameter_checkbox")
-        self.gridLayout_2.addWidget(self.parameter_checkbox, 0, 5, 1, 1)
-        self.graph_comboBox = QtWidgets.QComboBox(self.groupBox)
-        self.graph_comboBox.setEnabled(False)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Expanding, 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, 6, 1, 1)
-        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, 5, 1, 1)
-        self.minx_line = QtWidgets.QLineEdit(self.groupBox)
-        self.minx_line.setEnabled(False)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, 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.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, 4, 2, 1)
-        self.maxx_line = QtWidgets.QLineEdit(self.groupBox)
-        self.maxx_line.setEnabled(False)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, 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.numx_line = QtWidgets.QLineEdit(self.groupBox)
-        self.numx_line.setEnabled(False)
-        self.numx_line.setObjectName("numx_line")
-        self.gridLayout_2.addWidget(self.numx_line, 1, 3, 1, 1)
-        self.horizontalLayout = QtWidgets.QHBoxLayout()
-        self.horizontalLayout.setObjectName("horizontalLayout")
-        self.curve_checkbox = QtWidgets.QCheckBox(self.groupBox)
-        self.curve_checkbox.setChecked(True)
-        self.curve_checkbox.setObjectName("curve_checkbox")
-        self.horizontalLayout.addWidget(self.curve_checkbox)
-        self.partial_checkBox = QtWidgets.QCheckBox(self.groupBox)
-        self.partial_checkBox.setObjectName("partial_checkBox")
-        self.horizontalLayout.addWidget(self.partial_checkBox)
-        self.gridLayout_2.addLayout(self.horizontalLayout, 0, 0, 1, 4)
-        self.gridLayout.addWidget(self.groupBox, 5, 0, 1, 2)
-        self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
-        self.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.QTabWidget(Dialog)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
         sizePolicy.setHorizontalStretch(0)
@@ -138,20 +27,48 @@ class Ui_Dialog(object):
         self.stackPage1 = QtWidgets.QWidget()
         self.stackPage1.setObjectName("stackPage1")
         self.gridLayout_3 = QtWidgets.QGridLayout(self.stackPage1)
-        self.gridLayout_3.setContentsMargins(3, 3, 3, 3)
+        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.stackPage1)
+        spacerItem = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
-        self.logy_box.setLayoutDirection(QtCore.Qt.RightToLeft)
+        self.gridLayout_3.addItem(spacerItem, 2, 3, 1, 1)
-        self.logy_box.setObjectName("logy_box")
+        self.autoscale_box = QtWidgets.QToolButton(self.stackPage1)
-        self.gridLayout_3.addWidget(self.logy_box, 2, 1, 1, 1)
+        self.autoscale_box.setObjectName("autoscale_box")
-        self.logx_box = QtWidgets.QCheckBox(self.stackPage1)
+        self.gridLayout_3.addWidget(self.autoscale_box, 2, 4, 1, 1)
-        self.logx_box.setLayoutDirection(QtCore.Qt.RightToLeft)
+        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.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.gridLayout_3.addWidget(self.graphicsView, 0, 0, 1, 5)
         self.stack.addTab(self.stackPage1, "")
         self.stackPage2 = QtWidgets.QWidget()
         self.stackPage2.setObjectName("stackPage2")
@@ -194,7 +111,142 @@ class Ui_Dialog(object):
         self.corr_tableWidget.verticalHeader().setVisible(False)
         self.verticalLayout_3.addWidget(self.corr_tableWidget)
         self.stack.addTab(self.stackPage3, "")
-        self.gridLayout.addWidget(self.stack, 0, 1, 3, 1)
+        self.gridLayout.addWidget(self.stack, 0, 1, 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)
@@ -203,22 +255,14 @@ class Ui_Dialog(object):
     def retranslateUi(self, Dialog):
         _translate = QtCore.QCoreApplication.translate
         Dialog.setWindowTitle(_translate("Dialog", "Fit results"))
-        self.groupBox.setTitle(_translate("Dialog", "Output"))
+        self.autoscale_box.setToolTip(_translate("Dialog", "Auto-scale graph for all sets"))
-        self.extrapolate_box.setToolTip(_translate("Dialog", "Extrapolates only main function"))
+        self.autoscale_box.setText(_translate("Dialog", "Autoscale all sets"))
-        self.extrapolate_box.setText(_translate("Dialog", "Extrapolate curves"))
+        self.verticalGroupBox_2.setTitle(_translate("Dialog", "Logarithmic axes"))
-        self.parameter_checkbox.setText(_translate("Dialog", "Plot parameter"))
+        self.logx_box.setText(_translate("Dialog", "x axis"))
-        self.graph_checkBox.setText(_translate("Dialog", "New graph for parameter"))
+        self.logy_box.setText(_translate("Dialog", "y axis"))
-        self.minx_line.setToolTip(_translate("Dialog", "Leave empty to start at lowest point"))
+        self.verticalGroupBox.setTitle(_translate("Dialog", "Residuals"))
-        self.minx_line.setPlaceholderText(_translate("Dialog", "min x"))
+        self.rel_dev_button.setText(_translate("Dialog", "relative deviation"))
-        self.maxx_line.setToolTip(_translate("Dialog", "Leave empty to start at highest point"))
+        self.abs_dev_button.setText(_translate("Dialog", "absolute deviation"))
-        self.maxx_line.setPlaceholderText(_translate("Dialog", "max x"))
-        self.numx_line.setPlaceholderText(_translate("Dialog", "# pts"))
-        self.curve_checkbox.setText(_translate("Dialog", "Plot fit curve"))
-        self.partial_checkBox.setText(_translate("Dialog", "Plot partial functions"))
-        self.reject_fit_checkBox.setText(_translate("Dialog", "Reject this fit"))
-        self.del_prev_checkBox.setText(_translate("Dialog", "Delete previous fits"))
-        self.logy_box.setText(_translate("Dialog", "logarithmic y axis"))
-        self.logx_box.setText(_translate("Dialog", "logarithmic x axis"))
         self.stack.setTabText(self.stack.indexOf(self.stackPage1), _translate("Dialog", "Plot"))
         self.stack.setTabText(self.stack.indexOf(self.stackPage2), _translate("Dialog", "Statistics"))
         item = self.corr_tableWidget.horizontalHeaderItem(0)
@@ -230,5 +274,20 @@ class Ui_Dialog(object):
         item = self.corr_tableWidget.horizontalHeaderItem(3)
         item.setText(_translate("Dialog", "Partial Corr."))
         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.accepted.connect(Dialog.accept) # type: ignore
-        self.buttonBox.rejected.connect(Dialog.reject)
+        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.accepted.connect(SignalEdit.accept) # type: ignore
-        self.buttonBox.rejected.connect(SignalEdit.close)
+        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/pokeentry.py

@@ -0,0 +1,260 @@
+# -*- coding: utf-8 -*-
+
+# Form implementation generated from reading ui file './nmreval/src/resources/_ui/pokeentry.ui'
+#
+# 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.
+
+
+from PyQt5 import QtCore, QtGui, QtWidgets
+
+
+class Ui_Form(object):
+    def setupUi(self, Form):
+        Form.setObjectName("Form")
+        Form.resize(640, 642)
+        self.verticalLayout_4 = QtWidgets.QVBoxLayout(Form)
+        self.verticalLayout_4.setObjectName("verticalLayout_4")
+        self.artwork_label = QtWidgets.QLabel(Form)
+        self.artwork_label.setAlignment(QtCore.Qt.AlignLeading|QtCore.Qt.AlignLeft|QtCore.Qt.AlignTop)
+        self.artwork_label.setObjectName("artwork_label")
+        self.verticalLayout_4.addWidget(self.artwork_label)
+        self.formLayout = QtWidgets.QFormLayout()
+        self.formLayout.setContentsMargins(3, 3, 3, 3)
+        self.formLayout.setVerticalSpacing(12)
+        self.formLayout.setObjectName("formLayout")
+        self.label = QtWidgets.QLabel(Form)
+        self.label.setObjectName("label")
+        self.formLayout.setWidget(0, QtWidgets.QFormLayout.LabelRole, self.label)
+        self.nationaldex_label = QtWidgets.QLabel(Form)
+        self.nationaldex_label.setObjectName("nationaldex_label")
+        self.formLayout.setWidget(0, QtWidgets.QFormLayout.FieldRole, self.nationaldex_label)
+        self.label_1 = QtWidgets.QLabel(Form)
+        self.label_1.setObjectName("label_1")
+        self.formLayout.setWidget(1, QtWidgets.QFormLayout.LabelRole, self.label_1)
+        self.species_label = QtWidgets.QLabel(Form)
+        self.species_label.setObjectName("species_label")
+        self.formLayout.setWidget(1, QtWidgets.QFormLayout.FieldRole, self.species_label)
+        self.label_4 = QtWidgets.QLabel(Form)
+        self.label_4.setAlignment(QtCore.Qt.AlignLeading|QtCore.Qt.AlignLeft|QtCore.Qt.AlignTop)
+        self.label_4.setObjectName("label_4")
+        self.formLayout.setWidget(2, QtWidgets.QFormLayout.LabelRole, self.label_4)
+        self.verticalLayout_2 = QtWidgets.QVBoxLayout()
+        self.verticalLayout_2.setObjectName("verticalLayout_2")
+        self.type1_label = QtWidgets.QLabel(Form)
+        self.type1_label.setObjectName("type1_label")
+        self.verticalLayout_2.addWidget(self.type1_label)
+        self.type2_label = QtWidgets.QLabel(Form)
+        self.type2_label.setObjectName("type2_label")
+        self.verticalLayout_2.addWidget(self.type2_label)
+        self.formLayout.setLayout(2, QtWidgets.QFormLayout.FieldRole, self.verticalLayout_2)
+        self.label_5 = QtWidgets.QLabel(Form)
+        self.label_5.setAlignment(QtCore.Qt.AlignLeading|QtCore.Qt.AlignLeft|QtCore.Qt.AlignTop)
+        self.label_5.setObjectName("label_5")
+        self.formLayout.setWidget(3, QtWidgets.QFormLayout.LabelRole, self.label_5)
+        self.verticalLayout = QtWidgets.QVBoxLayout()
+        self.verticalLayout.setObjectName("verticalLayout")
+        self.ability1_label = QtWidgets.QLabel(Form)
+        self.ability1_label.setObjectName("ability1_label")
+        self.verticalLayout.addWidget(self.ability1_label)
+        self.ability2_label = QtWidgets.QLabel(Form)
+        self.ability2_label.setObjectName("ability2_label")
+        self.verticalLayout.addWidget(self.ability2_label)
+        self.ability3_label = QtWidgets.QLabel(Form)
+        self.ability3_label.setObjectName("ability3_label")
+        self.verticalLayout.addWidget(self.ability3_label)
+        self.formLayout.setLayout(3, QtWidgets.QFormLayout.FieldRole, self.verticalLayout)
+        self.label_2 = QtWidgets.QLabel(Form)
+        self.label_2.setObjectName("label_2")
+        self.formLayout.setWidget(4, QtWidgets.QFormLayout.LabelRole, self.label_2)
+        self.height_label = QtWidgets.QLabel(Form)
+        self.height_label.setObjectName("height_label")
+        self.formLayout.setWidget(4, QtWidgets.QFormLayout.FieldRole, self.height_label)
+        self.label_3 = QtWidgets.QLabel(Form)
+        self.label_3.setObjectName("label_3")
+        self.formLayout.setWidget(5, QtWidgets.QFormLayout.LabelRole, self.label_3)
+        self.weight_label = QtWidgets.QLabel(Form)
+        self.weight_label.setObjectName("weight_label")
+        self.formLayout.setWidget(5, QtWidgets.QFormLayout.FieldRole, self.weight_label)
+        self.gender_label = QtWidgets.QLabel(Form)
+        self.gender_label.setObjectName("gender_label")
+        self.formLayout.setWidget(6, QtWidgets.QFormLayout.LabelRole, self.gender_label)
+        self.verticalLayout_4.addLayout(self.formLayout)
+        self.groupBox = QtWidgets.QGroupBox(Form)
+        self.groupBox.setFlat(True)
+        self.groupBox.setObjectName("groupBox")
+        self.gridLayout_4 = QtWidgets.QGridLayout(self.groupBox)
+        self.gridLayout_4.setContentsMargins(3, 3, 3, 3)
+        self.gridLayout_4.setObjectName("gridLayout_4")
+        self.spec_attack_bar = QtWidgets.QProgressBar(self.groupBox)
+        self.spec_attack_bar.setStyleSheet("QProgressBar{\n"
+"    border: none;\n"
+"    background-color: transparent;\n"
+"    text-align: center;\n"
+"}\n"
+"\n"
+"QProgressBar::chunk {\n"
+"    background-color: #009cda;\n"
+"    border-radius: 3px;\n"
+"}")
+        self.spec_attack_bar.setMaximum(194)
+        self.spec_attack_bar.setProperty("value", 24)
+        self.spec_attack_bar.setObjectName("spec_attack_bar")
+        self.gridLayout_4.addWidget(self.spec_attack_bar, 0, 3, 1, 1)
+        self.label_8 = QtWidgets.QLabel(self.groupBox)
+        self.label_8.setObjectName("label_8")
+        self.gridLayout_4.addWidget(self.label_8, 0, 2, 1, 1)
+        self.spec_defense_bar = QtWidgets.QProgressBar(self.groupBox)
+        self.spec_defense_bar.setStyleSheet("QProgressBar{\n"
+"    border: none;\n"
+"    background-color: transparent;\n"
+"    text-align: center;\n"
+"}\n"
+"\n"
+"QProgressBar::chunk {\n"
+"    background-color: #009cda;\n"
+"    border-radius: 3px;\n"
+"}")
+        self.spec_defense_bar.setMaximum(250)
+        self.spec_defense_bar.setProperty("value", 24)
+        self.spec_defense_bar.setObjectName("spec_defense_bar")
+        self.gridLayout_4.addWidget(self.spec_defense_bar, 1, 3, 1, 1)
+        self.label_6 = QtWidgets.QLabel(self.groupBox)
+        self.label_6.setFrameShadow(QtWidgets.QFrame.Plain)
+        self.label_6.setObjectName("label_6")
+        self.gridLayout_4.addWidget(self.label_6, 0, 0, 1, 1)
+        self.hp_bar = QtWidgets.QProgressBar(self.groupBox)
+        self.hp_bar.setStyleSheet("QProgressBar{\n"
+"    border: none;\n"
+"    background-color: transparent;\n"
+"    text-align: center;\n"
+"}\n"
+"\n"
+"QProgressBar::chunk {\n"
+"    background-color: #009cda;\n"
+"    border-radius: 3px;\n"
+"}")
+        self.hp_bar.setMaximum(255)
+        self.hp_bar.setProperty("value", 24)
+        self.hp_bar.setObjectName("hp_bar")
+        self.gridLayout_4.addWidget(self.hp_bar, 0, 1, 1, 1)
+        self.speed_bar = QtWidgets.QProgressBar(self.groupBox)
+        self.speed_bar.setStyleSheet("QProgressBar{\n"
+"    border: none;\n"
+"    background-color: transparent;\n"
+"    text-align: center;\n"
+"}\n"
+"\n"
+"QProgressBar::chunk {\n"
+"    background-color: #009cda;\n"
+"    border-radius: 3px;\n"
+"}")
+        self.speed_bar.setMaximum(200)
+        self.speed_bar.setProperty("value", 24)
+        self.speed_bar.setObjectName("speed_bar")
+        self.gridLayout_4.addWidget(self.speed_bar, 2, 3, 1, 1)
+        self.label_11 = QtWidgets.QLabel(self.groupBox)
+        self.label_11.setObjectName("label_11")
+        self.gridLayout_4.addWidget(self.label_11, 2, 2, 1, 1)
+        self.label_10 = QtWidgets.QLabel(self.groupBox)
+        self.label_10.setObjectName("label_10")
+        self.gridLayout_4.addWidget(self.label_10, 1, 2, 1, 1)
+        self.defense_bar = QtWidgets.QProgressBar(self.groupBox)
+        self.defense_bar.setStyleSheet("QProgressBar{\n"
+"    border: none;\n"
+"    background-color: transparent;\n"
+"    text-align: center;\n"
+"}\n"
+"\n"
+"QProgressBar::chunk {\n"
+"    background-color: #009cda;\n"
+"    border-radius: 3px;\n"
+"}")
+        self.defense_bar.setMaximum(250)
+        self.defense_bar.setProperty("value", 24)
+        self.defense_bar.setObjectName("defense_bar")
+        self.gridLayout_4.addWidget(self.defense_bar, 2, 1, 1, 1)
+        self.attack_bar = QtWidgets.QProgressBar(self.groupBox)
+        self.attack_bar.setStyleSheet("QProgressBar{\n"
+"    border: none;\n"
+"    background-color: transparent;\n"
+"    text-align: center;\n"
+"}\n"
+"\n"
+"QProgressBar::chunk {\n"
+"    background-color: #009cda;\n"
+"    border-radius: 3px;\n"
+"}")
+        self.attack_bar.setMaximum(190)
+        self.attack_bar.setProperty("value", 24)
+        self.attack_bar.setObjectName("attack_bar")
+        self.gridLayout_4.addWidget(self.attack_bar, 1, 1, 1, 1)
+        self.label_7 = QtWidgets.QLabel(self.groupBox)
+        self.label_7.setObjectName("label_7")
+        self.gridLayout_4.addWidget(self.label_7, 1, 0, 1, 1)
+        self.label_9 = QtWidgets.QLabel(self.groupBox)
+        self.label_9.setObjectName("label_9")
+        self.gridLayout_4.addWidget(self.label_9, 2, 0, 1, 1)
+        self.verticalLayout_4.addWidget(self.groupBox)
+        self.groupBox_2 = QtWidgets.QGroupBox(Form)
+        self.groupBox_2.setFlat(True)
+        self.groupBox_2.setCheckable(False)
+        self.groupBox_2.setObjectName("groupBox_2")
+        self.verticalLayout_3 = QtWidgets.QVBoxLayout(self.groupBox_2)
+        self.verticalLayout_3.setContentsMargins(3, 3, 3, 3)
+        self.verticalLayout_3.setObjectName("verticalLayout_3")
+        self.tableWidget = QtWidgets.QTableWidget(self.groupBox_2)
+        self.tableWidget.setStyleSheet("background-color: transparent;")
+        self.tableWidget.setEditTriggers(QtWidgets.QAbstractItemView.NoEditTriggers)
+        self.tableWidget.setShowGrid(False)
+        self.tableWidget.setGridStyle(QtCore.Qt.NoPen)
+        self.tableWidget.setWordWrap(False)
+        self.tableWidget.setObjectName("tableWidget")
+        self.tableWidget.setColumnCount(0)
+        self.tableWidget.setRowCount(0)
+        self.tableWidget.horizontalHeader().setVisible(False)
+        self.tableWidget.verticalHeader().setVisible(False)
+        self.verticalLayout_3.addWidget(self.tableWidget)
+        self.verticalLayout_4.addWidget(self.groupBox_2)
+        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
+        self.verticalLayout_4.addItem(spacerItem)
+
+        self.retranslateUi(Form)
+        QtCore.QMetaObject.connectSlotsByName(Form)
+
+    def retranslateUi(self, Form):
+        _translate = QtCore.QCoreApplication.translate
+        Form.setWindowTitle(_translate("Form", "Form"))
+        self.artwork_label.setText(_translate("Form", "TextLabel"))
+        self.label.setText(_translate("Form", "National No."))
+        self.nationaldex_label.setText(_translate("Form", "TextLabel"))
+        self.label_1.setText(_translate("Form", "Species"))
+        self.species_label.setText(_translate("Form", "TextLabel"))
+        self.label_4.setText(_translate("Form", "Type"))
+        self.type1_label.setText(_translate("Form", "TextLabel"))
+        self.type2_label.setText(_translate("Form", "TextLabel"))
+        self.label_5.setText(_translate("Form", "Abilities"))
+        self.ability1_label.setText(_translate("Form", "TextLabel"))
+        self.ability2_label.setText(_translate("Form", "TextLabel"))
+        self.ability3_label.setText(_translate("Form", "TextLabel"))
+        self.label_2.setText(_translate("Form", "Height"))
+        self.height_label.setText(_translate("Form", "0.0 m"))
+        self.label_3.setText(_translate("Form", "Weight"))
+        self.weight_label.setText(_translate("Form", "0.0 kg"))
+        self.gender_label.setText(_translate("Form", "TextLabel"))
+        self.groupBox.setTitle(_translate("Form", "Stats"))
+        self.spec_attack_bar.setFormat(_translate("Form", "%v"))
+        self.label_8.setText(_translate("Form", "Special Attack"))
+        self.spec_defense_bar.setFormat(_translate("Form", "%v"))
+        self.label_6.setText(_translate("Form", "HP"))
+        self.hp_bar.setFormat(_translate("Form", "%v"))
+        self.speed_bar.setFormat(_translate("Form", "%v"))
+        self.label_11.setText(_translate("Form", "Speed"))
+        self.label_10.setText(_translate("Form", "Special Defense"))
+        self.defense_bar.setFormat(_translate("Form", "%v"))
+        self.attack_bar.setFormat(_translate("Form", "%v"))
+        self.label_7.setText(_translate("Form", "Attack"))
+        self.label_9.setText(_translate("Form", "Defense"))
+        self.groupBox_2.setTitle(_translate("Form", "Evolution chain"))

src/gui_qt/_py/pokemon.py

@@ -1,118 +0,0 @@
-# -*- coding: utf-8 -*-
-
-# Form implementation generated from reading ui file 'resources/_ui/pokemon.ui'
-#
-# Created by: PyQt5 UI code generator 5.12.3
-#
-# WARNING! All changes made in this file will be lost!
-
-
-from PyQt5 import QtCore, QtGui, QtWidgets
-
-
-class Ui_Dialog(object):
-    def setupUi(self, Dialog):
-        Dialog.setObjectName("Dialog")
-        Dialog.resize(400, 359)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(Dialog.sizePolicy().hasHeightForWidth())
-        Dialog.setSizePolicy(sizePolicy)
-        self.verticalLayout = QtWidgets.QVBoxLayout(Dialog)
-        self.verticalLayout.setObjectName("verticalLayout")
-        self.tabWidget = QtWidgets.QTabWidget(Dialog)
-        self.tabWidget.setObjectName("tabWidget")
-        self.verticalLayout.addWidget(self.tabWidget)
-        self.formLayout = QtWidgets.QFormLayout()
-        self.formLayout.setObjectName("formLayout")
-        self.label = QtWidgets.QLabel(Dialog)
-        self.label.setObjectName("label")
-        self.formLayout.setWidget(0, QtWidgets.QFormLayout.LabelRole, self.label)
-        self.pokedex_nr = QtWidgets.QLabel(Dialog)
-        self.pokedex_nr.setObjectName("pokedex_nr")
-        self.formLayout.setWidget(0, QtWidgets.QFormLayout.FieldRole, self.pokedex_nr)
-        self.label_2 = QtWidgets.QLabel(Dialog)
-        self.label_2.setObjectName("label_2")
-        self.formLayout.setWidget(1, QtWidgets.QFormLayout.LabelRole, self.label_2)
-        self.name = QtWidgets.QComboBox(Dialog)
-        self.name.setObjectName("name")
-        self.formLayout.setWidget(1, QtWidgets.QFormLayout.FieldRole, self.name)
-        self.label_3 = QtWidgets.QLabel(Dialog)
-        self.label_3.setObjectName("label_3")
-        self.formLayout.setWidget(2, QtWidgets.QFormLayout.LabelRole, self.label_3)
-        self.category = QtWidgets.QLabel(Dialog)
-        self.category.setObjectName("category")
-        self.formLayout.setWidget(2, QtWidgets.QFormLayout.FieldRole, self.category)
-        self.label_4 = QtWidgets.QLabel(Dialog)
-        self.label_4.setObjectName("label_4")
-        self.formLayout.setWidget(3, QtWidgets.QFormLayout.LabelRole, self.label_4)
-        self.poketype = QtWidgets.QLabel(Dialog)
-        self.poketype.setObjectName("poketype")
-        self.formLayout.setWidget(3, QtWidgets.QFormLayout.FieldRole, self.poketype)
-        self.label_5 = QtWidgets.QLabel(Dialog)
-        self.label_5.setObjectName("label_5")
-        self.formLayout.setWidget(4, QtWidgets.QFormLayout.LabelRole, self.label_5)
-        self.height = QtWidgets.QLabel(Dialog)
-        self.height.setObjectName("height")
-        self.formLayout.setWidget(4, QtWidgets.QFormLayout.FieldRole, self.height)
-        self.label_6 = QtWidgets.QLabel(Dialog)
-        self.label_6.setObjectName("label_6")
-        self.formLayout.setWidget(5, QtWidgets.QFormLayout.LabelRole, self.label_6)
-        self.weight = QtWidgets.QLabel(Dialog)
-        self.weight.setObjectName("weight")
-        self.formLayout.setWidget(5, QtWidgets.QFormLayout.FieldRole, self.weight)
-        self.label_7 = QtWidgets.QLabel(Dialog)
-        self.label_7.setObjectName("label_7")
-        self.formLayout.setWidget(6, QtWidgets.QFormLayout.LabelRole, self.label_7)
-        self.color = QtWidgets.QLabel(Dialog)
-        self.color.setObjectName("color")
-        self.formLayout.setWidget(6, QtWidgets.QFormLayout.FieldRole, self.color)
-        self.label_8 = QtWidgets.QLabel(Dialog)
-        self.label_8.setObjectName("label_8")
-        self.formLayout.setWidget(7, QtWidgets.QFormLayout.LabelRole, self.label_8)
-        self.info = QtWidgets.QLabel(Dialog)
-        self.info.setObjectName("info")
-        self.formLayout.setWidget(7, QtWidgets.QFormLayout.FieldRole, self.info)
-        self.verticalLayout.addLayout(self.formLayout)
-        self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
-        self.horizontalLayout_2.setObjectName("horizontalLayout_2")
-        self.prev_button = QtWidgets.QToolButton(Dialog)
-        self.prev_button.setObjectName("prev_button")
-        self.horizontalLayout_2.addWidget(self.prev_button)
-        self.next_button = QtWidgets.QToolButton(Dialog)
-        self.next_button.setObjectName("next_button")
-        self.horizontalLayout_2.addWidget(self.next_button)
-        self.buttonBox = QtWidgets.QDialogButtonBox(Dialog)
-        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Close|QtWidgets.QDialogButtonBox.Retry)
-        self.buttonBox.setCenterButtons(False)
-        self.buttonBox.setObjectName("buttonBox")
-        self.horizontalLayout_2.addWidget(self.buttonBox)
-        self.verticalLayout.addLayout(self.horizontalLayout_2)
-        self.label_2.setBuddy(self.name)
-
-        self.retranslateUi(Dialog)
-        self.tabWidget.setCurrentIndex(-1)
-        self.buttonBox.rejected.connect(Dialog.reject)
-        QtCore.QMetaObject.connectSlotsByName(Dialog)
-
-    def retranslateUi(self, Dialog):
-        _translate = QtCore.QCoreApplication.translate
-        Dialog.setWindowTitle(_translate("Dialog", "Random Pokémon"))
-        self.label.setText(_translate("Dialog", "National-Dex"))
-        self.pokedex_nr.setText(_translate("Dialog", "TextLabel"))
-        self.label_2.setText(_translate("Dialog", "Name"))
-        self.label_3.setText(_translate("Dialog", "Kategorie"))
-        self.category.setText(_translate("Dialog", "TextLabel"))
-        self.label_4.setText(_translate("Dialog", "Typ"))
-        self.poketype.setText(_translate("Dialog", "TextLabel"))
-        self.label_5.setText(_translate("Dialog", "Größe"))
-        self.height.setText(_translate("Dialog", "TextLabel"))
-        self.label_6.setText(_translate("Dialog", "Gewicht"))
-        self.weight.setText(_translate("Dialog", "TextLabel"))
-        self.label_7.setText(_translate("Dialog", "Farbe"))
-        self.color.setText(_translate("Dialog", "TextLabel"))
-        self.label_8.setText(_translate("Dialog", "Mehr..."))
-        self.info.setText(_translate("Dialog", "TextLabel"))
-        self.prev_button.setText(_translate("Dialog", "Prev."))
-        self.next_button.setText(_translate("Dialog", "Next"))

src/gui_qt/_py/pokewindow.py

@@ -0,0 +1,131 @@
+# -*- coding: utf-8 -*-
+
+# Form implementation generated from reading ui file './nmreval/src/resources/_ui/pokewindow.ui'
+#
+# 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.
+
+
+from PyQt5 import QtCore, QtGui, QtWidgets
+
+
+class Ui_Dialog(object):
+    def setupUi(self, Dialog):
+        Dialog.setObjectName("Dialog")
+        Dialog.resize(1687, 991)
+        self.gridLayout = QtWidgets.QGridLayout(Dialog)
+        self.gridLayout.setObjectName("gridLayout")
+        self.pushButton = QtWidgets.QPushButton(Dialog)
+        self.pushButton.setObjectName("pushButton")
+        self.gridLayout.addWidget(self.pushButton, 0, 2, 1, 1)
+        self.comboBox_2 = QtWidgets.QComboBox(Dialog)
+        self.comboBox_2.setObjectName("comboBox_2")
+        self.gridLayout.addWidget(self.comboBox_2, 0, 0, 1, 1)
+        self.comboBox = QtWidgets.QComboBox(Dialog)
+        self.comboBox.setObjectName("comboBox")
+        self.gridLayout.addWidget(self.comboBox, 0, 1, 1, 1)
+        spacerItem = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
+        self.gridLayout.addItem(spacerItem, 0, 4, 1, 1)
+        self.buttonBox = QtWidgets.QDialogButtonBox(Dialog)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.buttonBox.sizePolicy().hasHeightForWidth())
+        self.buttonBox.setSizePolicy(sizePolicy)
+        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Close)
+        self.buttonBox.setObjectName("buttonBox")
+        self.gridLayout.addWidget(self.buttonBox, 0, 3, 1, 1)
+        self.splitter = QtWidgets.QSplitter(Dialog)
+        self.splitter.setOrientation(QtCore.Qt.Horizontal)
+        self.splitter.setObjectName("splitter")
+        self.tableWidget_2 = QtWidgets.QTableWidget(self.splitter)
+        self.tableWidget_2.setEditTriggers(QtWidgets.QAbstractItemView.NoEditTriggers)
+        self.tableWidget_2.setAlternatingRowColors(True)
+        self.tableWidget_2.setSelectionMode(QtWidgets.QAbstractItemView.SingleSelection)
+        self.tableWidget_2.setSelectionBehavior(QtWidgets.QAbstractItemView.SelectRows)
+        self.tableWidget_2.setShowGrid(False)
+        self.tableWidget_2.setGridStyle(QtCore.Qt.NoPen)
+        self.tableWidget_2.setObjectName("tableWidget_2")
+        self.tableWidget_2.setColumnCount(13)
+        self.tableWidget_2.setRowCount(0)
+        item = QtWidgets.QTableWidgetItem()
+        self.tableWidget_2.setHorizontalHeaderItem(0, item)
+        item = QtWidgets.QTableWidgetItem()
+        self.tableWidget_2.setHorizontalHeaderItem(1, item)
+        item = QtWidgets.QTableWidgetItem()
+        self.tableWidget_2.setHorizontalHeaderItem(2, item)
+        item = QtWidgets.QTableWidgetItem()
+        self.tableWidget_2.setHorizontalHeaderItem(3, item)
+        item = QtWidgets.QTableWidgetItem()
+        self.tableWidget_2.setHorizontalHeaderItem(4, item)
+        item = QtWidgets.QTableWidgetItem()
+        self.tableWidget_2.setHorizontalHeaderItem(5, item)
+        item = QtWidgets.QTableWidgetItem()
+        self.tableWidget_2.setHorizontalHeaderItem(6, item)
+        item = QtWidgets.QTableWidgetItem()
+        self.tableWidget_2.setHorizontalHeaderItem(7, item)
+        item = QtWidgets.QTableWidgetItem()
+        self.tableWidget_2.setHorizontalHeaderItem(8, item)
+        item = QtWidgets.QTableWidgetItem()
+        self.tableWidget_2.setHorizontalHeaderItem(9, item)
+        item = QtWidgets.QTableWidgetItem()
+        self.tableWidget_2.setHorizontalHeaderItem(10, item)
+        item = QtWidgets.QTableWidgetItem()
+        self.tableWidget_2.setHorizontalHeaderItem(11, item)
+        item = QtWidgets.QTableWidgetItem()
+        self.tableWidget_2.setHorizontalHeaderItem(12, item)
+        self.tableWidget_2.horizontalHeader().setDefaultSectionSize(80)
+        self.tableWidget_2.horizontalHeader().setStretchLastSection(False)
+        self.tableWidget_2.verticalHeader().setVisible(False)
+        self.tabWidget = QtWidgets.QTabWidget(self.splitter)
+        self.tabWidget.setMinimumSize(QtCore.QSize(418, 0))
+        self.tabWidget.setObjectName("tabWidget")
+        self.gridLayout.addWidget(self.splitter, 1, 0, 1, 5)
+
+        self.retranslateUi(Dialog)
+        self.tabWidget.setCurrentIndex(-1)
+        self.buttonBox.rejected.connect(Dialog.close) # type: ignore
+        QtCore.QMetaObject.connectSlotsByName(Dialog)
+
+    def retranslateUi(self, Dialog):
+        _translate = QtCore.QCoreApplication.translate
+        Dialog.setWindowTitle(_translate("Dialog", "Gotta catch \'em all!"))
+        self.pushButton.setText(_translate("Dialog", "Random"))
+        self.tableWidget_2.setSortingEnabled(True)
+        item = self.tableWidget_2.horizontalHeaderItem(0)
+        item.setText(_translate("Dialog", "#"))
+        item = self.tableWidget_2.horizontalHeaderItem(1)
+        item.setText(_translate("Dialog", "Pokemon"))
+        item = self.tableWidget_2.horizontalHeaderItem(2)
+        item.setText(_translate("Dialog", "Type"))
+        item = self.tableWidget_2.horizontalHeaderItem(3)
+        item.setText(_translate("Dialog", "Total"))
+        item = self.tableWidget_2.horizontalHeaderItem(4)
+        item.setText(_translate("Dialog", "HP"))
+        item.setToolTip(_translate("Dialog", "Hit Points; Kraftpunkte"))
+        item = self.tableWidget_2.horizontalHeaderItem(5)
+        item.setText(_translate("Dialog", "Attack"))
+        item.setToolTip(_translate("Dialog", "Attacke"))
+        item = self.tableWidget_2.horizontalHeaderItem(6)
+        item.setText(_translate("Dialog", "Defense"))
+        item.setToolTip(_translate("Dialog", "Verteidigung"))
+        item = self.tableWidget_2.horizontalHeaderItem(7)
+        item.setText(_translate("Dialog", "Sp. Attack"))
+        item.setToolTip(_translate("Dialog", "Special Attack; Spezial-Attacke"))
+        item = self.tableWidget_2.horizontalHeaderItem(8)
+        item.setText(_translate("Dialog", "Sp. Defense"))
+        item.setToolTip(_translate("Dialog", "Special Defense; Spezial-Verteidigung"))
+        item = self.tableWidget_2.horizontalHeaderItem(9)
+        item.setText(_translate("Dialog", "Speed"))
+        item.setToolTip(_translate("Dialog", "Initiative"))
+        item = self.tableWidget_2.horizontalHeaderItem(10)
+        item.setText(_translate("Dialog", "Height"))
+        item.setToolTip(_translate("Dialog", "Größe"))
+        item = self.tableWidget_2.horizontalHeaderItem(11)
+        item.setText(_translate("Dialog", "Weight"))
+        item.setToolTip(_translate("Dialog", "Gewicht"))
+        item = self.tableWidget_2.horizontalHeaderItem(12)
+        item.setText(_translate("Dialog", "BMI"))
+        item.setToolTip(_translate("Dialog", "Body-Mass-Index"))

src/gui_qt/_py/ptstab.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/ptstab.ui'
+# Form implementation generated from reading ui file 'nmreval/src/resources/_ui/ptstab.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
@@ -13,29 +14,50 @@ from PyQt5 import QtCore, QtGui, QtWidgets
 class Ui_Form(object):
     def setupUi(self, Form):
         Form.setObjectName("Form")
-        Form.resize(316, 747)
+        Form.resize(417, 746)
-        self.verticalLayout = QtWidgets.QVBoxLayout(Form)
+        self.gridLayout = QtWidgets.QGridLayout(Form)
-        self.verticalLayout.setContentsMargins(3, 3, 3, 3)
+        self.gridLayout.setObjectName("gridLayout")
-        self.verticalLayout.setObjectName("verticalLayout")
+        self.label_2 = QtWidgets.QLabel(Form)
+        self.label_2.setObjectName("label_2")
+        self.gridLayout.addWidget(self.label_2, 0, 0, 1, 2)
         self.peaktable = QtWidgets.QListWidget(Form)
         self.peaktable.setEditTriggers(QtWidgets.QAbstractItemView.DoubleClicked|QtWidgets.QAbstractItemView.EditKeyPressed)
         self.peaktable.setObjectName("peaktable")
-        self.verticalLayout.addWidget(self.peaktable)
+        self.gridLayout.addWidget(self.peaktable, 1, 0, 1, 2)
-        self.groupBox = QtWidgets.QGroupBox(Form)
+        self.special_checkbox = QtWidgets.QCheckBox(Form)
-        self.groupBox.setObjectName("groupBox")
+        self.special_checkbox.setObjectName("special_checkbox")
-        self.horizontalLayout = QtWidgets.QHBoxLayout(self.groupBox)
+        self.gridLayout.addWidget(self.special_checkbox, 3, 0, 1, 1)
-        self.horizontalLayout.setContentsMargins(3, 3, 3, 3)
+        self.special_comboBox = QtWidgets.QComboBox(Form)
-        self.horizontalLayout.setSpacing(3)
+        self.special_comboBox.setEnabled(False)
-        self.horizontalLayout.setObjectName("horizontalLayout")
+        self.special_comboBox.setObjectName("special_comboBox")
-        self.left_pt = QtWidgets.QSpinBox(self.groupBox)
+        self.special_comboBox.addItem("")
-        self.left_pt.setMaximum(999)
+        self.special_comboBox.addItem("")
-        self.left_pt.setObjectName("left_pt")
+        self.special_comboBox.addItem("")
-        self.horizontalLayout.addWidget(self.left_pt)
+        self.special_comboBox.addItem("")
-        self.right_pt = QtWidgets.QSpinBox(self.groupBox)
+        self.gridLayout.addWidget(self.special_comboBox, 3, 1, 1, 1)
-        self.right_pt.setMaximum(999)
+        spacerItem = QtWidgets.QSpacerItem(20, 30, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Preferred)
-        self.right_pt.setObjectName("right_pt")
+        self.gridLayout.addItem(spacerItem, 4, 0, 1, 1)
-        self.horizontalLayout.addWidget(self.right_pt)
+        self.label_3 = QtWidgets.QLabel(Form)
-        self.average_combobox = QtWidgets.QComboBox(self.groupBox)
+        self.label_3.setObjectName("label_3")
+        self.gridLayout.addWidget(self.label_3, 5, 0, 1, 1)
+        self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
+        self.horizontalLayout_2.setObjectName("horizontalLayout_2")
+        self.left_limit = QtWidgets.QLineEdit(Form)
+        self.left_limit.setObjectName("left_limit")
+        self.horizontalLayout_2.addWidget(self.left_limit)
+        self.right_limit = QtWidgets.QLineEdit(Form)
+        self.right_limit.setObjectName("right_limit")
+        self.horizontalLayout_2.addWidget(self.right_limit)
+        self.limit_combobox = QtWidgets.QComboBox(Form)
+        self.limit_combobox.setObjectName("limit_combobox")
+        self.limit_combobox.addItem("")
+        self.limit_combobox.addItem("")
+        self.horizontalLayout_2.addWidget(self.limit_combobox)
+        self.gridLayout.addLayout(self.horizontalLayout_2, 5, 1, 1, 1)
+        self.label_5 = QtWidgets.QLabel(Form)
+        self.label_5.setObjectName("label_5")
+        self.gridLayout.addWidget(self.label_5, 6, 0, 1, 1)
+        self.average_combobox = QtWidgets.QComboBox(Form)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -45,89 +67,94 @@ class Ui_Form(object):
         self.average_combobox.addItem("")
         self.average_combobox.addItem("")
         self.average_combobox.addItem("")
-        self.horizontalLayout.addWidget(self.average_combobox)
+        self.average_combobox.addItem("")
-        self.verticalLayout.addWidget(self.groupBox)
+        self.gridLayout.addWidget(self.average_combobox, 6, 1, 1, 1)
-        self.groupBox_2 = QtWidgets.QGroupBox(Form)
+        self.label_4 = QtWidgets.QLabel(Form)
-        self.groupBox_2.setCheckable(True)
+        self.label_4.setObjectName("label_4")
-        self.groupBox_2.setChecked(False)
+        self.gridLayout.addWidget(self.label_4, 7, 0, 1, 1)
-        self.groupBox_2.setObjectName("groupBox_2")
+        self.horizontalLayout = QtWidgets.QHBoxLayout()
-        self.horizontalLayout_5 = QtWidgets.QHBoxLayout(self.groupBox_2)
+        self.horizontalLayout.setObjectName("horizontalLayout")
-        self.horizontalLayout_5.setContentsMargins(3, 3, 3, 3)
+        self.xbutton = QtWidgets.QCheckBox(Form)
-        self.horizontalLayout_5.setSpacing(2)
-        self.horizontalLayout_5.setObjectName("horizontalLayout_5")
-        self.special_comboBox = QtWidgets.QComboBox(self.groupBox_2)
-        self.special_comboBox.setObjectName("special_comboBox")
-        self.special_comboBox.addItem("")
-        self.special_comboBox.addItem("")
-        self.special_comboBox.addItem("")
-        self.special_comboBox.addItem("")
-        self.horizontalLayout_5.addWidget(self.special_comboBox)
-        self.verticalLayout.addWidget(self.groupBox_2)
-        self.groupBox_3 = QtWidgets.QGroupBox(Form)
-        self.groupBox_3.setObjectName("groupBox_3")
-        self.gridLayout = QtWidgets.QGridLayout(self.groupBox_3)
-        self.gridLayout.setContentsMargins(3, 3, 3, 3)
-        self.gridLayout.setSpacing(3)
-        self.gridLayout.setObjectName("gridLayout")
-        self.xbutton = QtWidgets.QCheckBox(self.groupBox_3)
         self.xbutton.setObjectName("xbutton")
-        self.gridLayout.addWidget(self.xbutton, 0, 0, 1, 1)
+        self.horizontalLayout.addWidget(self.xbutton)
-        self.ybutton = QtWidgets.QCheckBox(self.groupBox_3)
+        self.ybutton = QtWidgets.QCheckBox(Form)
         self.ybutton.setChecked(True)
         self.ybutton.setObjectName("ybutton")
-        self.gridLayout.addWidget(self.ybutton, 0, 1, 1, 1)
+        self.horizontalLayout.addWidget(self.ybutton)
-        self.graph_checkbox = QtWidgets.QCheckBox(self.groupBox_3)
+        self.gridLayout.addLayout(self.horizontalLayout, 7, 1, 1, 1)
+        self.label = QtWidgets.QLabel(Form)
+        self.label.setObjectName("label")
+        self.gridLayout.addWidget(self.label, 8, 0, 1, 1)
+        self.group_box = QtWidgets.QComboBox(Form)
+        self.group_box.setObjectName("group_box")
+        self.group_box.addItem("")
+        self.group_box.addItem("")
+        self.gridLayout.addWidget(self.group_box, 8, 1, 1, 1)
+        spacerItem1 = QtWidgets.QSpacerItem(20, 20, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Preferred)
+        self.gridLayout.addItem(spacerItem1, 9, 0, 1, 1)
+        self.graph_checkbox = QtWidgets.QCheckBox(Form)
         self.graph_checkbox.setChecked(True)
         self.graph_checkbox.setObjectName("graph_checkbox")
-        self.gridLayout.addWidget(self.graph_checkbox, 1, 0, 1, 1)
+        self.gridLayout.addWidget(self.graph_checkbox, 10, 0, 1, 1)
-        self.graph_combobox = QtWidgets.QComboBox(self.groupBox_3)
+        self.graph_combobox = QtWidgets.QComboBox(Form)
         self.graph_combobox.setEnabled(False)
         self.graph_combobox.setObjectName("graph_combobox")
-        self.gridLayout.addWidget(self.graph_combobox, 1, 1, 1, 1)
+        self.gridLayout.addWidget(self.graph_combobox, 10, 1, 1, 1)
-        self.verticalLayout.addWidget(self.groupBox_3)
+        spacerItem2 = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
-        self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
+        self.gridLayout.addItem(spacerItem2, 12, 0, 1, 1)
-        self.horizontalLayout_2.setContentsMargins(-1, 0, -1, -1)
-        self.horizontalLayout_2.setSpacing(2)
-        self.horizontalLayout_2.setObjectName("horizontalLayout_2")
         self.okButton = QtWidgets.QPushButton(Form)
         icon = QtGui.QIcon.fromTheme("dialog-ok")
         self.okButton.setIcon(icon)
         self.okButton.setObjectName("okButton")
-        self.horizontalLayout_2.addWidget(self.okButton)
+        self.gridLayout.addWidget(self.okButton, 11, 0, 1, 2)
         self.deleteButton = QtWidgets.QPushButton(Form)
         icon = QtGui.QIcon.fromTheme("dialog-cancel")
         self.deleteButton.setIcon(icon)
         self.deleteButton.setObjectName("deleteButton")
-        self.horizontalLayout_2.addWidget(self.deleteButton)
+        self.gridLayout.addWidget(self.deleteButton, 2, 0, 1, 2)
-        self.verticalLayout.addLayout(self.horizontalLayout_2)
+        self.label_2.setBuddy(self.peaktable)
+        self.label_5.setBuddy(self.average_combobox)
+        self.label_4.setBuddy(self.xbutton)
+        self.label.setBuddy(self.group_box)
 
         self.retranslateUi(Form)
         QtCore.QMetaObject.connectSlotsByName(Form)
+        Form.setTabOrder(self.peaktable, self.limit_combobox)
+        Form.setTabOrder(self.limit_combobox, self.average_combobox)
+        Form.setTabOrder(self.average_combobox, self.xbutton)
+        Form.setTabOrder(self.xbutton, self.ybutton)
+        Form.setTabOrder(self.ybutton, self.group_box)
+        Form.setTabOrder(self.group_box, self.graph_checkbox)
+        Form.setTabOrder(self.graph_checkbox, self.graph_combobox)
 
     def retranslateUi(self, Form):
         _translate = QtCore.QCoreApplication.translate
         Form.setWindowTitle(_translate("Form", "Form"))
+        self.label_2.setText(_translate("Form", "Selected points and regions"))
         self.peaktable.setToolTip(_translate("Form", "Edit by entering new value: \n"
 "Single number for points (e.g. 1e-6); \n"
 "two numbers separated by space for regions (e.g. 1e-6 5e-6). \n"
 "Changing between regions and points is NOT possible"))
-        self.groupBox.setTitle(_translate("Form", "Average"))
+        self.special_checkbox.setText(_translate("Form", "Use special value"))
-        self.left_pt.setSuffix(_translate("Form", " pts"))
-        self.left_pt.setPrefix(_translate("Form", "- "))
-        self.right_pt.setSuffix(_translate("Form", " pts"))
-        self.right_pt.setPrefix(_translate("Form", "+ "))
-        self.average_combobox.setItemText(0, _translate("Form", "Mean"))
-        self.average_combobox.setItemText(1, _translate("Form", "Sum"))
-        self.average_combobox.setItemText(2, _translate("Form", "Integral"))
-        self.groupBox_2.setTitle(_translate("Form", "Special value"))
         self.special_comboBox.setToolTip(_translate("Form", "Automatic selection of respective points"))
         self.special_comboBox.setItemText(0, _translate("Form", "max(y)"))
         self.special_comboBox.setItemText(1, _translate("Form", "max(abs(y))"))
         self.special_comboBox.setItemText(2, _translate("Form", "min(y)"))
         self.special_comboBox.setItemText(3, _translate("Form", "min(abs(y))"))
-        self.groupBox_3.setTitle(_translate("Form", "Result"))
+        self.label_3.setText(_translate("Form", "Region around points"))
+        self.limit_combobox.setItemText(0, _translate("Form", "points"))
+        self.limit_combobox.setItemText(1, _translate("Form", "range"))
+        self.label_5.setText(_translate("Form", "Aggregation"))
+        self.average_combobox.setItemText(0, _translate("Form", "Mean"))
+        self.average_combobox.setItemText(1, _translate("Form", "Sum"))
+        self.average_combobox.setItemText(2, _translate("Form", "Integral"))
+        self.average_combobox.setItemText(3, _translate("Form", "Std. deviation"))
+        self.label_4.setText(_translate("Form", "New set based on"))
         self.xbutton.setText(_translate("Form", "x"))
         self.ybutton.setText(_translate("Form", "y"))
+        self.label.setText(_translate("Form", "Group by"))
+        self.group_box.setItemText(0, _translate("Form", "\"Group\" value"))
+        self.group_box.setItemText(1, _translate("Form", "x value"))
         self.graph_checkbox.setText(_translate("Form", "New graph?"))
         self.okButton.setText(_translate("Form", "Apply"))
-        self.deleteButton.setText(_translate("Form", "Delete selected"))
+        self.deleteButton.setText(_translate("Form", "Delete selection"))

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.accepted.connect(shift_dialog.accept) # type: ignore
-        self.buttonBox.rejected.connect(shift_dialog.reject)
+        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.gridLayout.addWidget(self.widget_2, 4, 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.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)
+        self.gridLayout.addWidget(self.comboBox, 1, 0, 1, 2)
-        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
+        self.label_2 = QtWidgets.QLabel(SmoothDialog)
-        self.gridLayout.addItem(spacerItem, 6, 0, 1, 1)
+        self.label_2.setObjectName("label_2")
-        self.y_checkBox = QtWidgets.QCheckBox(SmoothDialog)
+        self.gridLayout.addWidget(self.label_2, 0, 0, 1, 2)
-        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.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.accepted.connect(SmoothDialog.accept) # type: ignore
-        self.buttonBox.rejected.connect(SmoothDialog.reject)
+        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.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>"))
-        self.x_checkBox.setText(_translate("SmoothDialog", "x log-spaced?"))

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)
+        self.widget = EditorWidget(self.centralwidget)
-        font = QtGui.QFont()
+        self.widget.setObjectName("widget")
-        font.setPointSize(10)
+        self.verticalLayout.addWidget(self.widget)
-        self.edit_field.setFont(font)
-        self.edit_field.setObjectName("edit_field")
-        self.verticalLayout.addWidget(self.edit_field)
         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,
+        self.actions.update({
+            'sort': self._data.sort,
             'cut': self._data.cut,
             'norm': self._data.normalize,
-                             'center': self.center})
+            'center': self.center,
+        })
 
     @plot_update
     def update(self, opts: dict):
@@ -279,9 +313,11 @@ class ExperimentContainer(QtCore.QObject):
 
     def get_properties(self) -> dict:
         props = OrderedDict()
-        props['General'] = OrderedDict([('Name', self.name),
+        props['General'] = OrderedDict([
+            ('Name', self.name),
             ('Value', str(self.value)),
-                                        ('Group', str(self.group))])
+            ('Group', str(self.group)),
+        ])
         props['Symbol'] = OrderedDict()
         props['Line'] = OrderedDict()
 
@@ -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'),
+        namespace = {
+            prefix + 'x': (self.x, 'x values'),
             prefix + 'y': [self.y, 'y values'],
             prefix + 'y_err': (self.y_err, 'y error values'),
-                     prefix + 'value': (self.value, str(self.value))}
+            prefix + 'value': (self.value, str(self.value)),
+        }
 
         if len(self._fits) == 1:
             namespace.update({
@@ -459,27 +505,50 @@ class ExperimentContainer(QtCore.QObject):
 
         return namespace
 
-    def eval_expression(self, cmds, namespace):
+    def eval_expression(self, cmds, namespace, i=None, j=None):
-        namespace.update({'x': self.x, 'y': self.y, 'y_err': self.y_err, 'value': self.value})
+        if i is not None:
+            namespace['i'] = i
 
-        if len(self._fits) == 1:
+        if j is not None:
-            namespace.update({"fit['%s']" % (convert(pname, old='tex', new='str')): pvalue.value
+            namespace['j'] = j
-                              for (pname, pvalue) in self._manager[self._fits[0]].parameter.items()})
+
+        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
+                namespace['fit'].update({
-                                  for (pname, pvalue) in self._manager[f].parameter.items()})
+                    "%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()}))
 
 
@@ -559,12 +631,12 @@ class FitContainer(ExperimentContainer):
         if isinstance(color, BaseColor):
             color = color.rgb()
 
-        self.plot_real = PlotItem(x=self._data.x, y=self._data.y.real, name=self.name,
+        self.plot_real = PlotItem(x=self.x, y=self.y.real, name=self.name,
                                   pen=mkPen({'color': color}),
                                   connect='finite', symbol=None)
 
         if np.iscomplexobj(self._data.y):
-            self.plot_imag = PlotItem(x=self._data.x, y=self._data.y.imag, name=self.name,
+            self.plot_imag = PlotItem(x=self.x, y=self.y.imag, name=self.name,
                                       pen=mkPen({'color': color}),
                                       connect='finite', symbol=None)
 
@@ -597,9 +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)
@@ -683,3 +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
 
 
@@ -17,8 +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)
+    extendFits = QtCore.pyqtSignal(list, bool)
 
+    # noinspection PyUnresolvedReferences
     def __init__(self, parent=None):
         super().__init__(parent=parent)
 
@@ -48,11 +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 |
+        item.setFlags(
-                      QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsUserCheckable)
+            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.setData(0, QtCore.Qt.ItemDataRole.UserRole, idd)
-        item.setCheckState(0, QtCore.Qt.Checked)
+        item.setCheckState(0, QtCore.Qt.CheckState.Checked)
 
         self.addTopLevelItem(item)
         self._checked_graphs.add(idd)
@@ -60,31 +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:
+            if graph.data(0, QtCore.Qt.ItemDataRole.UserRole) == gid:
-                for (idd, name) in items:
+                for (idd, name, value) in items:
                     item = QtWidgets.QTreeWidgetItem([name])
-                    item.setData(0, QtCore.Qt.UserRole, idd)
+                    item.setToolTip(0, f'Value: {value}')
-                    item.setCheckState(0, QtCore.Qt.Checked)
+                    item.setData(0, QtCore.Qt.ItemDataRole.UserRole, idd)
-                    item.setFlags(QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsDragEnabled | QtCore.Qt.ItemIsEditable |
+                    item.setCheckState(0, QtCore.Qt.CheckState.Checked)
-                                  QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsUserCheckable)
+                    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
-
+        if update:
             self.update_indexes()
 
     @QtCore.pyqtSlot(QtWidgets.QTreeWidgetItem)
-    def data_change(self, item: QtWidgets.QTreeWidgetItem) -> tuple[set, set]:
+    def data_change(self, item: QtWidgets.QTreeWidgetItem, emit: bool = True) -> tuple[set, set]:
-        idd = item.data(0, QtCore.Qt.UserRole)
+        idd = item.data(0, QtCore.Qt.ItemDataRole.UserRole)
-        is_selected = item.checkState(0) == QtCore.Qt.Checked
+        is_selected = item.checkState(0) == QtCore.Qt.CheckState.Checked
         to_be_hidden = set()
         to_be_shown = set()
 
@@ -102,9 +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)
+                        child.setCheckState(0, QtCore.Qt.CheckState.Checked)
-                        to_be_shown.add(child.data(0, QtCore.Qt.UserRole))
+                        to_be_shown.add(child.data(0, QtCore.Qt.ItemDataRole.UserRole))
-                        self._checked_sets.add(child.data(0, QtCore.Qt.UserRole))
+                        self._checked_sets.add(child.data(0, QtCore.Qt.ItemDataRole.UserRole))
                     self.blockSignals(False)
 
                 # check state change to unchecked
@@ -113,10 +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)
+                        child.setCheckState(0, QtCore.Qt.CheckState.Unchecked)
-                        to_be_hidden.add(child.data(0, QtCore.Qt.UserRole))
+                        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)
@@ -140,9 +152,10 @@ class DataTree(QtWidgets.QTreeWidget):
                         pass
 
             else:
+                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
@@ -150,7 +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())
@@ -176,7 +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:
@@ -188,8 +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],
+        self.management.move_sets([it.data(0, QtCore.Qt.ItemDataRole.UserRole) for it in tobemoved],
-                                  to_parent.data(0, QtCore.Qt.UserRole), take_from,
+                                  to_parent.data(0, QtCore.Qt.ItemDataRole.UserRole), take_from,
                                   pos=-1 if append else row)
 
         self.update_indexes()
@@ -204,7 +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
 
@@ -228,7 +241,7 @@ 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)
+        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])]
 
@@ -240,18 +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:
@@ -266,13 +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)
@@ -281,24 +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))
+                        # add sets inside graph to removal
-                    rm_graphs.append(item.data(0, QtCore.Qt.UserRole))
+                        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 = []
 
@@ -306,26 +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)
 
+            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)
 
@@ -335,24 +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 = item.parent()
-                    item.parent().takeChild(idx)
+                    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.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):
@@ -378,6 +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')
@@ -398,12 +441,16 @@ class DataTree(QtWidgets.QTreeWidget):
             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))
 
         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())
@@ -418,7 +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 = save_action = extend_action = None
+        plt_action = save_action = extend_action = subfit_action = None
         menu.addSeparator()
         col_menu = menu.addMenu('Color cycle')
         for c in available_cycles.keys():
@@ -436,12 +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))
+                idx[graph_id].append(item.data(0, QtCore.Qt.ItemDataRole.UserRole))
-                data = self.management[item.data(0, QtCore.Qt.UserRole)]
+                data = self.management[item.data(0, QtCore.Qt.ItemDataRole.UserRole)]
                 if data.mode == 'fit':
                     has_fits = True
 
@@ -450,6 +497,7 @@ class DataTree(QtWidgets.QTreeWidget):
             plt_action = menu.addAction('Plot fit parameter')
             save_action = menu.addAction('Save fit parameter')
             extend_action = menu.addAction('Extrapolate fit')
+            subfit_action = menu.addAction('Plot partial functions')
 
         action = menu.exec(evt.globalPos())
 
@@ -457,6 +505,9 @@ class DataTree(QtWidgets.QTreeWidget):
         for gid, sets in idx.items():
             s.extend(sets)
 
+        if action is None:
+            return
+
         if action == del_action:
             self.management.delete_sets(s)
 
@@ -474,7 +525,10 @@ class DataTree(QtWidgets.QTreeWidget):
             self.saveFits.emit(s)
 
         elif action == extend_action:
-            self.extendFits.emit(s)
+            self.extendFits.emit(s, False)
+
+        elif action == subfit_action:
+            self.extendFits.emit(s, True)
 
         elif action.parent() == col_menu:
             self.management.set_cycle(s, action.text())
@@ -486,7 +540,7 @@ 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())
@@ -495,11 +549,14 @@ 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:
+                if item.data(0, QtCore.Qt.ItemDataRole.UserRole) in sets:
-                    item.setCheckState(0, QtCore.Qt.Unchecked)
+                    item.setCheckState(0, QtCore.Qt.CheckState.Unchecked)
+                else:
+                    self._checked_sets.add(item.data(0, QtCore.Qt.ItemDataRole.UserRole))
                 iterator += 1
         self.blockSignals(False)
 
@@ -516,6 +573,7 @@ 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))
@@ -526,6 +584,8 @@ class DataWidget(QtWidgets.QWidget, Ui_DataWidget):
         self.propwidget.expansionChanged.connect(self.show_property)
         self.proptable.propertyChanged.connect(self.change_property)
 
+        self.pokemon_toolbutton.clicked.connect(self.catchthemall)
+
         make_action_icons(self)
 
     def add_graph(self, idd: str, name: str):
@@ -533,9 +593,9 @@ 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):
@@ -543,7 +603,7 @@ 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):
@@ -553,7 +613,7 @@ 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)
 
@@ -562,15 +622,23 @@ 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',
+                QtWidgets.QMessageBox.warning(
-                                              'Value %r is not a valid number for `value`.' % value)
+                    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]):
@@ -579,6 +647,12 @@ class DataWidget(QtWidgets.QWidget, Ui_DataWidget):
     def set_name(self, sid, value):
         self.tree.set_name(sid, value)
 
+    def catchthemall(self):
+        from gui_qt.lib.pokemon import QPoke
+
+        dialog = QPoke( parent=self)
+        dialog.exec()
+
     @property
     def management(self):
         return self.tree.management

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))
@@ -108,6 +109,9 @@ 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()
+            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]
@@ -178,6 +205,8 @@ class IntegralWidget(QtWidgets.QWidget, Ui_Form):
             scale = (self.max_y-self.min_y) / area
             self.lines[idx][1].setData(x=integral[:, 0], y=integral[:, 1]*scale + self.min_y)
 
+            self.areas[idx] = area
+
             return area
 
         else:

src/gui_qt/data/point_select.py

@@ -1,6 +1,6 @@
 import re
 
-from ..Qt import QtCore, QtWidgets
+from ..Qt import QtCore, QtWidgets, QtGui
 from .._py.ptstab import Ui_Form
 from ..lib.pg_objects import LogInfiniteLine, RegionItem
 
@@ -27,15 +27,23 @@ class PointSelectWidget(QtWidgets.QWidget, Ui_Form):
         self._last_item = None
         self.connected_figure = ''
 
+        self._avg_modes = ['mean', 'sum', 'integral', 'std']
+        self._special_values = ['max', 'absmax', 'min', 'absmin']
+        self._group_modes = ['group', 'x']
+
         self.okButton.clicked.connect(self.apply)
         self.deleteButton.clicked.connect(self.remove_points)
+
         self.peaktable.itemChanged.connect(self.editing_finished)
         self.peaktable.itemDoubleClicked.connect(self.editing_started)
 
+        self.left_limit.setValidator(QtGui.QDoubleValidator())
+        self.right_limit.setValidator(QtGui.QDoubleValidator())
+
     def keyPressEvent(self, e):
-        if e.key() == QtCore.Qt.Key_Delete:
+        if e.key() == QtCore.Qt.Key.Key_Delete:
             self.remove_points()
-        elif e.key() == QtCore.Qt.Key_F2:
+        elif e.key() == QtCore.Qt.Key.Key_F2:
             self.editing_started()
         else:
             super().keyPressEvent(e)
@@ -91,7 +99,7 @@ class PointSelectWidget(QtWidgets.QWidget, Ui_Form):
             item = QtWidgets.QListWidgetItem(f'{self.pts[-1][0]:.5g} - {self.pts[-1][1]:.5g}')
         else:
             item = QtWidgets.QListWidgetItem(f'{self.pts[-1]:.5g}')
-        item.setFlags(item.flags() ^ QtCore.Qt.ItemIsEditable)
+        item.setFlags(item.flags() ^ QtCore.Qt.ItemFlag.ItemIsEditable)
         self.peaktable.blockSignals(True)
         self.peaktable.addItem(item)
         self.peaktable.blockSignals(False)
@@ -102,21 +110,22 @@ class PointSelectWidget(QtWidgets.QWidget, Ui_Form):
 
     @QtCore.pyqtSlot()
     def apply(self) -> dict:
-        ret_dic = {'avg_range': [self.left_pt.value(), self.right_pt.value()],
+        ret_dic = {
-                   'avg_mode': {0: 'mean', 1: 'sum', 2: 'integral'}[self.average_combobox.currentIndex()],
+            'avg_range': self.get_limits(),
-                   'special': None, 'idx': None,
+            'avg_mode': self._avg_modes[self.average_combobox.currentIndex()],
-                   'xy': (self.xbutton.isChecked(), self.ybutton.isChecked())}
+            'special': None,
+            'idx': None,
+            'xy': (self.xbutton.isChecked(), self.ybutton.isChecked()),
+            'groupby': self._group_modes[self.group_box.currentIndex()],
+        }
 
-        if self.groupBox_2.isChecked():
+        if self.special_checkbox.isChecked():
-            ret_dic['special'] = {0: 'max', 1: 'absmax', 2: 'min', 3: 'absmin'}[self.special_comboBox.currentIndex()]
+            ret_dic['special'] = self._special_values[self.special_comboBox.currentIndex()]
 
         if len(self.pts) != 0:
             ret_dic['idx'] = self.pts
 
-        if self.graph_checkbox.isChecked():
+        gid = self.graph_combobox.currentData() if not self.graph_checkbox.isChecked() else ''
-            gid = ''
-        else:
-            gid = self.graph_combobox.currentData()
 
         self.points_selected.emit(ret_dic, gid)
 
@@ -177,7 +186,7 @@ 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 +196,34 @@ 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.CheckState.Checked)
+
+    @QtCore.pyqtSlot(int, name='on_special_checkbox_stateChanged')
+    def changed_special(self, checked: int):
+        self.graph_combobox.setEnabled(checked != QtCore.Qt.CheckState.Checked)
+
+    def get_limits(self) -> tuple[float, float, str]:
+        try:
+            left = float(self.left_limit.text())
+        except ValueError:
+            left = 0.
+
+        try:
+            right = float(self.right_limit.text())
+        except ValueError:
+            right = 0.
+
+        return left, right, self.limit_combobox.currentText()
+

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)),
+        if len(y) == 1:
-                  PlotItem(x=x, y=y.imag, name=name, pen=mkPen(color=color))]
+            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
+import numpy as np
-from numpy.fft import fft, fftfreq, fftshift
+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')
+        self.ls_lineedit.hide()
-    @QtCore.pyqtSlot(float, name='on_ph0slider_valueChanged')
-    def _temp_phase(self, *args):
-        ph0, ph1, pvt = self.get_value()
-        self.pvt_line.setValue(pvt)
 
-        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):
+        self.shift_box.clicked.connect(self._update_shift)
-        real_plt = PlotItem(x=x, y=y.real, pen=mkPen('b'))
+        self.ls_spinbox.valueChanged.connect(self._update_shift)
-        # imag_plt = (x=x, y=y.imag, pen=pg.mkPen('r'))
+        self.ls_lineedit.setValidator(QtGui.QDoubleValidator())
-        self.graphicsView.addItem(real_plt)
+        self.ls_lineedit.textChanged.connect(self._update_shift)
-        # self.graphicsView.addItem(imag_plt)
 
+        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))
+        if baseline:
-        self.data.append((x, y, x_fft))
+            QPreviewDialog._temp_baseline_freq(y_fft)
 
-        xlimits = (max(x.min(), self._limits[0][0]), min(x.max(), self._limits[0][1]))
+        return x_fft, y_fft
-        ylimit = max(self._limits[1], y.real.max())
+
-        self._limits = xlimits, ylimit
+    @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):
+        for k, v in enumerate(self.apods[index].params):
-            widgt = FormWidget(name=v)
+            widget = FormWidget(name=v)
-            widgt.valueChanged.connect(self._temp_apod)
+            widget.value = 1
-            self.widget_layout.addWidget(widgt)
+            widget.valueChanged.connect(self._update_apod)
+            self.widget_layout.addWidget(widget)
 
         self.widget_layout.addStretch()
-        self._temp_apod()
+        self._update_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
 
     def _get_parameter(self):
         p = []
@@ -201,8 +341,104 @@ class QApodDialog(QPreviewDialogs, Ui_ApodEdit):
 
         return p
 
-    def get_value(self):
+    @QtCore.pyqtSlot(int, name='on_ls_combobox_currentIndexChanged')
-        apodmodel = self.apods[self.apodcombobox.currentIndex()]
+    def change_ls(self, idx: int) -> None:
-        p = self._get_parameter()
+        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):
@@ -35,12 +35,12 @@ 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',
+        self.selection_real = PlotItem(x=[], y=[], symbolSize=25, symbol='x',
                                        pen=None, symbolPen='#c9308e', symbolBrush='#c9308e')
-        self.selection_imag = PlotDataItem(x=[], y=[], symbolSize=25, symbol='+',
+        self.selection_imag = PlotItem(x=[], y=[], symbolSize=25, symbol='+',
                                        pen=None, symbolPen='#dcdcdc', symbolBrush='#dcdcdc')
 
     def __call__(self, items: dict):
@@ -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 self.as_string(val)
-                return f'{val.real:.8g}{val.imag:+.8g}j'
-            else:
-                return f'{val:.8g}'
 
-        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:
+    def headerData(self, section: int, orientation, role=QtCore.Qt.ItemDataRole.DisplayRole) -> Any:
-        if role == QtCore.Qt.DisplayRole:
+        if role == QtCore.Qt.ItemDataRole.DisplayRole:
-            if orientation == QtCore.Qt.Horizontal:
+            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/editors/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
@@ -186,10 +187,10 @@ class CodeEditor(QtWidgets.QPlainTextEdit):
         self.highlight = PythonHighlighter(self.document())
 
     def keyPressEvent(self, evt):
-        if evt.key() == QtCore.Qt.Key_Tab:
+        if evt.key() == QtCore.Qt.Key.Key_Tab:
             # use spaces instead of tab
             self.insertPlainText(' '*4)
-        elif evt.key() == QtCore.Qt.Key_Insert:
+        elif evt.key() == QtCore.Qt.Key.Key_Insert:
             self.setOverwriteMode(not self.overwriteMode())
         else:
             super().keyPressEvent(evt)
@@ -224,7 +225,7 @@ class CodeEditor(QtWidgets.QPlainTextEdit):
 
     def paintevent_linenumber(self, evt):
         painter = QtGui.QPainter(self.current_linenumber)
-        painter.fillRect(evt.rect(), QtCore.Qt.lightGray)
+        painter.fillRect(evt.rect(), QtCore.Qt.GlobalColor.lightGray)
 
         block = self.firstVisibleBlock()
         block_number = block.blockNumber()
@@ -236,9 +237,9 @@ class CodeEditor(QtWidgets.QPlainTextEdit):
         while block.isValid() and (top <= evt.rect().bottom()):
             if block.isVisible() and (bottom >= evt.rect().top()):
                 number = str(block_number + 1)
-                painter.setPen(QtCore.Qt.black)
+                painter.setPen(QtCore.Qt.GlobalColor.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)
+                                 QtCore.Qt.AlignmentFlag.AlignRight, number)
 
             block = block.next()
             top = bottom
@@ -251,7 +252,7 @@ class CodeEditor(QtWidgets.QPlainTextEdit):
         if not self.isReadOnly():
             selection = QtWidgets.QTextEdit.ExtraSelection()
 
-            line_color = QtGui.QColor(QtCore.Qt.yellow).lighter(180)
+            line_color = QtGui.QColor(QtCore.Qt.GlobalColor.yellow).lighter(180)
 
             selection.format.setBackground(line_color)
             selection.format.setProperty(QtGui.QTextFormat.FullWidthSelection, True)
@@ -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/editors/script_editor.py

@@ -0,0 +1,30 @@
+from __future__ import annotations
+
+from pathlib import Path
+
+from .usermodeleditor import QUsermodelEditor
+from ..Qt import QtWidgets, QtCore, QtGui
+
+
+class QEditor(QUsermodelEditor):
+    runSignal = QtCore.pyqtSignal(str)
+
+    def __init__(self, path: str | Path = None, parent=None):
+        super().__init__(path, parent=parent)
+
+        self.add_run_button()
+
+    def add_run_button(self):
+        self.disclaimer = QtWidgets.QLabel("This is work in progress and less than perfect :(")
+        self.disclaimer.setStyleSheet('QLabel {color: rgb(255, 0, 0); font-weight: bold; font-size: 2.5em;};')
+        self.centralwidget.layout().insertWidget(0, self.disclaimer)
+
+        self.run_button = QtWidgets.QPushButton("Run")
+        self.centralwidget.layout().addWidget(self.run_button)
+
+        self.run_button.clicked.connect(self.start_script)
+
+    @QtCore.pyqtSlot()
+    def start_script(self):
+        self.runSignal.emit(self.edit_field.toPlainText())
+

src/gui_qt/editors/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 .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)
@@ -50,18 +50,20 @@ class QUsermodelEditor(QtWidgets.QMainWindow):
         self.menuFile.addAction('Close', self.close, QtGui.QKeySequence.Quit)
 
         self.resize(800, 600)
-        self.setGeometry(QtWidgets.QStyle.alignedRect(
+        self.setGeometry(
-            QtCore.Qt.LeftToRight, QtCore.Qt.AlignCenter,
+            QtWidgets.QStyle.alignedRect(
-            self.size(), QtWidgets.qApp.desktop().availableGeometry()
+                QtCore.Qt.LayoutDirection.LeftToRight,
-        ))
+                QtCore.Qt.AlignmentFlag.AlignCenter,
+                self.size(),
+                QtWidgets.qApp.desktop().availableGeometry()
+            )
+        )
 
-    @property
     def is_modified(self):
-        return self.edit_field.document().isModified()
+        return self.edit_field.editor.document().isModified()
 
-    @is_modified.setter
+    def set_modified(self, val: bool):
-    def is_modified(self, val: bool):
+        self.edit_field.editor.document().setModified(val)
-        self.edit_field.document().setModified(val)
 
     @QtCore.pyqtSlot()
     def open_file(self):
@@ -75,17 +77,22 @@ class QUsermodelEditor(QtWidgets.QMainWindow):
     def read_file(self, fname: str | Path):
         self.set_fname_opts(fname)
 
+        if self.fname is not None:
             with self.fname.open('r') as f:
                 self.edit_field.setPlainText(f.read())
 
     def set_fname_opts(self, fname: str | Path):
+        fname = Path(fname)
+        if fname.is_file():
             self.fname = Path(fname)
             self._dir = self.fname.parent
             self.setWindowTitle('Edit ' + str(fname))
+        elif fname.is_dir():
+            self._dir = fname
+
 
-    @property
     def changes_saved(self) -> bool:
-        if not self.is_modified:
+        if not self.is_modified():
             return True
 
         ret = QtWidgets.QMessageBox.question(self, 'Time to think',
@@ -97,9 +104,9 @@ class QUsermodelEditor(QtWidgets.QMainWindow):
             self.save_file()
 
         if ret == QtWidgets.QMessageBox.No:
-            self.is_modified = False
+            self.set_modified(False)
 
-        return not self.is_modified
+        return not self.is_modified()
 
     @QtCore.pyqtSlot()
     def save_file(self):
@@ -111,9 +118,9 @@ class QUsermodelEditor(QtWidgets.QMainWindow):
 
             self.set_fname_opts(outfile)
 
-            self.is_modified = False
+            self.set_modified(False)
 
-        return self.is_modified
+        return self.is_modified()
 
     @QtCore.pyqtSlot()
     def overwrite_file(self):
@@ -123,10 +130,10 @@ class QUsermodelEditor(QtWidgets.QMainWindow):
 
         self.modelsChanged.emit()
 
-        self.is_modified = False
+        self.set_modified(False)
 
     def closeEvent(self, evt: QtGui.QCloseEvent):
-        if not self.changes_saved:
+        if not self.changes_saved():
             evt.ignore()
         else:
             super().closeEvent(evt)

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
+from ..lib.iconloading import get_icon
-
+from ..lib.tables import TableWidget
-
-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()
 
 
 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
+    counterRole = QtCore.Qt.ItemDataRole.UserRole + 1
-    operatorRole = QtCore.Qt.UserRole + 2
+    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,
+        operators = [
-                     QtCore.Qt.Key_Minus, QtCore.Qt.Key_Slash]
+            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:
+        elif evt.key() == QtCore.Qt.Key.Key_Space:
-            for item in self.treeWidget.selectedItems():
+            for item in self.selectedItems():
-                item.setCheckState(0, QtCore.Qt.Checked) if item.checkState(
+                cs = item.checkState(0)
-                    0) == QtCore.Qt.Unchecked else item.setCheckState(0, QtCore.Qt.Unchecked)
+                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,
+    def add_function(self,
-                     parent: QtWidgets.QTreeWidgetItem = None, children: list = None, active: bool = True, **kwargs):
+                     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.setCheckState(QtCore.Qt.CheckState.Checked)
-            item.setData(QtCore.Qt.UserRole+1, sid)
+            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

@@ -1,22 +1,24 @@
 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):
     value_requested = QtCore.pyqtSignal(int)
 
-    def __init__(self, parent=None):
+    def __init__(self, func_id: int, parent=None):
         super().__init__(parent=parent)
         self.setupUi(self)
 
         self.func = None
         self.func_idx = None
+        self.func_id = func_id
         self.max_width = QtCore.QSize(0, 0)
         self.global_parameter = []
         self.data_parameter = []
@@ -27,16 +29,15 @@ 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 \
+            if (evt.key() == QtCore.Qt.Key.Key_Right) and (evt.modifiers() == modifiers):
-                    (evt.modifiers() == QtCore.Qt.ControlModifier | QtCore.Qt.ShiftModifier):
                 self.change_single_parameter(src.value, sender=src)
                 self.select_next_preview(1)
 
                 return True
 
-            elif (evt.key() == QtCore.Qt.Key_Left) and \
+            elif (evt.key() == QtCore.Qt.Key.Key_Left) and (evt.modifiers() == modifiers):
-                    (evt.modifiers() == QtCore.Qt.ControlModifier | QtCore.Qt.ShiftModifier):
                 self.change_single_parameter(src.value, sender=src)
                 self.select_next_preview(-1)
 
@@ -62,8 +63,7 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         self.glob_values = [1] * len(func.params)
 
         for k, v in enumerate(func.params):
-            name = convert(v)
+            widgt = ParameterGlobalWidget(name=v, parent=self.scrollwidget)
-            widgt = FitModelWidget(label=name, parent=self.scrollwidget)
             widgt.parameter_pos = k
             widgt.func_idx = idx
             try:
@@ -78,11 +78,12 @@ 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 +93,7 @@ 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 +115,22 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         self.scrollwidget.layout().addStretch(1)
         self.scrollwidget2.layout().addStretch(1)
 
-    def set_links(self, parameter):
+    # def set_links(self, parameter):
-        for w in self.global_parameter:
+    #     for w in self.global_parameter:
-            if isinstance(w, FitModelWidget):
+    #         if isinstance(w, FitModelWidget):
-                w.add_links(parameter)
+    #             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 +151,13 @@ 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 +173,7 @@ 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 +191,11 @@ 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 +206,50 @@ 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 = []
+        param_general = []
-        is_linked = []
 
         for g in self.global_parameter:
-            if isinstance(g, FitModelWidget):
+            if isinstance(g, ParameterGlobalWidget):
-                p_i, bds_i, fixed_i, global_i, link_i = g.get_parameter()
+                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])
+                        # set has no oen value
-                        if is_global[i]:
+                        p.append(param_general[i].copy())
-                            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])
                     else:
-                        p.append(p_i)
+                        lb, ub = bds[i]
-
                         try:
-                        if p[i] > ub[i]:
+                            if not ((lb < p_i < ub) or (not is_fixed[i])):
-                            raise ValueError(f'Parameter {g.name} is outside bounds ({lb[i]}, {ub[i]})')
+                                raise ValueError(f'Parameter {g.name} is outside bounds ({lb}, {ub})')
                         except TypeError:
                             pass
 
-                    try:
+                        # create Parameter
-                        if p[i] < lb[i]:
+                        p.append(
-                            raise ValueError(f'Parameter {g.name} is outside bounds ({lb[i]}, {ub[i]})')
+                            Parameter(name=g.name, value=p_i, lb=lb, ub=ub, var=is_fixed[i])
-                    except TypeError:
+                        )
-                        pass
 
                 else:
                     if p_i is None:
@@ -260,20 +261,28 @@ 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):
+            for i, g in enumerate(num_parameter):
-                if isinstance(g, SelectionWidget):
+                val = parameter[i]
-                    continue
                 g.set_parameter(val)
+                self.glob_values[i] = val
 
         else:
             new_param = self.data_values[set_id]
-            min_len = min(param_len, len(new_param), len(new_param))
+            min_len = min(param_len, len(new_param))
             for i in range(min_len):
                 new_param[i] = parameter[i]
 
@@ -291,10 +300,14 @@ class ParameterSingleWidget(QtWidgets.QWidget):
 
         self._init_ui()
 
-        self._name = name
+        self.name = name
-        self.label.setText(convert(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 +316,18 @@ class ParameterSingleWidget(QtWidgets.QWidget):
         layout.setContentsMargins(2, 2, 2, 2)
         layout.setSpacing(2)
 
-        self.label = QtWidgets.QLabel(self)
+        self.parametername = QtWidgets.QLabel(self)
-        layout.addWidget(self.label)
+        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 +341,139 @@ 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__('Fit', 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:
+        except Exception as e:
-            pass
+            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

@@ -9,10 +9,13 @@ 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
@@ -38,8 +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.show_combobox.setItemData(0, self._current_model, QtCore.Qt.ItemDataRole.UserRole)
-        self.default_combobox.setItemData(0, self._current_model, QtCore.Qt.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)
@@ -49,7 +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()
@@ -74,19 +77,18 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
         """
         w = self.param_widgets[idx]
         self.stackedWidget.removeWidget(w)
+        w.setParent(None)
         w.deleteLater()
         del self.param_widgets[idx]
+        _, func_id = self.functionwidget.get_selected()
 
-        if len(self.functionwidget) == 0:
+        self.get_functions()
+
+        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):
@@ -106,7 +108,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
             if function is None:
                 return
 
-            dialog = QFitParameterWidget(self.stackedWidget)
+            dialog = QFitParameterWidget(function_id, self.stackedWidget)
             data_names = self.data_table.data_list(include_name=True)
 
             dialog.set_function(function, function_idx)
@@ -120,7 +122,7 @@ 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
@@ -148,6 +150,13 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
         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)
@@ -170,7 +179,7 @@ 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
@@ -184,7 +193,7 @@ 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)
@@ -201,9 +210,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
 
         for m in self.models[model_id]:
             func_id = m['cnt']
-            self.stackedWidget.removeWidget(self.param_widgets[func_id])
+            self.remove_function(func_id)
-
-            self.param_widgets.pop(func_id)
 
         self._complex.pop(model_id)
         self._func_list.pop(model_id)
@@ -214,59 +221,57 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
         if len(self.models) == 1:
             self.model_frame.hide()
 
-    def _prepare(self, model: list, function_use: list = None,
+    def _prepare(
-                 parameter: dict = None, add_idx: bool = False, cnt: int = 0) -> tuple[dict, int]:
+            self,
+            model: list,
+            function_use: list = None,
+            parameter: dict = None,
+            add_idx: bool = False,
+            cnt: int = 0,
+    ) -> tuple[dict, int]:
+
         if parameter is None:
-            parameter = {'parameter': {}, 'lb': (), 'ub': (), 'var': [],
+            parameter = {
-                         'glob': {'idx': [], 'p': [], 'var': [], 'lb': [], 'ub': []},
+                'data_parameter': {},
-                         'links': [], 'color': []}
+                '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['color'].append(f['color'])
-
+            parameter['global_parameter'].extend(glob)
-            parameter['lb'] += lb
-            parameter['ub'] += ub
-            parameter['var'] += var
-            parameter['links'] += links
-            parameter['color'] += [f['color']]
 
             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']:
+                if p_k in parameter['data_parameter']:
-                    params, kw = parameter['parameter'][p_k]
+                    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)
+                    parameter['data_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]
 
             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, function_use=function_use, add_idx=add_idx, cnt=cnt)
 
         return parameter, cnt
 
@@ -277,30 +282,46 @@ 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():
+        for model_name, model_parameter in self.models.items():
-            func, order, param_len = ModelFactory.create_from_list(mod)
+            func, order, param_len, _ = ModelFactory.create_from_list(model_parameter)
-
+            multiple_funcs = isinstance(func, MultiModel)
             if func is None:
                 continue
 
-            if k in data:
+            func = Model(func)
-                parameter, _ = self._prepare(mod, function_use=data[k], add_idx=isinstance(func, MultiModel))
+
-                if parameter is None:
+            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]
+                parameter['complex'] = self._complex[model_name]
-                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]
 
-                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
@@ -331,7 +352,7 @@ 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():
@@ -374,7 +395,7 @@ 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:
@@ -409,31 +430,37 @@ 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:
+                p_value = [pp.value for pp in p]
-                    # plot only previews with different parameter
-                    continue
-
-                seen_parameter.append((p, kwargs))
 
                 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):
@@ -441,7 +468,7 @@ 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))
@@ -449,15 +476,17 @@ 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]):
         # which data uses which model
         data = self.data_table.collect_data(default=self.default_combobox.currentData())
 
+        for fitted_model, fitted_data in data.items():
             glob_fit_parameter = []
 
-        for fitted_model, fitted_data in data.items():
             for fit_id, fit_curve in parameter.items():
                 if fit_id in fitted_data:
                     fit_parameter = list(fit_curve.parameter.values())
@@ -474,7 +503,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
             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

@@ -8,13 +8,13 @@ from typing import Any
 
 import numpy as np
 
-from gui_qt.Qt import QtCore, QtWidgets, QtGui
+from ..Qt import QtCore, QtWidgets, QtGui
-from gui_qt._py.fitcreationdialog import Ui_Dialog
+from .._py.fitcreationdialog import Ui_Dialog
-from gui_qt.lib.namespace import QNamespaceWidget
+from ..editors.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'
 
+            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
@@ -14,7 +18,7 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
     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)
 
@@ -26,71 +30,98 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
         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))
 
-        self._prevs = {}
+        self._previous_fits = {}
-        self._models = {}
+        self._opts = []
+        self._results = {}
+        self.graph_opts = {}
+        self.last_idx = None
+        self.func_colors = sub_colors
 
+        self.fit_plot = self.graphicsView.addPlot(row=1, col=0, title='Fit')
+        self.resid_plot = self.graphicsView.addPlot(row=0, col=0, title='Residual')
+
+        for orient in ['top', 'bottom', 'left', 'right']:
+            self.fit_plot.getAxis(orient).logTickValues = logTickValues
+            self.resid_plot.getAxis(orient).logTickValues = logTickValues
+
+        self.graphicsView.ci.layout.setRowStretchFactor(0, 1)
+        self.graphicsView.ci.layout.setRowStretchFactor(1, 2)
+
+        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.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.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)
+        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 = management.data[idx]
+            data_k = self._management.data[idx]
 
-            if res.name not in self._models:
+            self._previous_fits[idx] = []
-                self._models[res.name] = []
-
-            self._models[res.name].append(idx)
-
-            self._prevs[idx] = []
             for fit in data_k.get_fits():
-                self._prevs[idx].append((fit.name, fit.statistics, fit.nobs-fit.nvar))
+                self._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.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.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.cmap = RdBuCMap(vmin=-1, vmax=1)
-
-        self.sets_comboBox.blockSignals(True)
-        for n in self._models.keys():
-            self.sets_comboBox.addItem(n)
-        self.sets_comboBox.blockSignals(False)
-
         self.set_parameter(0)
-        self.buttonBox.accepted.connect(self.accept)
-
-        self.param_tableWidget.itemClicked.connect(self.show_results)
-        self.param_tableWidget.horizontalHeader().sectionClicked.connect(lambda i: self.show_results(None, idx=i))
-
-        self.graph_checkBox.stateChanged.connect(lambda x: self.graph_comboBox.setEnabled(x == QtCore.Qt.Unchecked))
-
-        self.logy_box.stateChanged.connect(lambda x: self.fitplot.setLogMode(y=bool(x)))
-        self.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()
@@ -99,56 +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)
+        set_id = self.sets_comboBox.itemData(idx, QtCore.Qt.ItemDataRole.UserRole)
-        sets = self._models[model_name]
-        self.param_tableWidget.setColumnCount(len(sets))
-
-        r = self._results[sets[0]]
-        self.param_tableWidget.setRowCount(len(r.parameter))
-
-        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)
-
-        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()):
+        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)
+
             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('-'))
+                self.param_tableWidget.setItem(2*j+1, 0, QtWidgets.QTableWidgetItem('-'))
             else:
-                    self.param_tableWidget.setItem(2*j+1, i, QtWidgets.QTableWidgetItem())
+                self.param_tableWidget.setItem(2*j+1, 0, QtWidgets.QTableWidgetItem())
             item = QtWidgets.QTableWidgetItem(item_text)
-                self.param_tableWidget.setItem(j, i, item)
+            self.param_tableWidget.setItem(j, 0, item)
 
-        self.param_tableWidget.resizeColumnsToContents()
+        self.param_tableWidget.resizeColumnToContents(0)
-        self.param_tableWidget.selectColumn(0)
+        self.show_results(idx)
-        self.show_results(None, idx=0)
 
     @QtCore.pyqtSlot(int, name='on_reject_fit_checkBox_stateChanged')
     @QtCore.pyqtSlot(int, name='on_del_prev_checkBox_stateChanged')
     def change_opts(self, _):
-        idx = self.param_tableWidget.currentIndex().column()
+        idx = self.sets_comboBox.currentIndex()
 
-        self._opts[idx] = (self.reject_fit_checkBox.checkState() == QtCore.Qt.Checked,
+        self._opts[idx] = (self.reject_fit_checkBox.checkState() == QtCore.Qt.CheckState.Checked,
-                           self.del_prev_checkBox.checkState() == QtCore.Qt.Checked)
+                           self.del_prev_checkBox.checkState() == QtCore.Qt.CheckState.Checked)
 
-    def show_results(self, item, idx=None):
+    def show_results(self, idx):
-        if item is not None:
+        set_id = self.sets_comboBox.itemData(idx, QtCore.Qt.ItemDataRole.UserRole)
-            idx = self.param_tableWidget.indexFromItem(item).column()
-
-        set_id = self.param_tableWidget.horizontalHeaderItem(idx).data(QtCore.Qt.UserRole)
         self.set_plot(set_id)
         self.set_correlation(set_id)
         self.set_statistics(set_id)
-
         self.reject_fit_checkBox.blockSignals(True)
         self.reject_fit_checkBox.setChecked(self._opts[idx][0])
         self.reject_fit_checkBox.blockSignals(False)
@@ -156,27 +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)
+            for f, c in zip(sub_funcs, self.func_colors[idx]):
-        self.residplot.setLogMode(x=res.islog)
+                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():
@@ -207,35 +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:
@@ -249,14 +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'))
@@ -272,32 +357,37 @@ 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()
 
+            parts = self.partial_checkBox.checkState() == QtCore.Qt.CheckState.Checked
 
-            parts = self.partial_checkBox.checkState() == QtCore.Qt.Checked
+            extrapolate = [None, None, None, None]
-
+            error = []
-            extrapolate = [None, None, None]
             if self.extrapolate_box.isChecked():
                 try:
                     extrapolate[0] = float(self.minx_line.text())
-                except TypeError:
+                except (TypeError, ValueError):
-                    pass
+                    error.append('Start value is missing')
                 try:
                     extrapolate[1] = float(self.maxx_line.text())
-                except TypeError:
+                except (TypeError, ValueError):
-                    pass
+                    error.append('End value is missing')
                 try:
                     extrapolate[2] = int(self.numx_line.text())
-                except TypeError:
+                except (TypeError, ValueError):
-                    pass
+                    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()
 
@@ -331,10 +421,13 @@ class FitExtension(QtWidgets.QDialog):
         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.Horizontal)
+        self.buttonBox.setOrientation(QtCore.Qt.Orientation.Horizontal)
-        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
+        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel | QtWidgets.QDialogButtonBox.Ok)
-        gridLayout.addWidget(self.buttonBox, 3, 0, 1, 2)
+        gridLayout.addWidget(self.buttonBox, 4, 0, 1, 2)
 
         self.setLayout(gridLayout)
 
@@ -342,12 +435,13 @@ class FitExtension(QtWidgets.QDialog):
         self.buttonBox.rejected.connect(self.reject)
 
     @property
-    def values(self):
+    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
+        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]
-
-        for (real_plot, imag_plot, err_plot), n in zip(plots, name):
         toplevel = len(self.sets)
+
+        self.listWidget.blockSignals(True)
+        for (real_plot, imag_plot, err_plot), n in zip(plots, name):
             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.setData(QtCore.Qt.ItemDataRole.UserRole, n)
-            list_item.setFlags(QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsUserCheckable)
+            list_item.setFlags(
-            list_item.setCheckState(QtCore.Qt.Checked)
+                QtCore.Qt.ItemFlag.ItemIsEnabled |
+                QtCore.Qt.ItemFlag.ItemIsSelectable |
+                QtCore.Qt.ItemFlag.ItemIsUserCheckable
+            )
+            list_item.setCheckState(QtCore.Qt.CheckState.Checked)
             self.listWidget.addItem(list_item)
 
+            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):
@@ -181,19 +267,20 @@ 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:
+            if n in self._active:
-                self.active.remove(n)
+                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)
 
+        if not self._block:
             self._update_zorder()
             self.show_legend()
 
@@ -225,8 +312,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             return
 
         for a in idlist:
-            if a not in self.active:
+            if a not in self._active:
-                self.active.append(a)
+                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:
+            if r in self._active:
-                self.active.remove(r)
+                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(str, name='on_title_lineedit_textChanged')
-    @QtCore.pyqtSlot(name='on_xaxis_linedit_returnPressed')
+    @QtCore.pyqtSlot(str, name='on_xaxis_linedit_textChanged')
-    @QtCore.pyqtSlot(name='on_yaxis_linedit_returnPressed')
+    @QtCore.pyqtSlot(str, name='on_yaxis_linedit_textChanged')
-    def labels_changed(self):
+    def labels_changed(self, text: str):
-        label = {self.title_lineedit: 'title', self.xaxis_linedit: 'x', self.yaxis_linedit: 'y'}[self.sender()]
+        label = {
-        self.set_label(**{label: self.sender().text()})
+            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'),
+            self.plotItem.setLabel(
-                                   **{'font-size': '10pt', 'color': self._fgcolor.name()})
+                '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'),
+            self.plotItem.setLabel(
-                                   **{'font-size': '10pt', 'color': self._fgcolor.name()})
+                '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.set_range(x=r[0], y=r[1])
-        self.plotItem.enableAutoRange()
 
     def enable_picking(self, enabled: bool):
         if enabled:
@@ -435,6 +539,10 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
 
         if self.graphic.plotItem.sceneBoundingRect().contains(evt.scenePos()) and evt.button() == 1:
             pos = vb.mapSceneToView(evt.scenePos())
+
+            if not _inside_range(pos.x(), pos.y(), vb.viewRange()):
+                return
+
             _x, _y = pos.x(), pos.y()
 
             if self.log[0]:
@@ -460,9 +568,9 @@ 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 +602,14 @@ 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 +631,14 @@ 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 +674,14 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
 
         else:
             if os.path.exists(outfile):
-                if QtWidgets.QMessageBox.warning(self, 'Export graphic',
+                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:
+                        QtWidgets.QMessageBox.No
+                ) == QtWidgets.QMessageBox.No:
                     return
 
             bg_color = self._bgcolor
@@ -608,21 +720,25 @@ 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 item_dic:
                 if len(item) == 2:
                     # plot can show errorbars
+                    if len(item_dic['x']):
                         item_dic['yerr'] = item[1].opts['topData']
-
+                    else:
-            if item_dic:
+                        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 +761,8 @@ 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 +809,7 @@ 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 +825,7 @@ 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 +842,7 @@ 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 +853,12 @@ 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
+
+
+def _inside_range(x: float, y: float, ranges: list[list[float]]) -> bool:
+    x_range, y_range = ranges
+    return (x_range[0] <= x <= x_range[1]) and (y_range[0] <= y <= y_range[1])

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)
@@ -98,15 +111,19 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
 
     @QtCore.pyqtSlot(int, name='on_preview_spinBox_valueChanged')
     def show_preview(self, line_no: int):
-        preview, width = self.reader.make_preview(line_no)
+        preview, width, comments = self.reader.make_preview(line_no)
         self.ascii_table.setRowCount(min(line_no, len(preview)))
-        self.ascii_table.setColumnCount(width)
+        self.ascii_table.setColumnCount(width + 1)
 
         for i, line in enumerate(preview):
+            comment_line = comments[i]
             for j, field in enumerate(line):
                 it = QtWidgets.QTableWidgetItem(field)
                 self.ascii_table.setItem(i, j, it)
 
+            it = QtWidgets.QTableWidgetItem(comment_line)
+            self.ascii_table.setItem(i, len(line), it)
+
         self.ascii_table.resizeColumnsToContents()
 
     @QtCore.pyqtSlot(int, name='on_column_checkBox_stateChanged')
@@ -115,7 +132,10 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
         self.ascii_table.setHorizontalHeaderLabels(map(str, range(1, self.ascii_table.columnCount() + 1)))
         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):
@@ -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.
+        x = self.x_lineedit.text()
+        is_valid = True
+        if x:
             try:
-            x = int(self.x_lineedit.text())-1
+                x = int(x)-1
-            print(x)
             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,
+            ret_dic = self.reader.export(
-                                         mode=self.buttonGroup.checkedButton().text(),
+                x=x,
-                                         col_names=col_header)
+                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.setFlags(
-            item.setCheckState(QtCore.Qt.Unchecked)
+                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.setFlags(QtCore.Qt.ItemFlag.NoItemFlags)
-                item.setText(f'{opts[1]:.2f} K for {opts[1] / 60:.0f} min')
+                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.setData(QtCore.Qt.ItemDataRole.UserRole, ref.fname)
-            item.setFlags(QtCore.Qt.ItemIsEnabled)
+            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,
+        slope_type = {
+            self.none_radioButton: None,
             self.isotherm_radioButton: 'iso',
-                      self.slope_radioButton: 'curve'}[self.buttonGroup.checkedButton()]
+            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,
+            raw_sample, drift_value, sample_data, empty_data, slope = self.calibrator.get_data(self.sample_idx, slope=slope_type, limits=limit)
-                                                                                               slope=slope_type)
         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")}"',
+            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']))})
+                '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")}"',
+                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],})
+                    '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())
+                c_num = max(colors.keys())+1
-                colors[c_num + 1] = (f'color{c_num + 1}', sc)
+                colors[c_num] = (f'color{c_num}', sc)
-                new_colors.append((c_num + 1, f'color{c_num + 1}', sc))
+                new_colors.append((c_num, f'color{c_num}', sc))
 
-            new_s.set_symbol(**{'symbol': item['symbol'].value, 'size': item['symbolsize'] / 10., 'color': c_num,
+            new_s.set_symbol(**{
-                                'fill color': c_num, 'fill pattern': 1})
+                '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'],
+            new_s.set_line(**{
-                              'linestyle': item['linestyle'].to_agr()})
+                'color': c_num,
+                'linewidth': item['linewidth'],
+                'linestyle': item['linestyle'].to_agr()
+            })
 
             if plot_label:
-                new_s.set_property(comment=f'"{item["name"]}"',
+                new_s.set_property(
-                                   legend=f'"{convert(item["name"], old="tex", new="agr")}"')
+                    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
@@ -20,46 +22,67 @@ 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.type() == QtCore.QEvent.Type.KeyPress:
-            if evt.key() == QtCore.Qt.Key_Delete:
+            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.start_lineedit.setEnabled(state == QtCore.Qt.CheckState.Checked)
-        self.stop_lineedit.setEnabled(state == QtCore.Qt.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',
+            infiles, _ = QtWidgets.QFileDialog.getOpenFileNames(
+                caption='Select HDF files',
                 directory=str(self.path),
-                                                                filter='HDF files (*.h5)')
+                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',
+            infiles = QtWidgets.QFileDialog.getExistingDirectory(
+                caption='Select input directory',
                 directory=str(self.path),
-                                                                 options=QtWidgets.QFileDialog.ShowDirsOnly)
+                options=QtWidgets.QFileDialog.ShowDirsOnly,
+            )
+            infiles = [infiles] if infiles else infiles
 
         if infiles:
-                self.listWidget.addItem(infiles)
+            self.listWidget.addItems(infiles)
-                self.label.setText(str(pathlib.Path(infiles).parent))
+            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',
+        outfile = QtWidgets.QFileDialog.getExistingDirectory(
+            self,
+            caption='Select directory',
             directory=self.label.text(),
-                                                             options=QtWidgets.QFileDialog.ShowDirsOnly)
+            options=QtWidgets.QFileDialog.ShowDirsOnly,
+        )
         if outfile:
             self.label.setText(outfile)
 
@@ -72,15 +95,15 @@ 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 +122,10 @@ 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():
+        if not self.graph_checkbox.isChecked():
-            grp = self.graph_comboBox.currentData(QtCore.Qt.UserRole)
+            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),
+            ('txt', QAsciiReader),
-            ('bds', QBDSReader), ('hdf', QHdfViewer),  ('nmr', QNMRReader)
+            ('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

@@ -4,6 +4,7 @@ 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
@@ -55,8 +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)
@@ -89,8 +94,12 @@ class QGraceReader(QtWidgets.QDialog, Ui_Dialog):
             item = iterator.value()
             key = (item.data(0, QtCore.Qt.UserRole))
             s = self._reader.dataset(*key)
-            label = self._reader.get_property(*key, 'legend').replace('"', '')
+            label = self._reader.get_property(*key, 'legend')
-            # label = self._reader.graphs[key[0]].sets[key[1]]['legend'].replace('"', '')
+            if label is None:
+                label = ''
+            else:
+                label = label.replace('"', '')
+            label = convert(label, old='agr', new='str')
             sd = s.data
             sd = np.atleast_2d(sd)
             if s.type == 'xydy':

src/gui_qt/lib/__init__.py

@@ -1,80 +1 @@
-import sys
+from .enums import Relations
-
-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

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/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 .codeeditor import _make_textformats
+from PyQt5 import QtWidgets
+
+from ..editors.codeeditor import _make_textformats
 from ..Qt import QtWidgets, QtCore, QtGui
 from nmreval.configs import config_paths
 
 
-STYLES = {'INFO': _make_textformats('black'),
+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')}
+    '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

@@ -4,6 +4,8 @@ from collections import namedtuple
 
 import numpy as np
 
+import nmreval
+
 from nmreval import models
 from nmreval.configs import config_paths
 from nmreval.lib.importer import find_models, import_
@@ -21,36 +23,62 @@ class Namespace:
         self.top_levels = {}
 
         if basic:
-            self.add_namespace({'x': (None, 'x values'), 'y': (None, 'x values'), 'y_err': (None, 'y error values'),
+            self.add_namespace(
-                                'fit': (None, 'dictionary of fit parameter', 'fit["PIKA"]'), 'np': (np, 'numpy module')},
+                {
-                               parents=('Basic', 'General'))
+                    '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'),
+                    'nmreval': (nmreval, 'built-in classes and stuff')
+                 },
+                parents=('Basic', 'General'),
+            )
 
-            self.add_namespace({'sin': (np.sin, 'Sine', 'sin(PIKA)'), 'cos': (np.cos, 'Cosine', 'cos(PIKA)'),
+            self.add_namespace(
-                                'tan': (np.tan, 'Tangens', 'tan(PIKA)'), 'ln': (np.log, 'Natural Logarithm', 'ln(PIKA)'),
+                {
+                    '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)'),
+                    'exp': (np.exp, 'Exponential', 'exp(PIKA)'),
-                                'lin_range': (np.linspace, 'N evenly spaced over interval [start, stop]',
+                    'sqrt': (np.sqrt, 'Root', 'sqrt(PIKA)'),
-                                              'lin_range(start, stop, N)'),
+                    '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]',
+                    'log_range': (np.geomspace, 'N evenly spaced (log-scale) over interval [start, stop]', 'lin_range(start, stop, N)'),
-                                              'lin_range(start, stop, N)')},
+                },
                 parents=('Basic', 'Functions'))
 
-            self.add_namespace({'max': (np.max, 'Maximum value', 'max(PIKA)'),
+            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)')},
+                    'argmin': (np.argmax, 'Index of minimum value', 'argmin(PIKA)'),
-                               parents=('Basic', 'Values'))
+                },
+                parents=('Basic', 'Values')),
 
         if const:
-            self.add_namespace({'e': (constants.e, 'e / As'), 'eps0': (constants.epsilon0, 'epsilon0 / As/Vm'),
+            self.add_namespace(
-                                'Eu': (constants.Eu,), 'h': (constants.h, 'h / eVs'),
+                {
-                                'hbar': (constants.hbar, 'hbar / eVs'), 'kB': (constants.kB, 'kB / eV/K'),
+                    'e': (constants.e, 'e / As'),
-                                'mu0': (constants.mu0, 'mu0 / Vs/Am'), 'NA': (constants.NA, 'NA / 1/mol'),
+                    'eps0': (constants.epsilon0, 'epsilon0 / As/Vm'),
-                                'pi': (constants.pi,), 'R': (constants.R, 'R / eV')},
+                    'Eu': (constants.Eu,),
-                               parents=('Constants', 'Maybe useful'))
+                    '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()},
+            self.add_namespace(
-                               parents=('Constants', 'Magnetogyric ratios (in 1/(sT))'))
+                {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 +132,18 @@ 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 +155,7 @@ 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':
@@ -130,9 +167,12 @@ class Namespace:
                 else:
                     ret_dic['g'][int(g_num)].s[int(s_num)] = ss._replace(**{pos: v[0]})
 
-            else:
+                continue
+
             ret_dic[k] = v[0]
 
+        ret_dic['gamma'] = gamma
+
         return ret_dic
 
 
@@ -170,7 +210,7 @@ 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 +225,12 @@ 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.ItemDataRole.UserRole, alias)
-            key_item.setData(QtCore.Qt.UserRole+1, entry)
+            key_item.setData(QtCore.Qt.ItemDataRole.UserRole+1, entry)
-            value_item.setData(QtCore.Qt.UserRole, alias)
+            value_item.setData(QtCore.Qt.ItemDataRole.UserRole, alias)
-            value_item.setData(QtCore.Qt.UserRole+1, entry)
+            value_item.setData(QtCore.Qt.ItemDataRole.UserRole+1, entry)
 
             row = self.namespace_table.rowCount()
             self.namespace_table.setRowCount(row+1)
@@ -212,5 +252,5 @@ 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.selected.emit(item.data(QtCore.Qt.ItemDataRole.UserRole))
-        self.sendKey.emit(item.data(QtCore.Qt.UserRole+1))
+        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
+            # upper left and lower right corner must be inside viewbox
-            if vb_rect.contains(pos+dpos) and vb_rect.contains(pos+dpos+QtCore.QPointF(20., 20.)):
+            if vb_rect.contains(upper_left + dpos) and vb_rect.contains(lower_right + dpos):
-                self.autoAnchor(pos + dpos)
+                self.autoAnchor(upper_left + dpos)
             else:
-                self.autoAnchor(pos)
+                self.autoAnchor(upper_left)

src/gui_qt/lib/pokemon.py

@@ -0,0 +1,556 @@
+import sqlite3
+import urllib.request
+from functools import cache
+
+from PyQt5 import QtWidgets, QtGui, QtCore
+from numpy.random import randint
+
+from gui_qt._py.pokewindow import Ui_Dialog
+from gui_qt._py.pokeentry import Ui_Form
+
+
+def get_connection(db):
+    connection = sqlite3.connect(db)
+    connection.row_factory = sqlite3.Row
+
+    return connection
+
+
+class QPoke(QtWidgets.QDialog, Ui_Dialog):
+    types = {None: ('', '')}
+    stats = {}
+
+    def __init__(self, parent=None):
+        super().__init__(parent=parent)
+
+        from importlib.resources import path
+        with path('resources', 'pokemon.sqlite') as fp:
+            self._db = str(fp)
+            PokemonEntry._db = str(fp)
+
+        self.setupUi(self)
+
+        self._fetch_names()
+
+        self.add_pokedexes()
+
+        self.tableWidget_2.itemSelectionChanged.connect(self.show_pokemon)
+
+        self.comboBox_2.currentIndexChanged.connect(self.collect_pokemon)
+        self.comboBox.currentIndexChanged.connect(self.collect_pokemon)
+
+        self.pushButton.clicked.connect(self.randomize)
+
+        self.collect_pokemon()
+
+    def _fetch_names(self):
+        connection = get_connection(self._db)
+        cursor = connection.cursor()
+        cursor.execute(
+            'SELECT * FROM types'
+        )
+
+        self.comboBox.addItem('All types', -1)
+        for entry in cursor.fetchall():
+            self.types[entry['id']] = (entry['name_de'], entry['name_en'])
+            self.comboBox.addItem(entry['name_en'], entry['id'])
+
+        connection.close()
+
+    def add_pokedexes(self):
+        connection = get_connection(self._db)
+        cursor = connection.cursor()
+        cursor.execute('SELECT * FROM pokedex_list')
+
+        for entry in cursor.fetchall():
+            self.comboBox_2.addItem(entry['name_en'], entry['id'])
+
+        connection.close()
+
+    def fill_list(self, idx: int = 0):
+        pokedex_id = self.comboBox_2.itemData(idx, QtCore.Qt.ItemDataRole.UserRole)
+        pokedex = self.get_pokedex(pokedex_id)
+
+        self.tableWidget_2.clear()
+        self.tableWidget_2.setColumnCount(4)
+        self.tableWidget_2.setRowCount(0)
+
+        for pokemon in pokedex:
+            poke_id = pokemon['species_id']
+            row_count = self.tableWidget_2.rowCount()
+            self.tableWidget_2.setRowCount(row_count + 1)
+            item = QtWidgets.QTableWidgetItem(f'#{pokemon["entry_number"]:04d}')
+            item.setData(QtCore.Qt.ItemDataRole.UserRole, poke_id)
+            self.tableWidget_2.setItem(row_count, 0, item)
+
+            item = QtWidgets.QTableWidgetItem(pokemon['name_en'])
+            item.setToolTip(pokemon['name_de'])
+            self.tableWidget_2.setItem(row_count, 1, item)
+
+            poke_type = self.types[pokemon['type1']]
+            item = QtWidgets.QTableWidgetItem(poke_type[1])
+            item.setToolTip(poke_type[0])
+            self.tableWidget_2.setItem(row_count, 2, item)
+
+            try:
+                poke_type = self.types[pokemon['type2']]
+                item = QtWidgets.QTableWidgetItem(poke_type[1])
+                item.setToolTip(poke_type[0])
+                self.tableWidget_2.setItem(row_count, 3, item)
+            except KeyError:
+                pass
+
+        self.tableWidget_2.resizeColumnsToContents()
+
+    def collect_pokemon(self, *args):
+        pokedex_id = self.comboBox_2.currentData(QtCore.Qt.ItemDataRole.UserRole)
+        type_id = self.comboBox.currentData(QtCore.Qt.ItemDataRole.UserRole)
+
+        connection = get_connection(self._db)
+        cursor = connection.cursor()
+
+        if pokedex_id == 1:
+            if type_id == -1:
+                cursor.execute(
+                    'SELECT *, pokemon_list.species_id AS entry_number '
+                    'FROM pokemon_list '
+                    'ORDER BY entry_number'
+                )
+            else:
+                cursor.execute(
+                    'SELECT *, pokemon_list.species_id AS entry_number '
+                    'FROM pokemon_list '
+                    'WHERE pokemon_list.type1 = ? OR pokemon_list.type2 = ? '
+                    'ORDER BY entry_number',
+                    (type_id, type_id)
+                )
+        else:
+            if type_id == -1:
+                cursor.execute(
+                    'SELECT pokemon_list.*, pp.entry_number '
+                    'FROM pokemon_list '
+                    'JOIN pokedex_pokemon pp ON pp.species_id = pokemon_list.species_id '
+                    'WHERE pp.pokedex_id = ? '
+                    'ORDER BY pp.entry_number',
+                    (pokedex_id,)
+                )
+            else:
+                cursor.execute(
+                    'SELECT pokemon_list.*, pp.entry_number '
+                    'FROM pokemon_list '
+                    'JOIN pokedex_pokemon pp ON pp.species_id = pokemon_list.species_id '
+                    'WHERE pp.pokedex_id = ? AND (pokemon_list.type1 = ? OR pokemon_list.type2 = ?) '
+                    'ORDER BY pp.entry_number',
+                    (pokedex_id, type_id, type_id)
+                )
+
+        result = cursor.fetchall()
+        connection.close()
+
+        self.fill_sorter(result)
+
+    def fill_sorter(self, result):
+        self.tableWidget_2.clearContents()
+        self.tableWidget_2.setRowCount(0)
+
+        self.tableWidget_2.setSortingEnabled(False)
+
+        for entry in result:
+            row = self.tableWidget_2.rowCount()
+            self.tableWidget_2.setRowCount(row+1)
+
+            item = QtWidgets.QTableWidgetItem(f"{entry['entry_number']:04d}")
+            item.setData(QtCore.Qt.ItemDataRole.UserRole, entry['species_id'])
+            item.setData(QtCore.Qt.ItemDataRole.UserRole+1, entry['pokemon_id'])
+            self.tableWidget_2.setItem(row, 0, item)
+
+            name_en = entry['name_en']
+            if entry['full_name_en']:
+                name_en = entry['full_name_en']
+            elif entry['form_en']:
+                name_en += f" {entry['form_en']}"
+
+            name_de = entry['name_de']
+            if entry['full_name_de']:
+                name_de = entry['full_name_de']
+            elif entry['form_de']:
+                name_de += f" {entry['form_de']}"
+
+            item = QtWidgets.QTableWidgetItem(name_en)
+            item.setToolTip(name_de)
+            self.tableWidget_2.setItem(row, 1, item)
+
+            type_en = []
+            type_de = []
+            for t_id in ('type1', 'type2'):
+                t_de, t_en = self.types[entry[t_id]]
+                if t_en:
+                    type_en.append(t_en)
+                    type_de.append(t_de)
+
+            item = QtWidgets.QTableWidgetItem(' / '.join(type_en))
+            item.setToolTip('\n'.join(type_en))
+            self.tableWidget_2.setItem(row, 2, item)
+
+            total = 0
+            for i, stat_name in enumerate(('hit_points', 'attack', 'defense', 'sp_atk', 'sp_def', 'speed')):
+                stat_value = entry[stat_name]
+                item = QtWidgets.QTableWidgetItem()
+                item.setData(QtCore.Qt.ItemDataRole.DisplayRole, stat_value)
+                item.setTextAlignment(QtCore.Qt.AlignmentFlag.AlignRight | QtCore.Qt.AlignmentFlag.AlignVCenter)
+                self.tableWidget_2.setItem(row, i+4, item)
+                total += stat_value
+
+            item = QtWidgets.QTableWidgetItem()
+            item.setData(QtCore.Qt.ItemDataRole.DisplayRole, total)
+            item.setTextAlignment(QtCore.Qt.AlignmentFlag.AlignRight | QtCore.Qt.AlignmentFlag.AlignVCenter)
+            self.tableWidget_2.setItem(row, 3, item)
+
+            item = QtWidgets.QTableWidgetItem()
+            item.setData(QtCore.Qt.ItemDataRole.DisplayRole, entry['height'] / 10)
+            item.setTextAlignment(QtCore.Qt.AlignmentFlag.AlignRight | QtCore.Qt.AlignmentFlag.AlignVCenter)
+            self.tableWidget_2.setItem(row, 10, item)
+
+            item = QtWidgets.QTableWidgetItem()
+            item.setData(QtCore.Qt.ItemDataRole.DisplayRole, entry['weight'] / 10)
+            item.setTextAlignment(QtCore.Qt.AlignmentFlag.AlignRight | QtCore.Qt.AlignmentFlag.AlignVCenter)
+            self.tableWidget_2.setItem(row, 11, item)
+
+            item = QtWidgets.QTableWidgetItem()
+            item.setData(QtCore.Qt.ItemDataRole.DisplayRole, round(entry['weight']/entry['height']**2 * 10, 2))
+            item.setTextAlignment(QtCore.Qt.AlignmentFlag.AlignRight | QtCore.Qt.AlignmentFlag.AlignVCenter)
+            self.tableWidget_2.setItem(row, 12, item)
+
+        self.tableWidget_2.resizeColumnToContents(1)
+        self.tableWidget_2.resizeColumnToContents(2)
+        self.tableWidget_2.setSortingEnabled(True)
+
+    def randomize(self):
+        select = randint(0, self.tableWidget_2.rowCount())
+        self.show_pokemon(select)
+
+    def show_pokemon(self, row: int = None):
+        table = self.tableWidget_2
+        if row is None:
+            row = table.currentRow()
+
+        species_id = table.item(row, 0).data(QtCore.Qt.ItemDataRole.UserRole)
+        poke_id = table.item(row, 0).data(QtCore.Qt.ItemDataRole.UserRole+1)
+        pokemon_name = table.item(row, 1).text()
+
+        connection = get_connection(self._db)
+        cursor = connection.cursor()
+
+        cursor.execute(
+            'SELECT p.id FROM pokemon p WHERE p.species_id = ?',
+            (species_id,)
+        )
+
+        pokemon = cursor.fetchall()
+        connection.close()
+
+        self.tabWidget.setCurrentIndex(0)
+        for i in range(1, self.tabWidget.count()):
+            self.tabWidget.setTabVisible(i, False)
+
+        widget_idx = 0
+
+        for i, p in enumerate(pokemon):
+            entry_widget = self.tabWidget.widget(i)
+
+            if poke_id == p[0]:
+                widget_idx = i
+
+            if entry_widget is None:
+                self.tabWidget.addTab(PokemonEntry(p[0]), '')
+
+            self.tabWidget.setTabText(i, pokemon_name)
+            self.tabWidget.setTabVisible(i, True)
+            name = self.tabWidget.widget(i).create_pokemon(p[0])
+            self.tabWidget.setTabText(i, name)
+            self.tabWidget.setCurrentIndex(widget_idx)
+
+
+class PokemonEntry(QtWidgets.QWidget, Ui_Form):
+    _db = ''
+
+    def __init__(self, pokemon_id: int, parent=None):
+        super().__init__(parent=parent)
+
+        self.setupUi(self)
+
+        self.bars = [
+            None, self.hp_bar, self.attack_bar, self.defense_bar, self.spec_attack_bar, self.spec_defense_bar, self.speed_bar
+        ]
+        self.ability_labels = [None, self.ability1_label, self.ability2_label, self.ability3_label]
+        self.type_labels = [None, self.type1_label, self.type2_label]
+
+        self.create_pokemon(pokemon_id)
+
+    def create_pokemon(self, poke_id):
+        pokemon = self.get_pokemon(poke_id)
+        species = self.get_species(pokemon['species_id'])
+
+        self.nationaldex_label.setText(f"{pokemon['species_id']:04d}")
+
+        self.species_label.setText(species['genus_en'])
+        self.species_label.setToolTip(species['genus_de'])
+
+        self.height_label.setText(f"{pokemon['height'] / 10} m")
+        self.weight_label.setText(f"{pokemon['weight'] / 10} kg")
+
+        if species['gender_ratio'] == -1:
+            gender = "Gender unknown"
+        else:
+            gender = f"{species['gender_ratio']*12.5:0.2f}% female, {100-species['gender_ratio']*12.5:0.2f}% male"
+
+        self.gender_label.setText(gender)
+
+        if not QtGui.QPixmapCache.find(str(poke_id)):
+            image = b''
+            if pokemon['artwork'] is not None:
+                try:
+                    res = urllib.request.urlopen(pokemon['artwork'])
+                    image = res.read()
+                except:
+                    pass
+
+            pixmap = QtGui.QPixmap()
+            pixmap.loadFromData(image)
+            sc_pixmap = pixmap.scaled(400, 400, QtCore.Qt.AspectRatioMode.KeepAspectRatio)
+
+            QtGui.QPixmapCache.insert(str(poke_id), sc_pixmap)
+
+        self.artwork_label.setPixmap(QtGui.QPixmapCache.find(str(poke_id)))
+
+        stats = self.get_stats(poke_id)
+        for (stat_id, stat_value) in stats:
+            self.bars[stat_id].setValue(stat_value)
+
+        abilities = self.get_abilities(poke_id)
+        for lab in self.ability_labels[1:]:
+            lab.setVisible(False)
+        for (slot, is_hidden, name_de, name_en) in abilities:
+            self.ability_labels[slot].setVisible(True)
+            t = name_en
+            if is_hidden:
+                t += ' (hidden ability)'
+            self.ability_labels[slot].setText(t)
+            self.ability_labels[slot].setToolTip(name_de)
+
+        form, types = self.get_form_and_type(poke_id)
+        for lab in self.type_labels[1:]:
+            lab.setVisible(False)
+
+        for (type_id, slot) in types:
+            self.type_labels[slot].setVisible(True)
+            self.type_labels[slot].setText(QPoke.types[type_id][1])
+            self.type_labels[slot].setToolTip(QPoke.types[type_id][0])
+
+        evolutions = self.make_evolution(pokemon['evolution_id'])
+
+        self.tableWidget.clear()
+        self.tableWidget.setColumnCount(4)
+        self.tableWidget.setRowCount(len(evolutions))
+
+        for i, e in enumerate(evolutions):
+            item = QtWidgets.QTableWidgetItem(f'{e[0]} (#{e[1]:04d})')
+            self.tableWidget.setItem(i, 0, item)
+            item = QtWidgets.QTableWidgetItem('to')
+            self.tableWidget.setItem(i, 1, item)
+            item = QtWidgets.QTableWidgetItem(f'{e[2]} (#{e[3]:04d})')
+            self.tableWidget.setItem(i, 2, item)
+            item = QtWidgets.QTableWidgetItem(f'{e[4]}')
+            self.tableWidget.setItem(i, 3, item)
+
+        self.tableWidget.resizeColumnsToContents()
+        self.tableWidget.resizeRowsToContents()
+
+        if form['full_name_en'] is not None:
+            return form['full_name_en']
+        elif form['form_en'] is not None:
+            return f"{species['name_en']} ({form['form_en']})"
+        else:
+            return species['name_en']
+
+    @cache
+    def get_pokedex(self, pokedex_id):
+        connection = get_connection(self._db)
+        cursor = connection.cursor()
+        cursor.execute(
+            'SELECT pokemon_list.*, pp.entry_number  FROM pokemon_list '
+            'JOIN pokedex_pokemon pp ON pp.species_id = pokemon_list.species_id '
+            'WHERE pp.pokedex_id = ? '
+            'ORDER BY pp.entry_number',
+            (pokedex_id,)
+        )
+        res = cursor.fetchall()
+        connection.close()
+
+        return res
+
+    @cache
+    def get_abilities(self, pokemon_id):
+        conn = get_connection(self._db)
+        cursor = conn.cursor()
+        cursor.execute(
+            'SELECT slot, ís_hidden, name_de, name_en FROM pokemon_ability '
+            'JOIN main.ability ON pokemon_ability.ability_id = ability.id '
+            'WHERE pokemon_id = ?',
+            (pokemon_id,)
+        )
+
+        abilities = cursor.fetchall()
+        conn.close()
+
+        return abilities
+
+    @cache
+    def get_pokemon(self, poke_id):
+        connection = get_connection(self._db)
+        cursor = connection.cursor()
+
+        cursor.execute(
+            'SELECT p.species_id, p.height, p.weight, p.artwork, p.evolution_id FROM pokemon p WHERE p.id = ?',
+            (poke_id,)
+        )
+        pokemon = cursor.fetchone()
+
+        connection.close()
+
+        return pokemon
+
+    @cache
+    def get_species(self, species_id):
+        connection = get_connection(self._db)
+        cursor = connection.cursor()
+
+        cursor.execute(
+            'SELECT s.id, s.name_en, s.name_de, s.genus_de, s.genus_en, s.color_id, s.is_mythical, s.is_legendary, s.generation, s.gender_ratio '
+            'FROM species s '
+            'WHERE s.id = ?',
+            (species_id,)
+        )
+
+        species = cursor.fetchone()
+
+        connection.close()
+
+        return species
+
+    @cache
+    def get_stats(self, pokemon_id):
+        conn = get_connection(self._db)
+        cursor = conn.cursor()
+
+        cursor.execute(
+            'SELECT stat_id, value FROM pokemon_stat WHERE pokemon_id = ?',
+            (pokemon_id,)
+        )
+        stats = cursor.fetchall()
+        conn.close()
+
+        return stats
+
+    @cache
+    def get_form_and_type(self, pokemon_id):
+        conn = get_connection(self._db)
+        cursor = conn.cursor()
+        cursor.execute(
+            'SELECT id, full_name_en, form_en FROM form WHERE pokemon_id = ? AND is_default = 1',
+            (pokemon_id,)
+        )
+
+        form = cursor.fetchone()
+
+        cursor.execute(
+            'SELECT type_id, slot FROM form_type WHERE form_id = ?',
+            (form['id'],)
+        )
+        types = cursor.fetchall()
+
+        conn.close()
+
+        return form, types
+
+    @cache
+    def make_evolution(self, poke_id: int):
+        steps = []
+
+        conn = get_connection(self._db)
+        cursor = conn.cursor()
+
+        cursor.execute('SELECT * FROM evolution_names WHERE id = ?', (poke_id,))
+        chain = cursor.fetchall()
+        conn.close()
+
+        trigger_texts = [
+            None,
+            'Level up',
+            'Trade',
+            '',
+            'Empty spot in party',
+            'Spin',
+            'Train in the Tower of Darkness',
+            'Train in the Tower of Water',
+            'Land three critical hits in a battle',
+            'Go somewhere after taking damage',
+            '',
+            'Use Psyshield Bash 20 times in Agile Style',
+            'Use Barb Barrage 20 times in Strong Style',
+            'Receive 294 recoil damage in battle',
+        ]
+
+        special_pokemon = {
+            24: 'Use Rage Fist 20 times',
+            317: "Defeat 3 Bisharp that are holding Leader's Crest",
+            528: 'Collect 999 Coins from Roaming Form',
+            484: "Walk 1,000 steps in Let's Go mode",
+            485: "Walk 1,000 steps in Let's Go mode",
+            495: "Walk 1,000 steps in Let's Go mode",
+            499: "Walk 1,000 steps in Let's Go mode",
+            504: "Level up while in multiplayer"
+        }
+
+        condition_text = {
+            'min_level': lambda x: f"Lv. {x['min_level']}",
+            'min_happiness': lambda _: f"high Friendship",
+            'min_beauty': lambda _: f"needs max. Beauty",
+            'min_affection': lambda x: f"{x['min_affection']} Affection",
+            'location_en': lambda x: f"at {x['location_en']}",
+            'held_item_en': lambda x: f"hold {x['held_item_en']}",
+            'item_en': lambda x: f'Use {x["item_en"]}',
+            'known_move_en': lambda x: f"know {x['known_move_en']}",
+            'move_type_en': lambda x: f"know {x['move_type_en']} move",
+            'party_species_en': lambda x: f"{x['party_species_en']} in party",
+            'party_type_en': lambda x: f"{x['party_type_en']} in party",
+            'time_of_day': lambda x: f"at {x['time_of_day']}",
+            'trade_species_en': lambda x: f"with {x['trade_species_en']}",
+            'needs_rain': lambda _: 'during rain',
+            'upside_down': lambda _: 'hold controller upside-down',
+            'relative_stats': lambda x: {1: 'attack > defense', 0: 'attack = defense', -1: 'attack < defense'}[x['relative_stats']],
+        }
+
+        for c in chain:
+            lvl0 = c["name_en"]
+            if c['gender'] == 1:
+                lvl0 += ' (female)'
+            elif c['gender'] == 2:
+                lvl0 += ' (male)'
+
+            trig = c['trigger']
+
+            if trig == 10:
+                level_text = [special_pokemon[poke_id]]
+            else:
+                level_text = [trigger_texts[trig]]
+
+            for k, v in condition_text.items():
+                if c[k] is not None:
+                    level_text.append(v(c))
+
+            steps.append(
+                (lvl0, c['evolves_from'], c['evolve_en'], c['species_id'], ', '.join(filter(lambda x: x, level_text)))
+            )
+
+        return steps

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

@@ -29,3 +29,16 @@ class TreeWidget(QtWidgets.QTreeWidget):
                 it.setCheckState(0, QtCore.Qt.Unchecked if it.checkState(0) == QtCore.Qt.Checked else QtCore.Qt.Checked)
         else:
             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.__graph_container = graphs
-        self.__key = key
+        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)
+        # stop graph from rescaling and updating legend
-        if isinstance(self.__value, FitContainer):
+        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[self.__value.fitted_key]._fits.remove(self.__key)
+                    self.__container[val.fitted_key]._fits.remove(sid)
                 except KeyError:
                     pass
-        del self.__container[self.__key]
+
+            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
+        # stop graph from rescaling and updating legend
-        if isinstance(self.__value, FitContainer):
+        self.__graph_container[self.__graph_key].block(True)
+
+        for sid in self.__keys:
+            val = self.__value[sid]
+            self.__container[sid] = val
+
+            if isinstance(val, FitContainer):
                 try:
-                self.__container[self.__value.fitted_key]._fits.append(self.__key)
+                    self.__container[val.fitted_key]._fits.append(sid)
                 except KeyError:
                     pass
 
-        self.__signal_add.emit([self.__key], self.__value.graph)
+            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/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
 
@@ -59,246 +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
-            else:
-                logger.error(f'Request for zsync returned code {response.statuse_code}')
-        except Exception:
-            logger.exception('Download of zsync failed')
-
-        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 ..lib.logger import QTextHandler
 from ..Qt import QtGui, QtPrintSupport
 from ..data.shift_graphs import QShift
-from ..data.signaledit import QApodDialog, QBaselineDialog, QPhasedialog
+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.iconloading import make_action_icons, get_icon
-from ..lib.pg_objects import RegionItem
+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)
 
@@ -63,14 +77,20 @@ 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:
+        self.fit_timer = QtCore.QTimer()
-            if Updater.get_update_information(os.getenv('APPIMAGE'))[0]:
+        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):
@@ -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.fit_toolbar = FitToolbar(self.action_FitWidget, self.menuLimits, self)
-                                                      self.size(), QtWidgets.qApp.desktop().availableGeometry()))
+        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)
@@ -166,7 +185,8 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         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)
@@ -176,10 +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)
@@ -189,7 +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)
@@ -208,16 +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):
@@ -232,8 +255,11 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
         filedialog.set_graphs(self.management.graphs.list())
 
-        filedialog.exec()
+        accepted = filedialog.exec()
+        if accepted:
             fname = filedialog.selectedFiles()
+        else:
+            fname = []
 
         if fname:
             self.path = Path(fname[0]).parent
@@ -241,11 +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)
+        if self.fc_reader is None:
-        reader.data_read.connect(self.management.add_new_data)
+            self.fc_reader = QFCReader(path=self.path, parent=self)
-        reader.exec()
+            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):
@@ -262,10 +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:
@@ -307,10 +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()
 
@@ -319,39 +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:
+        # if graph == self.fit_dialog.connected_figure:
-            self.fit_dialog.load(self.management.graphs.active(graph))
+        #     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
@@ -359,12 +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)
@@ -375,6 +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)
@@ -388,6 +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]
@@ -405,8 +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()
@@ -416,7 +476,9 @@ 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 wd is None:
+            return
+
         if self.current_graph_widget is not None:
             self.current_graph_widget.closable = True
 
@@ -445,14 +507,6 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.datawidget.tree.highlight(self.management.current_graph)
         self.datawidget.tree.blockSignals(False)
 
-    @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()
-
     @QtCore.pyqtSlot(name='on_actionChange_datatypes_triggered')
     def type_change_dialog(self):
         from ..data.conversion import ConversionDialog
@@ -475,7 +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]
 
@@ -511,7 +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)
@@ -527,10 +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
@@ -543,9 +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:
+            if self.valuewidget.connected_figure in self.management.graphs:
-                self.management.graphs[self.valuewidget.connected_figure].remove_external(self.valuewidget.selection_real)
+                conn_fig = self.valuewidget.connected_figure
-                self.management.graphs[self.valuewidget.connected_figure].remove_external(self.valuewidget.selection_imag)
+                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:
@@ -559,11 +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
@@ -592,23 +651,18 @@ 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):
+        if hasattr(self.sender(), 'set_data'):
             self.sender().set_data(self.management[key])
 
     @QtCore.pyqtSlot(name='on_actionCalculateT1_triggered')
@@ -623,8 +677,9 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         from ..math.skipping import QSkipDialog
 
         dial = QSkipDialog(self)
-        dial.exec()
+        res = dial.exec()
 
+        if res:
             self.management.skip_points(**dial.get_arguments())
 
     @QtCore.pyqtSlot(name='on_action_coup_calc_triggered')
@@ -651,10 +706,13 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             return
 
         gnames = self.management.graphs.tree()
-        dialog = InterpolDialog(parent=self)
+        if self._interpol_dialog is None:
-        dialog.set_data(gnames, self.current_graph_widget.id)
+            self._interpol_dialog = InterpolDialog(parent=self)
-        dialog.new_data.connect(self.management.interpolate_data)
+            self._interpol_dialog.new_data.connect(self.management.interpolate_data)
-        dialog.show()
+        else:
+            self._interpol_dialog()
+        self._interpol_dialog.set_data(gnames, self.current_graph_widget.id)
+        self._interpol_dialog.show()
 
     @QtCore.pyqtSlot(name='on_action_calc_triggered')
     def open_eval_dialog(self):
@@ -683,6 +741,14 @@ 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')
@@ -719,9 +785,10 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
         self.datawidget.set_name(sid, self.management[sid].name)
 
-    @QtCore.pyqtSlot(str)
+    @QtCore.pyqtSlot(list)
-    def delete_data(self, sid):
+    def delete_data(self, sid: list[str]):
-        if self.valuewidget.shown_set == sid:
+        for key in sid:
+            if self.valuewidget.shown_set == key:
                 self.tabWidget.setCurrentIndex(0)
 
         self.datawidget.remove_item(sid)
@@ -744,29 +811,22 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
                 editor.finished.connect(self.management.apply)
                 editor.exec()
 
-    @QtCore.pyqtSlot(str)
+    @QtCore.pyqtSlot()
-    def do_preview(self, mode):
+    def do_preview(self):
+        dialog = QPreviewDialog(self)
 
-        if mode == 'ap':
+        success = True
-            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)
 
         for sid in self.current_graph_widget.active:
             data_mode = self.management[sid].mode
-            tobeadded = False
+            if data_mode in ('fid', 'spectrum'):
-            if (data_mode == 'fid') or (data_mode == 'spectrum' and mode == 'ph'):
+                success = dialog.add_data(self.management[sid].data)
-                tobeadded = True
 
-            if tobeadded:
+                if not success:
-                dialog.add_data(*self.management.get_data(sid, xy_only=True))
+                    break
 
-        if dialog.exec() == QtWidgets.QDialog.Accepted:
+        if success and dialog.exec() == QtWidgets.QDialog.Accepted:
-            self.management.apply(mode, dialog.get_value())
+            self.management.edit_signals(dialog.get_value())
 
     @QtCore.pyqtSlot(name='on_actionMove_between_plots_triggered')
     def move_sets_dialog(self):
@@ -803,10 +863,6 @@ 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)
@@ -817,6 +873,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         except KeyError:
             ret_val = None
 
+        # noinspection PyUnresolvedReferences
         self.sender().receive_data(ret_val)
 
         return ret_val
@@ -845,30 +902,29 @@ 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():
+            if self.action_custom_range.isChecked() or self.actionExclude_region.isChecked():
-                self.current_graph_widget.add_external(self.fitregion)
+                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():
+        if self.current_graph_widget is None:
-            self.current_graph_widget.add_external(self.fitregion)
+            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'] = {
+        fit_options['limits'] = self.fit_toolbar.get_limit()
-            self.action_no_range: 'none',
-            self.action_x_range: 'x',
-            self.action_custom_range: self.fitregion.getRegion()
-        }[self.ac_group2.checkedAction()]
 
         fit_options['fit_mode'] = {
             self.action_lm_fit: 'lsq',
@@ -876,12 +932,18 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             self.action_odr_fit: 'odr'
         }[self.ac_group.checkedAction()]
 
+        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.management.start_fit(parameter, links, fit_options)
+            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]
@@ -898,40 +960,59 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             for item in self.fit_dialog.preview_lines:
                 g.add_external(item)
 
-    @QtCore.pyqtSlot(list)
+    @QtCore.pyqtSlot(list, dict)
-    def show_fit_results(self, results: list):
+    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)
+            if self.fitresult_dialog is None:
-            res_dialog.add_graphs(self.management.graphs.list())
+                self.fitresult_dialog = QFitResult(results, sub_colors, self.management, parent=self)
-            res_dialog.closed.connect(self.accepts_fit)
+                self.fitresult_dialog.add_graphs(self.management.graphs.list())
-            res_dialog.redoFit.connect(self.management.redo_fits)
+                self.fitresult_dialog.closed.connect(self.accepts_fit)
-            res_dialog.show()
+                self.fitresult_dialog.redoFit.connect(self.management.redo_fits)
+            else:
+                self.fitresult_dialog(results, sub_colors)
+                self.fitresult_dialog.add_graphs(self.management.graphs.list())
+            self.fitresult_dialog.show()
 
     @QtCore.pyqtSlot(dict, list, str, bool, bool, list)
-    def accepts_fit(self, res: dict, opts: list, param_graph: str, show_fit: bool, parts: bool, extrapolate: list) -> None:
+    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, extrapolate)
 
     @QtCore.pyqtSlot(name='on_actionFunction_editor_triggered')
     def edit_models(self):
         if self.editor is None:
-            from ..lib.usermodeleditor import QUsermodelEditor
+            from ..editors.usermodeleditor import QUsermodelEditor
 
             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)
+    @QtCore.pyqtSlot(name='on_actionUse_script_triggered')
-    def extend_fit(self, sets: list):
+    def open_editor(self):
+        from ..editors.script_editor import QEditor
+
+        editor = QEditor(self.path, parent=self)
+        editor.runSignal.connect(self.management.run_script)
+        editor.show()
+
+    @QtCore.pyqtSlot(list, bool)
+    def extend_fit(self, sets: list, only_subplots: bool):
+        if only_subplots:
+            self.management.extend_fits(sets, None, True)
+            return
+
         w = FitExtension(self)
         res = w.exec()
-        print(res)
         if res:
             p = w.values
-            x = linspace(p[0], p[1], num=p[2])
+            spacefunc = geomspace if p[3] else linspace
-            self.management.extend_fits(sets, x)
+            x = spacefunc(p[0], p[1], num=p[2])
+            self.management.extend_fits(sets, x, False)
 
     @QtCore.pyqtSlot(name='on_action_create_fit_function_triggered')
     def open_fitmodel_wizard(self):
@@ -955,9 +1036,10 @@ 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'
+        pass
-        import webbrowser
+        # docpath = '/autohome/dominik/auswerteprogramm3/doc/_build/html/index.html'
-        webbrowser.open(docpath)
+        # import webbrowser
+        # webbrowser.open(docpath)
 
     def dropEvent(self, evt):
         if evt.mimeData().hasUrls():
@@ -986,13 +1068,13 @@ 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:
@@ -1043,3 +1125,32 @@ 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

@@ -18,6 +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
@@ -57,11 +58,18 @@ class GraphDict(OrderedDict):
     def list(self):
         return [(k, v.title) for k, v in self.items()]
 
-    def active(self, key: str):
+    def active(self, key: str, return_val: str = 'both'):
-        if key:
+        if not key:
-            return [(self._data[i].id, self._data[i].name) for i in self[key]]
-        else:
             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:
@@ -74,10 +82,10 @@ class UpperManagement(QtCore.QObject):
     newGraph = QtCore.pyqtSignal()
     restoreGraph = QtCore.pyqtSignal(str)
     deleteGraph = QtCore.pyqtSignal(str)
-    newData = QtCore.pyqtSignal(list, str)
+    newData = QtCore.pyqtSignal([list, str], [list, str, bool])
-    deleteData = QtCore.pyqtSignal(str)
+    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)
@@ -110,7 +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()
@@ -147,6 +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}
 
@@ -180,7 +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
@@ -231,9 +246,17 @@ class UpperManagement(QtCore.QObject):
         for k in plotkeys:
             self.data[k].graph = gid
 
-    @QtCore.pyqtSlot(str)
+    @QtCore.pyqtSlot(list)
-    def plot_from_graph(self, key: str):
+    def plot_from_graph(self, key: list[str]):
-        self.graphs[self.data[key].graph].remove(key)
+        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):
@@ -256,13 +279,16 @@ class UpperManagement(QtCore.QObject):
 
     @QtCore.pyqtSlot()
     @QtCore.pyqtSlot(list, str)
-    def copy_sets(self, sets: list = None, src: str = None):
+    def copy_sets(self, sets: list = None, src: str = None, dest: str = None):
-        if sets is None:
-            sets = self.graphs[self.current_graph].active[:]
-
         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)
@@ -270,12 +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 = []
 
@@ -284,12 +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)
+                parent_graph = self.data[k].graph
-                self.undostack.push(cmd)
+                if parent_graph not in rm_set_by_graph:
-            else:
+                    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)
@@ -306,6 +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:
@@ -318,11 +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)
@@ -333,7 +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):
         """
@@ -348,12 +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:
+            for k, v in grouping.items():
-            self.graphs[self.data[s].graph].show_item([s])
+                getattr(self.graphs[k], func)(v)
-
-        for d in deselected:
-            self.graphs[self.data[d].graph].hide_item([d])
 
     @QtCore.pyqtSlot(str, str)
     def change_keys(self, identifier: str, name: str):
@@ -363,6 +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))
 
@@ -377,78 +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
+            xlim, ylim = self.graphs[self.current_graph].ranges
-            self.apply('cut', xlim)
+
+            if x is False:
+                xlim = (None, None)
+
+            if y is False:
+                ylim = (None, None)
+
+            self.apply('cut', (*xlim, *ylim))
 
     @QtCore.pyqtSlot()
     def unmask(self):
         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']
 
+        self.fitter.fitmethod = fit_mode
+
+        # 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)
+
+        # all-encompassing error catch
+        try:
             for model_id, model_p in parameter.items():
-            m = Model(model_p['func'])
+                m = model_p['func']
                 models[model_id] = m
 
                 m_complex = model_p['complex']
 
-            for set_id, set_params in model_p['parameter'].items():
+                for set_id in list_ids:
+                    if set_id not in model_p['data_parameter']:
+                        continue
+
+                    try:
                         data_i = self.data[set_id]
-                if we.lower() == 'deltay':
+                    except KeyError as e:
+                        raise KeyError(f'{set_id} not found') from e
+
+                    set_params = model_p['data_parameter'][set_id]
+
+                    if we_option.lower() == 'deltay':
                         we = data_i.y_err**2
+                    else:
+                        we = we_option
 
                     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
-                elif m_complex == 2 and np.iscomplexobj(data_i.y):
+                        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
 
                     _x = data_i.x
 
+                    # 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[0]) & (_x <= fit_limits[1]))
+                        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)
+                            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)
+                            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)
-                d.set_parameter(set_params[0], var=model_p['var'],
+                    try:
-                                lb=model_p['lb'], ub=model_p['ub'],
+                        d.set_parameter(set_params[0], fun_kwargs=set_params[1])
-                                fun_kwargs=set_params[1])
+                    except Exception as e:
+                        raise Exception('Setting parameter failed') from e
 
-                fitter.add_data(d)
+                    self.fitter.add_data(d)
-
-            model_globs = model_p['glob']
-            if model_globs:
-                m.set_global_parameter(**model_p['glob'])
 
             for links_i in links:
-            fitter.set_link_parameter((models[links_i[0]], links_i[1]),
+                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)
 
@@ -464,13 +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',
+            e = result[0]
-                                          'Fit kaput with exception: \n' + "\n".join(result[0]))
+            logger.exception(e, exc_info=True)
-            self.fitFinished.emit([])
+            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)
@@ -482,7 +622,8 @@ 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: bool, extrapolate: list) -> None:
         """
@@ -507,7 +648,7 @@ class UpperManagement(QtCore.QObject):
                 continue
 
             if not all(e is None for e in extrapolate):
-                spacefunc = np.geomspace if fit.islog else np.linspace
+                spacefunc = np.geomspace if extrapolate[3] else np.linspace
 
                 xmin = fit.x.min()
                 xmax = fit.x.max()
@@ -558,6 +699,9 @@ class UpperManagement(QtCore.QObject):
                         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
         self.delete_sets(tobedeleted)
@@ -567,16 +711,20 @@ class UpperManagement(QtCore.QObject):
 
         self.newData.emit(f_id_list, gid)
 
-    def extend_fits(self, set_id: list, x_range: np.ndarray):
+    def extend_fits(self, set_id: list, x_range: np.ndarray | None, only_subplots: bool):
         graphs = {}
         for sid in set_id:
-            data = self[sid]
+            data = fit = 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] = []
+
+            if not only_subplots:
+                fit = data.copy(full=True, keep_color=True)
+                if x_range is not None:
+                    fit.data = fit.data.with_new_x(x_range)
+
                 graphs[graph_id].append(self.add(fit))
 
             color_scheme = available_cycles['colorblind']
@@ -600,11 +748,11 @@ 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]
@@ -626,12 +774,10 @@ class UpperManagement(QtCore.QObject):
             else:
                 continue
 
-            for key, pvalue in data.parameter.items():
+            for fit_key, pvalue in data.parameter.items():
-                name = pvalue.full_name
-                fit_key = key + data.model_name
 
                 if fit_key not in fit_dict:
-                    fit_dict[fit_key] = [[], name]
+                    fit_dict[fit_key] = [[], fit_key]
 
                 err = 0 if pvalue.error is None else pvalue.error
 
@@ -645,14 +791,27 @@ class UpperManagement(QtCore.QObject):
         _active = self.graphs[self.current_graph].active
 
         new_datasets = {}
+        groupby = params.pop('groupby')
+
         for sid in _active:
             data_i = self.data[sid]
+            pts = data_i.points(params)
+
+            if groupby == 'group':
                 if data_i.group not in new_datasets:
                     new_datasets[data_i.group] = [], []
                 new_x_axis, _temp = new_datasets[data_i.group]
-
+                if pts:
                     new_x_axis.append(data_i.value)
-            _temp.append(data_i.points(params))
+                    _temp.append(pts)
+
+            else:
+                for (_x, _y, _yerr) in pts:
+                    if _x not in new_datasets:
+                        new_datasets[_x] = [], []
+                    new_x_axis, _temp = new_datasets[_x]
+                    new_x_axis.append(data_i.value)
+                    _temp.append([[_x, _y, _yerr]])
 
         key_list = []
         for label, (new_x_axis, _temp) in new_datasets.items():
@@ -668,7 +827,7 @@ 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:
@@ -733,12 +892,67 @@ class UpperManagement(QtCore.QObject):
             new_x = self.data[new_axis[0]].x
 
         new_key = []
+        missed = []
         for ids in data_ids:
+            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
@@ -771,13 +985,10 @@ 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.shift_scale(v[0], v[1])
-                d_k.y = d_k.y*v[1][1] + v[0][1]
             else:
                 new_data = d_k.copy(full=True)
-                new_data.update({'shift': v[0], 'scale': v[1]})
+                new_data.shift_scale(v[0], 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]
 
                 sid = self.add(new_data)
                 sid_list.append(sid)
@@ -833,7 +1044,7 @@ class UpperManagement(QtCore.QObject):
             else:
                 data = self.data[sets[0]]
                 if isinstance(data.data, new_type):
-                    error_list.append(f'{data.name} is alreade of type {new_type.__name__}')
+                    error_list.append(f'{data.name} is already of type {new_type.__name__}')
                     continue
 
                 new_data = new_type(data.x, np.zeros(data.x.size))
@@ -867,17 +1078,24 @@ class UpperManagement(QtCore.QObject):
 
     @QtCore.pyqtSlot(list, list, bool)
     def eval_expression(self, cmds: list, set_ids: list, overwrite: bool):
+        if self.namespace is None:
+            self.namespace = self.get_namespace()
         ns = self.namespace.flatten()
 
         if overwrite:
             self.undostack.beginMacro('Evaluate expression')
 
         failures = []
-        for sid in set_ids:
+        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))
+                    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)
@@ -886,7 +1104,7 @@ class UpperManagement(QtCore.QObject):
                         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))
+                    logger.warning(str(data_i) + ' failed with Exception: ' + ''.join(e.args))
                     continue
 
         if overwrite:
@@ -894,13 +1112,28 @@ class UpperManagement(QtCore.QObject):
 
         if failures:
             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('\n'.join(f'{d.name} failed with error: {err.args}' for d, err in failures))
             err_msg.exec()
 
         self.sender().success = not failures
         self.sender().add_data(self.active_sets)
 
+    @QtCore.pyqtSlot(str)
+    def run_script(self, text):
+        self.namespace = self.get_namespace()
+        ns = self.namespace.flatten()
+        ns['return_list'] = []
+
+        # custom namespace must be available in global namespace of exec, otherwise imports do not work in functions
+        exec(text, ns, ns)
+
+        new_sets = []
+        for new_data in ns['return_list']:
+            new_sets.append(self.add(new_data))
+
+        self.newData.emit(new_sets, '')
+
     @QtCore.pyqtSlot(list, dict)
     def create_from_function(self, cmds: list, opts: dict):
         ns = dict(self.namespace.flatten())
@@ -921,9 +1154,9 @@ 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()
 
@@ -932,7 +1165,7 @@ 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))
@@ -943,7 +1176,7 @@ 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)
@@ -955,7 +1188,7 @@ 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))
@@ -994,7 +1227,7 @@ 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)
@@ -1007,13 +1240,14 @@ 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)
@@ -1021,7 +1255,7 @@ 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
@@ -1047,9 +1281,11 @@ 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']
@@ -1068,21 +1304,23 @@ 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_param = list(zip(*[self.data[p].y.real if isinstance(p, str) else [p]*len(_x) for p in opts['sd_param'][0]]))
-        sd.convert(_x, *sd_param, from_=opts['tau_type'], to_='raw')
 
         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]]
+        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])
+        # relax.set_coupling(opts['coup'], parameter=cp_param, keywords=opts['cp_param'][1])
 
-        if opts['out'] == 't1':
+        relax_func = relax.t1 if opts['out'] == 't1' else relax.t2
-            y = relax.t1(x2, _x)
+        y = np.zeros(_x.size)
-        else:
+
-            y = relax.t2(x2, _x)
+        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)
@@ -1176,18 +1414,17 @@ 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

@@ -31,14 +31,36 @@ 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:
+            # 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()
         self.graph_comboBox.addItem('New graph', userData='')

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

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

@@ -1,7 +1,7 @@
 from __future__ import annotations
 
 from nmreval.nmr.coupling import *
-from nmreval.distributions import ColeCole, ColeDavidson, HavriliakNegami, KWW, LogGaussian
+from nmreval.distributions import ColeCole, ColeDavidson, HavriliakNegami, KWW, LogGaussian, GGAlpha
 from nmreval.utils import pi
 from nmreval.utils.text import convert
 
@@ -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, GGAlpha]
         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

@@ -31,7 +31,7 @@ class QT1Widget(QtWidgets.QDialog, Ui_t1dialog):
         self.t1calculator = RelaxationEvaluation()
 
         self.sd_parameter = []
-        self.sdmodels = [Debye, ColeCole, ColeDavidson, KWW, HavriliakNegami, LogGaussian]
+        self.sdmodels = [Debye, ColeCole, ColeDavidson, KWW, HavriliakNegami, LogGaussian, GGAlpha]
         for i in self.sdmodels:
             self.specdens_combobox.addItem(i.name)
         self.specdens_combobox.currentIndexChanged.connect(self.update_specdens)
@@ -51,8 +51,14 @@ class QT1Widget(QtWidgets.QDialog, Ui_t1dialog):
         self.conv_y = QT1Widget.time_conversion[self.t1_combobox.currentIndex()]
 
         self.minimum = (1, np.inf)
-        self.min_pos = PlotItem(x=np.array([]), y=np.array([]),
+        self.min_pos = PlotItem(
-                                symbol='+', symbolBrush=mkBrush(color='r'), symbolPen=mkPen(color='r'), symbolSize=14)
+            x=np.array([]),
+            y=np.array([]),
+            symbol='+',
+            symbolBrush=mkBrush(color='r'),
+            symbolPen=mkPen(color='r'),
+            symbolSize=14,
+        )
         self.parabola = PlotItem(x=np.array([]), y=np.array([]))
 
         self.lineEdit_2.setValidator(QtGui.QDoubleValidator())
@@ -61,6 +67,8 @@ 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)
 
@@ -81,10 +89,10 @@ class QT1Widget(QtWidgets.QDialog, Ui_t1dialog):
         right_b = min(np.argmin(y)+3, len(x)-1)
 
         self.lineEdit_2.blockSignals(True)
-        self.lineEdit_2.setText('{:.2f}'.format(x[left_b]))
+        self.lineEdit_2.setText(f'{x[left_b]:.2f}')
         self.lineEdit_2.blockSignals(False)
         self.lineEdit_3.blockSignals(True)
-        self.lineEdit_3.setText('{:.2f}'.format(x[right_b]))
+        self.lineEdit_3.setText(f'{x[right_b]:.2f}')
         self.lineEdit_3.blockSignals(False)
 
         self.t1calculator.set_data(x, y)
@@ -108,6 +116,7 @@ class QT1Widget(QtWidgets.QDialog, Ui_t1dialog):
 
         if self.sdmodels[idx].parameter is not None:
             for name in self.sdmodels[idx].parameter:
+                print(name)
                 _temp = FormWidget(parent=self, name=name, fixable=True)
                 _temp.value = 1
                 _temp.setChecked(True)
@@ -131,7 +140,7 @@ class QT1Widget(QtWidgets.QDialog, Ui_t1dialog):
         try:
             for i, v, in enumerate(values):
                 self.sd_parameter[i].blockSignals(True)
-                self.sd_parameter[i].value = '{:.3g}'.format(round(v, 3))
+                self.sd_parameter[i].value = f'{v:.3g}'
                 self.sd_parameter[i].blockSignals(False)
         except IndexError:
             pass
@@ -217,7 +226,7 @@ class QT1Widget(QtWidgets.QDialog, Ui_t1dialog):
         self.update_model()
 
     @QtCore.pyqtSlot(int, name='on_interpol_combobox_currentIndexChanged')
-    def determine_minimum(self, idx):
+    def determine_minimum(self, idx: int):
         if idx == 0:
             self.checkBox_interpol.setChecked(False)
             self.checkBox_interpol.hide()
@@ -227,9 +236,10 @@ class QT1Widget(QtWidgets.QDialog, Ui_t1dialog):
             self.checkBox_interpol.show()
             self.frame.show()
             try:
-                m, i_func = self.t1calculator.calculate_t1_min(interpolate=idx,
+                m, i_func = self.t1calculator.calculate_t1_min(
-                                                               trange=(float(self.lineEdit_2.text()),
+                    interpolate=idx,
-                                                                       float(self.lineEdit_3.text())))
+                    trange=(float(self.lineEdit_2.text()), float(self.lineEdit_3.text())),
+                )
             except ValueError:
                 m, i_func = self.t1calculator.calculate_t1_min(interpolate=None)
 
@@ -271,11 +281,13 @@ class QT1Widget(QtWidgets.QDialog, Ui_t1dialog):
             return
 
         with busy_cursor():
-            calc_stretching, mini = self.t1calculator.get_increase(height=self.minimum[1],
+            calc_stretching, mini = self.t1calculator.get_increase(
+                height=self.minimum[1],
                 idx=var_idx, mode=notfix,
                 omega=2*np.pi*self.frequency,
                 dist_parameter=sd_args, prefactor=cp_args,
-                                                                   coupling_kwargs=cp_kwargs)
+                coupling_kwargs=cp_kwargs
+            )
 
         self.label_t1min.setText(f'{mini:.4g} s')
 
@@ -290,9 +302,13 @@ class QT1Widget(QtWidgets.QDialog, Ui_t1dialog):
         sd_args, _ = self.get_sd_values()
         cp_args, cp_kwargs, _ = self.get_cp_values()
         tau_mode = ['fit', 'peak', 'mean', 'logmean'][self.tau_combox.currentIndex()]
-        corr, opts = self.t1calculator.correlation_from_t1(omega=2*np.pi*self.frequency, dist_parameter=sd_args,
+        corr, opts = self.t1calculator.correlation_from_t1(
+            omega=2*np.pi*self.frequency,
+            dist_parameter=sd_args,
             coupling_param=cp_args, coupling_kwargs=cp_kwargs,
-                                                           mode=tau_mode, interpolate=self.checkBox_interpol.isChecked())
+            mode=tau_mode,
+            interpolate=self.checkBox_interpol.isChecked()
+        )
 
         name = self.name + '-' + str(self.t1calculator) + '('
         name += ','.join([f'{a:.3g}' for a in sd_args])
@@ -330,4 +346,4 @@ class QT1Widget(QtWidgets.QDialog, Ui_t1dialog):
 
     @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.CheckState.Checked)

src/nmreval/clib/integrate.c

@@ -0,0 +1,175 @@
+/* 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);
+}
+
+// Generalised Gamma Function
+double genGammaAlphaDist(double x, void *user_data) {
+    double *c = (double *)user_data;
+
+    double omega = c[0];
+    double tau0 = c[1];
+    double alpha = c[2];
+    double beta = c[3];
+
+    double b_to_a = beta / alpha;
+    double tau_to_tau0 = tau / tau0;
+
+    double norm = exp(-lgamma(b_to_a) + b_to_a * log(b_to_a)) * alpha;
+
+    return norm * exp(-b_to_a * pow(tau_to_tau0, alpha)) * pow(tau_to_tau0, beta);
+}
+