now with proper package building

phase correction should be done when users wants it; closes #129

.gitignore

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

AppImageBuilder.yml

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

LICENSE

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

Makefile

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

bin/evaluate.py

@@ -1,27 +0,0 @@
-#!/usr/bin/env python3
-
-import sys
-import pathlib
-sys.path.append(str(pathlib.Path(__file__).absolute().parent.parent / 'src'))
-
-from nmreval.configs import check_for_config
-
-# does a directory for config stuff exist? create it if not
-check_for_config()
-
-# pyqtgraph warns on Mac if QApplication is created when it is imported
-# import pyqtgraph
-
-from nmreval.lib.logger import handle_exception
-sys.excepthook = handle_exception
-
-from gui_qt import App
-
-app = App(['Team Rocket FTW!'])
-
-from gui_qt.main.mainwindow import NMRMainWindow
-
-mplQt = NMRMainWindow()
-mplQt.show()
-
-sys.exit(app.exec())

pyproject.toml

@@ -1,54 +1,53 @@
-[metadata]
-name = nmreval
-version = 0.1
-description = Evaluation of data
-long_description = file: README.md
-author = Dominik Demuth
-author_email = dominik.demuth@physik.tu-darmstadt.de
-install_requires = [
-   'numpy',
-   'scipy',
-   'matplotlib',
-   'bsddb3',
-   'pyqtgraph',
-   'pyqt',
-   'h5py',
+[build-system]
+requires = ["setuptools", "wheel", "setuptools-scm"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "nmreval"
+version = "0.1"
+description = "Evaluation of NMR and orther data"
+authors = [
+   { name = "Dominik Demuth", email = "dominik.demuth@pkm.tu-darmstadt.de" },
 ]
-keywords = ['nmr', 'physics', 'science']
+maintainers = [
+   { name = "Dominik Demuth", email = "dominik.demuth@pkm.tu-darmstadt.de" },
+]
+requires-python = ">=3.7"
 classifiers = [
-   'Development Status :: 3 - Alpha',
-   'Intended Audience :: End Users/Desktop',
-   'Intended Audience :: Science/Research',
-   'Topic :: Scientific/Engineering :: Physics',
-   'Topic :: Scientific/Engineering :: Visualization',
-   'Programming Language :: Python :: 3',
-   'Programming Language :: Python :: 3.7',
-   'Programming Language :: Python :: 3.8',
-   'Programming Language :: Python :: 3.9',
-   'Programming Language :: Python :: 3.10',
-   'Programming Language :: Python :: 3 :: only',
+   "Development Status :: 3 - Alpha",
+   "Intended Audience :: Science/Research",
+   "Topic :: Scientific/Engineering :: Physics",
+   "License :: OSI Approved :: BSD License",
+   "Programming Language :: Python :: 3",
+   "Programming Language :: Python :: 3.7",
+   "Programming Language :: Python :: 3.8",
+   "Programming Language :: Python :: 3.9",
+   "Programming Language :: Python :: 3.10",
+   "Programming Language :: Python :: 3.10",
+   "Programming Language :: Python :: 3.11",
+   "Programming Language :: Python :: 3.12",
+   "Programming Language :: Python :: 3 :: only",
+   "Operating System :: POSIX :: Linux"
+]
+keywords = ["nmr", "physics", "science"]
+license = { text = "BSD 3-Clause License" }
+dependencies = [
+   "numpy",
+   "scipy",
+   "h5py",
+   "PyQt5",
+   "pyqtgraph",
 ]
-license = {text = "BSD 3-Clause License"}
 
-[tool.setuptools]
-include_package_data = true
+[project.optional-dependencies]
+legacy = ["bsddb3"]
 
+[project.urls]
+Repository = "https://gitea.pkm.physik.tu-darmstadt.de/IPKM/nmreval"
+Issues = "https://gitea.pkm.physik.tu-darmstadt.de/IPKM/nmreval/issues"
 
-[tool.setuptools.packages]
-find = {}
-scripts = bin/evaluate.py
+[project.gui-scripts]
+nmreval = "gui_qt.cli:main"
 
 [tool.setuptools.packages.find]
-include =[
-   'nmreval*',
-   'gui_qt*',
-   'resources*',
-]
-
-[tool.setuptools.package_data]
-* = *.txt, *.npz, *.png, *.json
-
-
-
-
-
+where = ["src"]

requirements.txt

@@ -1,8 +0,0 @@
-matplotlib
-numpy
-scipy
-PyQt5
-h5py
-pyqtgraph
-bsddb3
-requests

setup.py

@@ -1,4 +0,0 @@
-# Always prefer setuptools over distutils
-from setuptools import setup
-
-setup()

src/gui_qt/_py/apod_dialog.py

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

src/gui_qt/_py/asciidialog.py

@@ -2,7 +2,7 @@
 
 # Form implementation generated from reading ui file 'src/resources/_ui/asciidialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.15.7
+# Created by: PyQt5 UI code generator 5.15.9
 #
 # WARNING: Any manual changes made to this file will be lost when pyuic5 is
 # run again.  Do not edit this file unless you know what you are doing.
@@ -14,7 +14,7 @@ from PyQt5 import QtCore, QtGui, QtWidgets
 class Ui_ascii_reader(object):
     def setupUi(self, ascii_reader):
         ascii_reader.setObjectName("ascii_reader")
-        ascii_reader.resize(627, 703)
+        ascii_reader.resize(665, 904)
         self.verticalLayout = QtWidgets.QVBoxLayout(ascii_reader)
         self.verticalLayout.setObjectName("verticalLayout")
         self.tabWidget = QtWidgets.QTabWidget(ascii_reader)
@@ -28,92 +28,25 @@ class Ui_ascii_reader(object):
         self.header_widget.setObjectName("header_widget")
         self.verticalLayout_3.addWidget(self.header_widget)
         self.groupBox = QtWidgets.QGroupBox(self.tabWidgetPage1)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Maximum)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.groupBox.sizePolicy().hasHeightForWidth())
+        self.groupBox.setSizePolicy(sizePolicy)
         self.groupBox.setObjectName("groupBox")
-        self.gridLayout = QtWidgets.QGridLayout(self.groupBox)
-        self.gridLayout.setContentsMargins(3, 3, 3, 3)
-        self.gridLayout.setHorizontalSpacing(9)
-        self.gridLayout.setObjectName("gridLayout")
-        self.FID_radioButton = QtWidgets.QRadioButton(self.groupBox)
-        self.FID_radioButton.setAutoExclusive(True)
-        self.FID_radioButton.setObjectName("FID_radioButton")
-        self.buttonGroup = QtWidgets.QButtonGroup(ascii_reader)
-        self.buttonGroup.setObjectName("buttonGroup")
-        self.buttonGroup.addButton(self.FID_radioButton)
-        self.gridLayout.addWidget(self.FID_radioButton, 2, 1, 1, 1)
-        self.x_lineedit = QtWidgets.QLineEdit(self.groupBox)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.x_lineedit.sizePolicy().hasHeightForWidth())
-        self.x_lineedit.setSizePolicy(sizePolicy)
-        self.x_lineedit.setInputMethodHints(QtCore.Qt.ImhFormattedNumbersOnly|QtCore.Qt.ImhPreferNumbers)
-        self.x_lineedit.setObjectName("x_lineedit")
-        self.gridLayout.addWidget(self.x_lineedit, 1, 3, 1, 1)
-        self.y_label = QtWidgets.QLabel(self.groupBox)
-        self.y_label.setObjectName("y_label")
-        self.gridLayout.addWidget(self.y_label, 2, 2, 1, 1)
-        self.pts_radioButton = QtWidgets.QRadioButton(self.groupBox)
-        self.pts_radioButton.setChecked(True)
-        self.pts_radioButton.setAutoExclusive(True)
-        self.pts_radioButton.setObjectName("pts_radioButton")
-        self.buttonGroup.addButton(self.pts_radioButton)
-        self.gridLayout.addWidget(self.pts_radioButton, 1, 1, 1, 1)
-        self.deltay_lineEdit = QtWidgets.QLineEdit(self.groupBox)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.deltay_lineEdit.sizePolicy().hasHeightForWidth())
-        self.deltay_lineEdit.setSizePolicy(sizePolicy)
-        self.deltay_lineEdit.setObjectName("deltay_lineEdit")
-        self.gridLayout.addWidget(self.deltay_lineEdit, 3, 3, 1, 1)
-        self.label_5 = QtWidgets.QLabel(self.groupBox)
-        self.label_5.setObjectName("label_5")
-        self.gridLayout.addWidget(self.label_5, 3, 2, 1, 1)
+        self.horizontalLayout_4 = QtWidgets.QHBoxLayout(self.groupBox)
+        self.horizontalLayout_4.setContentsMargins(3, 3, 3, 3)
+        self.horizontalLayout_4.setObjectName("horizontalLayout_4")
+        self.verticalLayout_6 = QtWidgets.QVBoxLayout()
+        self.verticalLayout_6.setObjectName("verticalLayout_6")
         self.column_checkBox = QtWidgets.QCheckBox(self.groupBox)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.column_checkBox.sizePolicy().hasHeightForWidth())
         self.column_checkBox.setSizePolicy(sizePolicy)
         self.column_checkBox.setObjectName("column_checkBox")
-        self.gridLayout.addWidget(self.column_checkBox, 0, 0, 1, 1)
-        self.label = QtWidgets.QLabel(self.groupBox)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.label.sizePolicy().hasHeightForWidth())
-        self.label.setSizePolicy(sizePolicy)
-        self.label.setObjectName("label")
-        self.gridLayout.addWidget(self.label, 0, 1, 1, 1)
-        self.label_7 = QtWidgets.QLabel(self.groupBox)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.label_7.sizePolicy().hasHeightForWidth())
-        self.label_7.setSizePolicy(sizePolicy)
-        self.label_7.setObjectName("label_7")
-        self.gridLayout.addWidget(self.label_7, 0, 2, 1, 2)
-        self.y_lineedit = QtWidgets.QLineEdit(self.groupBox)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.y_lineedit.sizePolicy().hasHeightForWidth())
-        self.y_lineedit.setSizePolicy(sizePolicy)
-        self.y_lineedit.setInputMethodHints(QtCore.Qt.ImhFormattedNumbersOnly|QtCore.Qt.ImhPreferNumbers)
-        self.y_lineedit.setObjectName("y_lineedit")
-        self.gridLayout.addWidget(self.y_lineedit, 2, 3, 1, 1)
-        self.spectrum_radioButton = QtWidgets.QRadioButton(self.groupBox)
-        self.spectrum_radioButton.setObjectName("spectrum_radioButton")
-        self.buttonGroup.addButton(self.spectrum_radioButton)
-        self.gridLayout.addWidget(self.spectrum_radioButton, 3, 1, 1, 1)
-        self.x_label = QtWidgets.QLabel(self.groupBox)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Preferred)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.x_label.sizePolicy().hasHeightForWidth())
-        self.x_label.setSizePolicy(sizePolicy)
-        self.x_label.setObjectName("x_label")
-        self.gridLayout.addWidget(self.x_label, 1, 2, 1, 1)
+        self.verticalLayout_6.addWidget(self.column_checkBox)
         self.line_spinBox = QtWidgets.QSpinBox(self.groupBox)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
         sizePolicy.setHorizontalStretch(0)
@@ -122,17 +55,158 @@ class Ui_ascii_reader(object):
         self.line_spinBox.setSizePolicy(sizePolicy)
         self.line_spinBox.setMinimum(1)
         self.line_spinBox.setObjectName("line_spinBox")
-        self.gridLayout.addWidget(self.line_spinBox, 1, 0, 1, 1)
+        self.verticalLayout_6.addWidget(self.line_spinBox)
+        self.label_6 = QtWidgets.QLabel(self.groupBox)
+        self.label_6.setObjectName("label_6")
+        self.verticalLayout_6.addWidget(self.label_6)
         self.preview_spinBox = QtWidgets.QSpinBox(self.groupBox)
         self.preview_spinBox.setMinimum(1)
         self.preview_spinBox.setProperty("value", 10)
         self.preview_spinBox.setObjectName("preview_spinBox")
-        self.gridLayout.addWidget(self.preview_spinBox, 3, 0, 1, 1)
-        self.label_6 = QtWidgets.QLabel(self.groupBox)
-        self.label_6.setObjectName("label_6")
-        self.gridLayout.addWidget(self.label_6, 2, 0, 1, 1)
+        self.verticalLayout_6.addWidget(self.preview_spinBox)
+        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
+        self.verticalLayout_6.addItem(spacerItem)
+        self.horizontalLayout_4.addLayout(self.verticalLayout_6)
+        self.verticalLayout_5 = QtWidgets.QVBoxLayout()
+        self.verticalLayout_5.setObjectName("verticalLayout_5")
+        self.label = QtWidgets.QLabel(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.label.sizePolicy().hasHeightForWidth())
+        self.label.setSizePolicy(sizePolicy)
+        self.label.setObjectName("label")
+        self.verticalLayout_5.addWidget(self.label)
+        self.pts_radioButton = QtWidgets.QRadioButton(self.groupBox)
+        self.pts_radioButton.setChecked(True)
+        self.pts_radioButton.setAutoExclusive(True)
+        self.pts_radioButton.setObjectName("pts_radioButton")
+        self.buttonGroup = QtWidgets.QButtonGroup(ascii_reader)
+        self.buttonGroup.setObjectName("buttonGroup")
+        self.buttonGroup.addButton(self.pts_radioButton)
+        self.verticalLayout_5.addWidget(self.pts_radioButton)
+        self.dsc_radioButton = QtWidgets.QRadioButton(self.groupBox)
+        self.dsc_radioButton.setObjectName("dsc_radioButton")
+        self.buttonGroup.addButton(self.dsc_radioButton)
+        self.verticalLayout_5.addWidget(self.dsc_radioButton)
+        self.FID_radioButton = QtWidgets.QRadioButton(self.groupBox)
+        self.FID_radioButton.setAutoExclusive(True)
+        self.FID_radioButton.setObjectName("FID_radioButton")
+        self.buttonGroup.addButton(self.FID_radioButton)
+        self.verticalLayout_5.addWidget(self.FID_radioButton)
+        self.spectrum_radioButton = QtWidgets.QRadioButton(self.groupBox)
+        self.spectrum_radioButton.setObjectName("spectrum_radioButton")
+        self.buttonGroup.addButton(self.spectrum_radioButton)
+        self.verticalLayout_5.addWidget(self.spectrum_radioButton)
+        self.bds_radioButton = QtWidgets.QRadioButton(self.groupBox)
+        self.bds_radioButton.setObjectName("bds_radioButton")
+        self.buttonGroup.addButton(self.bds_radioButton)
+        self.verticalLayout_5.addWidget(self.bds_radioButton)
+        self.horizontalLayout_4.addLayout(self.verticalLayout_5)
+        self.gridLayout_2 = QtWidgets.QGridLayout()
+        self.gridLayout_2.setObjectName("gridLayout_2")
+        self.deltay_lineEdit = QtWidgets.QLineEdit(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.deltay_lineEdit.sizePolicy().hasHeightForWidth())
+        self.deltay_lineEdit.setSizePolicy(sizePolicy)
+        self.deltay_lineEdit.setObjectName("deltay_lineEdit")
+        self.gridLayout_2.addWidget(self.deltay_lineEdit, 3, 1, 1, 1)
+        self.label_7 = QtWidgets.QLabel(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.label_7.sizePolicy().hasHeightForWidth())
+        self.label_7.setSizePolicy(sizePolicy)
+        self.label_7.setObjectName("label_7")
+        self.gridLayout_2.addWidget(self.label_7, 0, 0, 1, 2)
+        self.y_lineedit = QtWidgets.QLineEdit(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.y_lineedit.sizePolicy().hasHeightForWidth())
+        self.y_lineedit.setSizePolicy(sizePolicy)
+        self.y_lineedit.setInputMethodHints(QtCore.Qt.ImhFormattedNumbersOnly|QtCore.Qt.ImhPreferNumbers)
+        self.y_lineedit.setObjectName("y_lineedit")
+        self.gridLayout_2.addWidget(self.y_lineedit, 2, 1, 1, 1)
+        self.y_label = QtWidgets.QLabel(self.groupBox)
+        self.y_label.setObjectName("y_label")
+        self.gridLayout_2.addWidget(self.y_label, 2, 0, 1, 1)
+        self.x_lineedit = QtWidgets.QLineEdit(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.x_lineedit.sizePolicy().hasHeightForWidth())
+        self.x_lineedit.setSizePolicy(sizePolicy)
+        self.x_lineedit.setInputMethodHints(QtCore.Qt.ImhFormattedNumbersOnly|QtCore.Qt.ImhPreferNumbers)
+        self.x_lineedit.setObjectName("x_lineedit")
+        self.gridLayout_2.addWidget(self.x_lineedit, 1, 1, 1, 1)
+        self.label_5 = QtWidgets.QLabel(self.groupBox)
+        self.label_5.setObjectName("label_5")
+        self.gridLayout_2.addWidget(self.label_5, 3, 0, 1, 1)
+        self.x_label = QtWidgets.QLabel(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Preferred)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.x_label.sizePolicy().hasHeightForWidth())
+        self.x_label.setSizePolicy(sizePolicy)
+        self.x_label.setObjectName("x_label")
+        self.gridLayout_2.addWidget(self.x_label, 1, 0, 1, 1)
+        spacerItem1 = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
+        self.gridLayout_2.addItem(spacerItem1, 4, 1, 1, 1)
+        self.horizontalLayout_4.addLayout(self.gridLayout_2)
         self.verticalLayout_3.addWidget(self.groupBox)
+        self.dsdfsf = QtWidgets.QLabel(self.tabWidgetPage1)
+        self.dsdfsf.setObjectName("dsdfsf")
+        self.verticalLayout_3.addWidget(self.dsdfsf)
+        self.gridLayout = QtWidgets.QGridLayout()
+        self.gridLayout.setObjectName("gridLayout")
+        self.re_match_index = QtWidgets.QSpinBox(self.tabWidgetPage1)
+        self.re_match_index.setMinimum(1)
+        self.re_match_index.setObjectName("re_match_index")
+        self.gridLayout.addWidget(self.re_match_index, 1, 3, 1, 1)
+        self.label_9 = QtWidgets.QLabel(self.tabWidgetPage1)
+        self.label_9.setObjectName("label_9")
+        self.gridLayout.addWidget(self.label_9, 1, 2, 1, 1)
+        self.regex_input = QtWidgets.QLineEdit(self.tabWidgetPage1)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.regex_input.sizePolicy().hasHeightForWidth())
+        self.regex_input.setSizePolicy(sizePolicy)
+        self.regex_input.setObjectName("regex_input")
+        self.gridLayout.addWidget(self.regex_input, 1, 1, 1, 1)
+        self.re_button = QtWidgets.QRadioButton(self.tabWidgetPage1)
+        self.re_button.setChecked(True)
+        self.re_button.setObjectName("re_button")
+        self.buttonGroup_2 = QtWidgets.QButtonGroup(ascii_reader)
+        self.buttonGroup_2.setObjectName("buttonGroup_2")
+        self.buttonGroup_2.addButton(self.re_button)
+        self.gridLayout.addWidget(self.re_button, 1, 0, 1, 1)
+        self.custom_input = QtWidgets.QLineEdit(self.tabWidgetPage1)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.custom_input.sizePolicy().hasHeightForWidth())
+        self.custom_input.setSizePolicy(sizePolicy)
+        self.custom_input.setObjectName("custom_input")
+        self.gridLayout.addWidget(self.custom_input, 2, 1, 1, 1)
+        self.custom_button = QtWidgets.QRadioButton(self.tabWidgetPage1)
+        self.custom_button.setObjectName("custom_button")
+        self.buttonGroup_2.addButton(self.custom_button)
+        self.gridLayout.addWidget(self.custom_button, 2, 0, 1, 1)
+        self.label_8 = QtWidgets.QLabel(self.tabWidgetPage1)
+        self.label_8.setWordWrap(True)
+        self.label_8.setObjectName("label_8")
+        self.gridLayout.addWidget(self.label_8, 0, 0, 1, 4)
+        self.verticalLayout_3.addLayout(self.gridLayout)
         self.groupBox_2 = QtWidgets.QGroupBox(self.tabWidgetPage1)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.MinimumExpanding)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.groupBox_2.sizePolicy().hasHeightForWidth())
+        self.groupBox_2.setSizePolicy(sizePolicy)
         self.groupBox_2.setObjectName("groupBox_2")
         self.verticalLayout_2 = QtWidgets.QVBoxLayout(self.groupBox_2)
         self.verticalLayout_2.setContentsMargins(3, 3, 3, 3)
@@ -215,24 +289,19 @@ class Ui_ascii_reader(object):
         self.pushButton.setSizePolicy(sizePolicy)
         self.pushButton.setObjectName("pushButton")
         self.formLayout.setWidget(5, QtWidgets.QFormLayout.FieldRole, self.pushButton)
-        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
-        self.formLayout.setItem(6, QtWidgets.QFormLayout.FieldRole, spacerItem)
+        spacerItem2 = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
+        self.formLayout.setItem(6, QtWidgets.QFormLayout.FieldRole, spacerItem2)
         self.horizontalLayout_3.addLayout(self.formLayout)
         self.tabWidget.addTab(self.tabWidgetPage2, "")
         self.verticalLayout.addWidget(self.tabWidget)
-        self.horizontalLayout = QtWidgets.QHBoxLayout()
-        self.horizontalLayout.setObjectName("horizontalLayout")
-        spacerItem1 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
-        self.horizontalLayout.addItem(spacerItem1)
-        self.verticalLayout.addLayout(self.horizontalLayout)
         self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
         self.horizontalLayout_2.setContentsMargins(-1, 0, -1, -1)
         self.horizontalLayout_2.setObjectName("horizontalLayout_2")
+        spacerItem3 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
+        self.horizontalLayout_2.addItem(spacerItem3)
         self.skippy_checkbox = QtWidgets.QCheckBox(ascii_reader)
         self.skippy_checkbox.setObjectName("skippy_checkbox")
         self.horizontalLayout_2.addWidget(self.skippy_checkbox)
-        spacerItem2 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
-        self.horizontalLayout_2.addItem(spacerItem2)
         self.verticalLayout.addLayout(self.horizontalLayout_2)
         self.buttonbox = QtWidgets.QDialogButtonBox(ascii_reader)
         self.buttonbox.setStandardButtons(QtWidgets.QDialogButtonBox.Apply|QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
@@ -247,14 +316,20 @@ class Ui_ascii_reader(object):
         ascii_reader.setTabOrder(self.column_checkBox, self.line_spinBox)
         ascii_reader.setTabOrder(self.line_spinBox, self.preview_spinBox)
         ascii_reader.setTabOrder(self.preview_spinBox, self.pts_radioButton)
-        ascii_reader.setTabOrder(self.pts_radioButton, self.FID_radioButton)
+        ascii_reader.setTabOrder(self.pts_radioButton, self.dsc_radioButton)
+        ascii_reader.setTabOrder(self.dsc_radioButton, self.FID_radioButton)
         ascii_reader.setTabOrder(self.FID_radioButton, self.spectrum_radioButton)
-        ascii_reader.setTabOrder(self.spectrum_radioButton, self.x_lineedit)
+        ascii_reader.setTabOrder(self.spectrum_radioButton, self.bds_radioButton)
+        ascii_reader.setTabOrder(self.bds_radioButton, self.x_lineedit)
         ascii_reader.setTabOrder(self.x_lineedit, self.y_lineedit)
         ascii_reader.setTabOrder(self.y_lineedit, self.deltay_lineEdit)
-        ascii_reader.setTabOrder(self.deltay_lineEdit, self.ascii_table)
-        ascii_reader.setTabOrder(self.ascii_table, self.skippy_checkbox)
-        ascii_reader.setTabOrder(self.skippy_checkbox, self.delay_textfield)
+        ascii_reader.setTabOrder(self.deltay_lineEdit, self.re_button)
+        ascii_reader.setTabOrder(self.re_button, self.regex_input)
+        ascii_reader.setTabOrder(self.regex_input, self.re_match_index)
+        ascii_reader.setTabOrder(self.re_match_index, self.custom_button)
+        ascii_reader.setTabOrder(self.custom_button, self.custom_input)
+        ascii_reader.setTabOrder(self.custom_input, self.ascii_table)
+        ascii_reader.setTabOrder(self.ascii_table, self.delay_textfield)
         ascii_reader.setTabOrder(self.delay_textfield, self.delay_lineedit)
         ascii_reader.setTabOrder(self.delay_lineedit, self.start_lineedit)
         ascii_reader.setTabOrder(self.start_lineedit, self.end_lineedit)
@@ -262,24 +337,33 @@ class Ui_ascii_reader(object):
         ascii_reader.setTabOrder(self.log_checkBox, self.staggered_checkBox)
         ascii_reader.setTabOrder(self.staggered_checkBox, self.stag_lineEdit)
         ascii_reader.setTabOrder(self.stag_lineEdit, self.pushButton)
+        ascii_reader.setTabOrder(self.pushButton, self.skippy_checkbox)
 
     def retranslateUi(self, ascii_reader):
         _translate = QtCore.QCoreApplication.translate
         ascii_reader.setWindowTitle(_translate("ascii_reader", "Read text file"))
         self.groupBox.setTitle(_translate("ascii_reader", "Options"))
-        self.FID_radioButton.setText(_translate("ascii_reader", "FID"))
-        self.x_lineedit.setToolTip(_translate("ascii_reader", "<html><head/><body><p>Specify which column is used as x-value.</p></body></html>"))
-        self.y_label.setText(_translate("ascii_reader", "y"))
-        self.pts_radioButton.setText(_translate("ascii_reader", "Points"))
-        self.label_5.setText(_translate("ascii_reader", "<html><head/><body><p>Δy</p></body></html>"))
         self.column_checkBox.setText(_translate("ascii_reader", "Column name"))
-        self.label.setText(_translate("ascii_reader", "Import as"))
-        self.label_7.setText(_translate("ascii_reader", "Use columns as"))
-        self.y_lineedit.setToolTip(_translate("ascii_reader", "<html><head/><body><p>Specify which columns are read for y-values. (\'Points\': Every number creates a new data set;\'FID\'/\'Spectrum\': Numbers at even positions are used for real parts, at odd positions for imaginary parts.)</p></body></html>"))
-        self.spectrum_radioButton.setText(_translate("ascii_reader", "Spectrum"))
-        self.x_label.setText(_translate("ascii_reader", "x"))
         self.line_spinBox.setPrefix(_translate("ascii_reader", "header line "))
         self.label_6.setText(_translate("ascii_reader", "Preview length"))
+        self.label.setText(_translate("ascii_reader", "Import as"))
+        self.pts_radioButton.setText(_translate("ascii_reader", "Points"))
+        self.dsc_radioButton.setText(_translate("ascii_reader", "DSC"))
+        self.FID_radioButton.setText(_translate("ascii_reader", "FID"))
+        self.spectrum_radioButton.setText(_translate("ascii_reader", "Spectrum"))
+        self.bds_radioButton.setText(_translate("ascii_reader", "BDS"))
+        self.label_7.setText(_translate("ascii_reader", "Use columns as"))
+        self.y_lineedit.setToolTip(_translate("ascii_reader", "<html><head/><body><p>Specify which columns are used for y values.</p><p>- \'Points\': Every number creates a new data set;<br/>- \'FID\'/\'Spectrum\': Numbers at even positions are used for real parts, at odd positions for imaginary parts.</p></body></html>"))
+        self.y_label.setText(_translate("ascii_reader", "y"))
+        self.x_lineedit.setToolTip(_translate("ascii_reader", "<html><head/><body><p>Specify which column is used for x values, write <span style=\" font-style:italic;\">index</span> to use row numbers (starting with 0). </p></body></html>"))
+        self.label_5.setText(_translate("ascii_reader", "<html><head/><body><p>Δy</p></body></html>"))
+        self.x_label.setText(_translate("ascii_reader", "x"))
+        self.dsdfsf.setText(_translate("ascii_reader", "Numerical value"))
+        self.label_9.setText(_translate("ascii_reader", "Match index"))
+        self.regex_input.setToolTip(_translate("ascii_reader", "<html><head/><body><p>Token:<br/>[abc]: Matches any of a, b, or c<br/>[a-z]: Matches any digit in the range a-z<br/>\\d: Matches any digit in the range 0-9 (equal to [0-9}</p><p>Quantifiers:<br/>a*: 0 or more of a<br/>a*: 1 or more of a<br/>a?: 0 or 1 of a</p></body></html>"))
+        self.re_button.setText(_translate("ascii_reader", "Regex"))
+        self.custom_button.setText(_translate("ascii_reader", "Custom value"))
+        self.label_8.setText(_translate("ascii_reader", "Filename"))
         self.groupBox_2.setTitle(_translate("ascii_reader", "Preview"))
         self.tabWidget.setTabText(self.tabWidget.indexOf(self.tabWidgetPage1), _translate("ascii_reader", "Data"))
         self.label_2.setText(_translate("ascii_reader", "Number of delays"))

src/gui_qt/_py/baseline_dialog.py

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

src/gui_qt/_py/basewindow.py

@@ -2,7 +2,7 @@
 
 # Form implementation generated from reading ui file 'src/resources/_ui/basewindow.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.
@@ -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)
@@ -117,6 +117,8 @@ 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)
@@ -261,6 +263,10 @@ 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)
@@ -358,6 +364,16 @@ 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.menuSave.addAction(self.actionSave)
         self.menuSave.addAction(self.actionExportGraphic)
         self.menuSave.addAction(self.action_save_fit_parameter)
@@ -383,9 +399,9 @@ class Ui_BaseWindow(object):
         self.menuData.addSeparator()
         self.menuData.addAction(self.actionChange_datatypes)
         self.menuHelp.addAction(self.actionShow_error_log)
-        self.menuHelp.addAction(self.actionDocumentation)
         self.menuHelp.addAction(self.actionUpdate)
         self.menuHelp.addAction(self.actionBugs)
+        self.menuHelp.addAction(self.actionAbout)
         self.menuNormalize.addAction(self.action_norm_max)
         self.menuNormalize.addAction(self.action_norm_max_abs)
         self.menuNormalize.addSeparator()
@@ -401,6 +417,7 @@ 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()
@@ -422,7 +439,10 @@ 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 +471,7 @@ 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 +480,7 @@ 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())
@@ -511,6 +533,7 @@ 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"))
@@ -566,6 +589,8 @@ 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"))
@@ -612,6 +637,11 @@ 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..."))
 from ..data.datawidget.datawidget import DataWidget
 from ..data.integral_widget import IntegralWidget
 from ..data.point_select import PointSelectWidget
@@ -619,4 +649,5 @@ from ..data.signaledit.editsignalwidget import EditSignalWidget
 from ..data.valueeditwidget import ValueEditWidget
 from ..fit.fitwindow import QFitDialog
 from ..graphs.drawings import DrawingsWidget
+from ..lib.mdiarea import MdiAreaTile
 from ..nmr.t1widget import QT1Widget

src/gui_qt/_py/bdsdialog.py

@@ -1,13 +1,16 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/bdsdialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/bdsdialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.9.2
+# Created by: PyQt5 UI code generator 5.15.9
 #
-# WARNING! All changes made in this file will be lost!
+# WARNING: Any manual changes made to this file will be lost when pyuic5 is
+# run again.  Do not edit this file unless you know what you are doing.
+
 
 from PyQt5 import QtCore, QtGui, QtWidgets
 
+
 class Ui_Dialog(object):
     def setupUi(self, Dialog):
         Dialog.setObjectName("Dialog")
@@ -16,12 +19,13 @@ class Ui_Dialog(object):
         self.gridLayout.setContentsMargins(3, 3, 3, 3)
         self.gridLayout.setSpacing(3)
         self.gridLayout.setObjectName("gridLayout")
-        self.listWidget = QtWidgets.QListWidget(Dialog)
+        self.listWidget = QListWidgetSelect(Dialog)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.listWidget.sizePolicy().hasHeightForWidth())
         self.listWidget.setSizePolicy(sizePolicy)
+        self.listWidget.setSelectionMode(QtWidgets.QAbstractItemView.ExtendedSelection)
         self.listWidget.setObjectName("listWidget")
         self.gridLayout.addWidget(self.listWidget, 1, 0, 2, 1)
         self.groupBox_2 = QtWidgets.QGroupBox(Dialog)
@@ -93,8 +97,8 @@ class Ui_Dialog(object):
         self.gridLayout.addWidget(self.label, 0, 0, 1, 2)
 
         self.retranslateUi(Dialog)
-        self.buttonBox.accepted.connect(Dialog.accept)
-        self.buttonBox.rejected.connect(Dialog.reject)
+        self.buttonBox.accepted.connect(Dialog.accept) # type: ignore
+        self.buttonBox.rejected.connect(Dialog.reject) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(Dialog)
         Dialog.setTabOrder(self.freq_button, self.temp_button)
         Dialog.setTabOrder(self.temp_button, self.eps_checkBox)
@@ -117,4 +121,4 @@ class Ui_Dialog(object):
         self.temp_checkBox.setText(_translate("Dialog", "Meas. temperature"))
         self.time_checkBox.setText(_translate("Dialog", "Meas. time"))
         self.label.setText(_translate("Dialog", "Found entries"))
-
+from ..lib.listwidget import QListWidgetSelect

src/gui_qt/_py/dscfile_dialog.py

@@ -1,29 +1,113 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/dscfile_dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/dscfile_dialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.9.2
+# Created by: PyQt5 UI code generator 5.15.9
 #
-# WARNING! All changes made in this file will be lost!
+# WARNING: Any manual changes made to this file will be lost when pyuic5 is
+# run again.  Do not edit this file unless you know what you are doing.
+
 
 from PyQt5 import QtCore, QtGui, QtWidgets
 
+
 class Ui_Dialog(object):
     def setupUi(self, Dialog):
         Dialog.setObjectName("Dialog")
-        Dialog.resize(962, 662)
-        self.gridLayout_2 = QtWidgets.QGridLayout(Dialog)
-        self.gridLayout_2.setObjectName("gridLayout_2")
-        self.buttonBox = QtWidgets.QDialogButtonBox(Dialog)
-        self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
-        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Apply|QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok|QtWidgets.QDialogButtonBox.Save)
-        self.buttonBox.setObjectName("buttonBox")
-        self.gridLayout_2.addWidget(self.buttonBox, 1, 1, 1, 1)
-        self.gridLayout_4 = QtWidgets.QGridLayout()
-        self.gridLayout_4.setContentsMargins(-1, 0, 0, -1)
-        self.gridLayout_4.setSpacing(3)
-        self.gridLayout_4.setObjectName("gridLayout_4")
-        self.cp_checkBox = QtWidgets.QCheckBox(Dialog)
+        Dialog.resize(1341, 799)
+        self.verticalLayout_5 = QtWidgets.QVBoxLayout(Dialog)
+        self.verticalLayout_5.setObjectName("verticalLayout_5")
+        self.splitter = QtWidgets.QSplitter(Dialog)
+        self.splitter.setOrientation(QtCore.Qt.Horizontal)
+        self.splitter.setObjectName("splitter")
+        self.verticalLayoutWidget = QtWidgets.QWidget(self.splitter)
+        self.verticalLayoutWidget.setObjectName("verticalLayoutWidget")
+        self.verticalLayout_4 = QtWidgets.QVBoxLayout(self.verticalLayoutWidget)
+        self.verticalLayout_4.setContentsMargins(6, 6, 6, 6)
+        self.verticalLayout_4.setObjectName("verticalLayout_4")
+        self.groupBox = QtWidgets.QGroupBox(self.verticalLayoutWidget)
+        self.groupBox.setFlat(False)
+        self.groupBox.setObjectName("groupBox")
+        self.verticalLayout = QtWidgets.QVBoxLayout(self.groupBox)
+        self.verticalLayout.setContentsMargins(6, 6, 6, 6)
+        self.verticalLayout.setObjectName("verticalLayout")
+        self.step_listWidget = QtWidgets.QListWidget(self.groupBox)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Minimum)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.step_listWidget.sizePolicy().hasHeightForWidth())
+        self.step_listWidget.setSizePolicy(sizePolicy)
+        self.step_listWidget.setMinimumSize(QtCore.QSize(0, 0))
+        self.step_listWidget.setObjectName("step_listWidget")
+        self.verticalLayout.addWidget(self.step_listWidget)
+        self.verticalLayout_4.addWidget(self.groupBox)
+        self.groupBox_2 = QtWidgets.QGroupBox(self.verticalLayoutWidget)
+        self.groupBox_2.setObjectName("groupBox_2")
+        self.verticalLayout_2 = QtWidgets.QVBoxLayout(self.groupBox_2)
+        self.verticalLayout_2.setContentsMargins(6, 6, 6, 6)
+        self.verticalLayout_2.setObjectName("verticalLayout_2")
+        self.groupBox_4 = QtWidgets.QGroupBox(self.groupBox_2)
+        self.groupBox_4.setObjectName("groupBox_4")
+        self.verticalLayout_6 = QtWidgets.QVBoxLayout(self.groupBox_4)
+        self.verticalLayout_6.setContentsMargins(6, 6, 6, 6)
+        self.verticalLayout_6.setObjectName("verticalLayout_6")
+        self.empty_label = QtWidgets.QLabel(self.groupBox_4)
+        self.empty_label.setObjectName("empty_label")
+        self.verticalLayout_6.addWidget(self.empty_label)
+        self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
+        self.horizontalLayout_2.setSpacing(3)
+        self.horizontalLayout_2.setObjectName("horizontalLayout_2")
+        self.loadempty_button = QtWidgets.QPushButton(self.groupBox_4)
+        self.loadempty_button.setObjectName("loadempty_button")
+        self.horizontalLayout_2.addWidget(self.loadempty_button)
+        self.delempty_button = QtWidgets.QPushButton(self.groupBox_4)
+        self.delempty_button.setObjectName("delempty_button")
+        self.horizontalLayout_2.addWidget(self.delempty_button)
+        self.verticalLayout_6.addLayout(self.horizontalLayout_2)
+        self.verticalLayout_2.addWidget(self.groupBox_4)
+        self.groupBox_5 = QtWidgets.QGroupBox(self.groupBox_2)
+        self.groupBox_5.setObjectName("groupBox_5")
+        self.verticalLayout_7 = QtWidgets.QVBoxLayout(self.groupBox_5)
+        self.verticalLayout_7.setContentsMargins(6, 6, 6, 6)
+        self.verticalLayout_7.setSpacing(3)
+        self.verticalLayout_7.setObjectName("verticalLayout_7")
+        self.none_radioButton = QtWidgets.QRadioButton(self.groupBox_5)
+        self.none_radioButton.setObjectName("none_radioButton")
+        self.buttonGroup = QtWidgets.QButtonGroup(Dialog)
+        self.buttonGroup.setObjectName("buttonGroup")
+        self.buttonGroup.addButton(self.none_radioButton)
+        self.verticalLayout_7.addWidget(self.none_radioButton)
+        self.isotherm_radioButton = QtWidgets.QRadioButton(self.groupBox_5)
+        self.isotherm_radioButton.setChecked(True)
+        self.isotherm_radioButton.setObjectName("isotherm_radioButton")
+        self.buttonGroup.addButton(self.isotherm_radioButton)
+        self.verticalLayout_7.addWidget(self.isotherm_radioButton)
+        self.slope_radioButton = QtWidgets.QRadioButton(self.groupBox_5)
+        self.slope_radioButton.setObjectName("slope_radioButton")
+        self.buttonGroup.addButton(self.slope_radioButton)
+        self.verticalLayout_7.addWidget(self.slope_radioButton)
+        self.widget = QtWidgets.QWidget(self.groupBox_5)
+        self.widget.setMinimumSize(QtCore.QSize(0, 33))
+        self.widget.setObjectName("widget")
+        self.horizontalLayout_3 = QtWidgets.QHBoxLayout(self.widget)
+        self.horizontalLayout_3.setContentsMargins(3, 3, 3, 3)
+        self.horizontalLayout_3.setObjectName("horizontalLayout_3")
+        self.limit1_lineedit = QtWidgets.QLineEdit(self.widget)
+        self.limit1_lineedit.setObjectName("limit1_lineedit")
+        self.horizontalLayout_3.addWidget(self.limit1_lineedit)
+        self.limit2_lineedit = QtWidgets.QLineEdit(self.widget)
+        self.limit2_lineedit.setText("")
+        self.limit2_lineedit.setObjectName("limit2_lineedit")
+        self.horizontalLayout_3.addWidget(self.limit2_lineedit)
+        self.verticalLayout_7.addWidget(self.widget)
+        self.verticalLayout_2.addWidget(self.groupBox_5)
+        self.verticalLayout_4.addWidget(self.groupBox_2)
+        self.groupBox_3 = QtWidgets.QGroupBox(self.verticalLayoutWidget)
+        self.groupBox_3.setObjectName("groupBox_3")
+        self.verticalLayout_3 = QtWidgets.QVBoxLayout(self.groupBox_3)
+        self.verticalLayout_3.setContentsMargins(6, 6, 6, 6)
+        self.verticalLayout_3.setObjectName("verticalLayout_3")
+        self.cp_checkBox = QtWidgets.QCheckBox(self.groupBox_3)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -31,36 +115,8 @@ class Ui_Dialog(object):
         self.cp_checkBox.setSizePolicy(sizePolicy)
         self.cp_checkBox.setChecked(True)
         self.cp_checkBox.setObjectName("cp_checkBox")
-        self.gridLayout_4.addWidget(self.cp_checkBox, 11, 0, 1, 4)
-        self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
-        self.horizontalLayout_2.setSpacing(3)
-        self.horizontalLayout_2.setObjectName("horizontalLayout_2")
-        self.loadempty_button = QtWidgets.QPushButton(Dialog)
-        self.loadempty_button.setObjectName("loadempty_button")
-        self.horizontalLayout_2.addWidget(self.loadempty_button)
-        self.delempty_button = QtWidgets.QPushButton(Dialog)
-        self.delempty_button.setObjectName("delempty_button")
-        self.horizontalLayout_2.addWidget(self.delempty_button)
-        self.gridLayout_4.addLayout(self.horizontalLayout_2, 5, 0, 1, 4)
-        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
-        self.gridLayout_4.addItem(spacerItem, 12, 0, 1, 1)
-        self.isotherm_radioButton = QtWidgets.QRadioButton(Dialog)
-        self.isotherm_radioButton.setChecked(True)
-        self.isotherm_radioButton.setObjectName("isotherm_radioButton")
-        self.buttonGroup = QtWidgets.QButtonGroup(Dialog)
-        self.buttonGroup.setObjectName("buttonGroup")
-        self.buttonGroup.addButton(self.isotherm_radioButton)
-        self.gridLayout_4.addWidget(self.isotherm_radioButton, 6, 1, 1, 1)
-        self.label_4 = QtWidgets.QLabel(Dialog)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Maximum)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.label_4.sizePolicy().hasHeightForWidth())
-        self.label_4.setSizePolicy(sizePolicy)
-        self.label_4.setStyleSheet("font-weight: bold")
-        self.label_4.setObjectName("label_4")
-        self.gridLayout_4.addWidget(self.label_4, 0, 0, 1, 4)
-        self.reference_tableWidget = QtWidgets.QTableWidget(Dialog)
+        self.verticalLayout_3.addWidget(self.cp_checkBox)
+        self.reference_tableWidget = QtWidgets.QTableWidget(self.groupBox_3)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Maximum)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -75,57 +131,11 @@ class Ui_Dialog(object):
         self.reference_tableWidget.horizontalHeader().setVisible(False)
         self.reference_tableWidget.horizontalHeader().setStretchLastSection(True)
         self.reference_tableWidget.verticalHeader().setVisible(False)
-        self.gridLayout_4.addWidget(self.reference_tableWidget, 9, 0, 1, 4)
-        self.step_listWidget = QtWidgets.QListWidget(Dialog)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Minimum)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.step_listWidget.sizePolicy().hasHeightForWidth())
-        self.step_listWidget.setSizePolicy(sizePolicy)
-        self.step_listWidget.setMinimumSize(QtCore.QSize(0, 0))
-        self.step_listWidget.setObjectName("step_listWidget")
-        self.gridLayout_4.addWidget(self.step_listWidget, 1, 0, 1, 4)
-        self.label = QtWidgets.QLabel(Dialog)
-        self.label.setObjectName("label")
-        self.gridLayout_4.addWidget(self.label, 6, 0, 1, 1)
-        self.slope_radioButton = QtWidgets.QRadioButton(Dialog)
-        self.slope_radioButton.setObjectName("slope_radioButton")
-        self.buttonGroup.addButton(self.slope_radioButton)
-        self.gridLayout_4.addWidget(self.slope_radioButton, 6, 2, 1, 1)
-        self.empty_label = QtWidgets.QLabel(Dialog)
-        self.empty_label.setObjectName("empty_label")
-        self.gridLayout_4.addWidget(self.empty_label, 4, 0, 1, 4)
-        self.label_3 = QtWidgets.QLabel(Dialog)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Maximum)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.label_3.sizePolicy().hasHeightForWidth())
-        self.label_3.setSizePolicy(sizePolicy)
-        self.label_3.setStyleSheet("font-weight: bold")
-        self.label_3.setObjectName("label_3")
-        self.gridLayout_4.addWidget(self.label_3, 8, 0, 1, 4)
-        self.label_2 = QtWidgets.QLabel(Dialog)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Maximum)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.label_2.sizePolicy().hasHeightForWidth())
-        self.label_2.setSizePolicy(sizePolicy)
-        self.label_2.setStyleSheet("font-weight: bold")
-        self.label_2.setObjectName("label_2")
-        self.gridLayout_4.addWidget(self.label_2, 3, 0, 1, 4)
-        self.line = QtWidgets.QFrame(Dialog)
-        self.line.setFrameShape(QtWidgets.QFrame.HLine)
-        self.line.setFrameShadow(QtWidgets.QFrame.Sunken)
-        self.line.setObjectName("line")
-        self.gridLayout_4.addWidget(self.line, 7, 0, 1, 4)
-        self.none_radioButton = QtWidgets.QRadioButton(Dialog)
-        self.none_radioButton.setObjectName("none_radioButton")
-        self.buttonGroup.addButton(self.none_radioButton)
-        self.gridLayout_4.addWidget(self.none_radioButton, 6, 3, 1, 1)
+        self.verticalLayout_3.addWidget(self.reference_tableWidget)
         self.horizontalLayout = QtWidgets.QHBoxLayout()
         self.horizontalLayout.setSpacing(3)
         self.horizontalLayout.setObjectName("horizontalLayout")
-        self.ref_add_pushButton = QtWidgets.QPushButton(Dialog)
+        self.ref_add_pushButton = QtWidgets.QPushButton(self.groupBox_3)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Maximum)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -133,7 +143,7 @@ class Ui_Dialog(object):
         self.ref_add_pushButton.setSizePolicy(sizePolicy)
         self.ref_add_pushButton.setObjectName("ref_add_pushButton")
         self.horizontalLayout.addWidget(self.ref_add_pushButton)
-        self.ref_remove_pushButton = QtWidgets.QPushButton(Dialog)
+        self.ref_remove_pushButton = QtWidgets.QPushButton(self.groupBox_3)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Maximum)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -141,16 +151,22 @@ class Ui_Dialog(object):
         self.ref_remove_pushButton.setSizePolicy(sizePolicy)
         self.ref_remove_pushButton.setObjectName("ref_remove_pushButton")
         self.horizontalLayout.addWidget(self.ref_remove_pushButton)
-        self.gridLayout_4.addLayout(self.horizontalLayout, 10, 0, 1, 4)
-        self.line_2 = QtWidgets.QFrame(Dialog)
-        self.line_2.setFrameShape(QtWidgets.QFrame.HLine)
-        self.line_2.setFrameShadow(QtWidgets.QFrame.Sunken)
-        self.line_2.setObjectName("line_2")
-        self.gridLayout_4.addWidget(self.line_2, 2, 0, 1, 4)
-        self.gridLayout_2.addLayout(self.gridLayout_4, 0, 0, 1, 1)
-        self.gridLayout = QtWidgets.QGridLayout()
+        self.verticalLayout_3.addLayout(self.horizontalLayout)
+        self.verticalLayout_4.addWidget(self.groupBox_3)
+        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
+        self.verticalLayout_4.addItem(spacerItem)
+        self.buttonBox = QtWidgets.QDialogButtonBox(self.verticalLayoutWidget)
+        self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
+        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Apply|QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok|QtWidgets.QDialogButtonBox.Save)
+        self.buttonBox.setCenterButtons(True)
+        self.buttonBox.setObjectName("buttonBox")
+        self.verticalLayout_4.addWidget(self.buttonBox)
+        self.layoutWidget = QtWidgets.QWidget(self.splitter)
+        self.layoutWidget.setObjectName("layoutWidget")
+        self.gridLayout = QtWidgets.QGridLayout(self.layoutWidget)
+        self.gridLayout.setContentsMargins(0, 0, 0, 0)
         self.gridLayout.setObjectName("gridLayout")
-        self.raw_graph = PlotWidget(Dialog)
+        self.raw_graph = NMRPlotWidget(self.layoutWidget)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -159,7 +175,7 @@ class Ui_Dialog(object):
         self.raw_graph.setMinimumSize(QtCore.QSize(300, 200))
         self.raw_graph.setObjectName("raw_graph")
         self.gridLayout.addWidget(self.raw_graph, 0, 0, 1, 1)
-        self.calib_graph = PlotWidget(Dialog)
+        self.calib_graph = NMRPlotWidget(self.layoutWidget)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -168,7 +184,7 @@ class Ui_Dialog(object):
         self.calib_graph.setMinimumSize(QtCore.QSize(300, 200))
         self.calib_graph.setObjectName("calib_graph")
         self.gridLayout.addWidget(self.calib_graph, 1, 0, 1, 1)
-        self.baseline_graph = PlotWidget(Dialog)
+        self.baseline_graph = NMRPlotWidget(self.layoutWidget)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -177,7 +193,7 @@ class Ui_Dialog(object):
         self.baseline_graph.setMinimumSize(QtCore.QSize(300, 200))
         self.baseline_graph.setObjectName("baseline_graph")
         self.gridLayout.addWidget(self.baseline_graph, 0, 1, 1, 1)
-        self.end_graph = PlotWidget(Dialog)
+        self.end_graph = NMRPlotWidget(self.layoutWidget)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
@@ -186,28 +202,30 @@ class Ui_Dialog(object):
         self.end_graph.setMinimumSize(QtCore.QSize(0, 0))
         self.end_graph.setObjectName("end_graph")
         self.gridLayout.addWidget(self.end_graph, 1, 1, 1, 1)
-        self.gridLayout_2.addLayout(self.gridLayout, 0, 1, 1, 1)
+        self.verticalLayout_5.addWidget(self.splitter)
 
         self.retranslateUi(Dialog)
-        self.buttonBox.accepted.connect(Dialog.accept)
-        self.buttonBox.rejected.connect(Dialog.reject)
+        self.buttonBox.accepted.connect(Dialog.accept) # type: ignore
+        self.buttonBox.rejected.connect(Dialog.reject) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(Dialog)
 
     def retranslateUi(self, Dialog):
         _translate = QtCore.QCoreApplication.translate
         Dialog.setWindowTitle(_translate("Dialog", "Read DSC  file"))
-        self.cp_checkBox.setText(_translate("Dialog", "Convert to heat capacity"))
+        self.groupBox.setTitle(_translate("Dialog", "Detected steps"))
+        self.groupBox_2.setTitle(_translate("Dialog", "Baseline corrections"))
+        self.groupBox_4.setTitle(_translate("Dialog", "Empty measurement"))
+        self.empty_label.setText(_translate("Dialog", "No emtpy measurement"))
         self.loadempty_button.setText(_translate("Dialog", "Load empty"))
         self.delempty_button.setText(_translate("Dialog", "Remove empty"))
-        self.isotherm_radioButton.setText(_translate("Dialog", "Isotherms"))
-        self.label_4.setText(_translate("Dialog", "Detected steps"))
-        self.label.setText(_translate("Dialog", "Slope"))
-        self.slope_radioButton.setText(_translate("Dialog", "Initial slope"))
-        self.empty_label.setText(_translate("Dialog", "Empty measurement"))
-        self.label_3.setText(_translate("Dialog", "Calibration"))
-        self.label_2.setText(_translate("Dialog", "Baseline"))
+        self.groupBox_5.setTitle(_translate("Dialog", "Slope correction"))
         self.none_radioButton.setText(_translate("Dialog", "None"))
+        self.isotherm_radioButton.setText(_translate("Dialog", "Isotherms"))
+        self.slope_radioButton.setText(_translate("Dialog", "Curve slope"))
+        self.limit1_lineedit.setPlaceholderText(_translate("Dialog", "start (in min)"))
+        self.limit2_lineedit.setPlaceholderText(_translate("Dialog", "stop (in min)"))
+        self.groupBox_3.setTitle(_translate("Dialog", "References"))
+        self.cp_checkBox.setText(_translate("Dialog", "Use reference to convert to heat capacity"))
         self.ref_add_pushButton.setText(_translate("Dialog", "Add reference"))
         self.ref_remove_pushButton.setText(_translate("Dialog", "Remove reference"))
-
-from pyqtgraph import PlotWidget
+from ..lib.graph_items import NMRPlotWidget

src/gui_qt/_py/eval_expr_dialog.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/eval_expr_dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/eval_expr_dialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.2
 #
-# WARNING! All changes made in this file will be lost!
+# WARNING: Any manual changes made to this file will be lost when pyuic5 is
+# run again.  Do not edit this file unless you know what you are doing.
 
 
 from PyQt5 import QtCore, QtGui, QtWidgets
@@ -36,14 +37,14 @@ class Ui_CalcDialog(object):
         self.label_2 = QtWidgets.QLabel(self.page)
         self.label_2.setObjectName("label_2")
         self.verticalLayout_2.addWidget(self.label_2)
-        self.listWidget = QtWidgets.QListWidget(self.page)
+        self.listWidget = QListWidgetSelect(self.page)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.listWidget.sizePolicy().hasHeightForWidth())
         self.listWidget.setSizePolicy(sizePolicy)
         self.listWidget.setEditTriggers(QtWidgets.QAbstractItemView.NoEditTriggers)
-        self.listWidget.setSelectionMode(QtWidgets.QAbstractItemView.SingleSelection)
+        self.listWidget.setSelectionMode(QtWidgets.QAbstractItemView.ExtendedSelection)
         self.listWidget.setObjectName("listWidget")
         self.verticalLayout_2.addWidget(self.listWidget)
         self.overwrite_checkbox = QtWidgets.QCheckBox(self.page)
@@ -202,7 +203,7 @@ class Ui_CalcDialog(object):
         self.label_8.setBuddy(self.line_doubleSpinBox)
 
         self.retranslateUi(CalcDialog)
-        self.stackedWidget.setCurrentIndex(2)
+        self.stackedWidget.setCurrentIndex(0)
         QtCore.QMetaObject.connectSlotsByName(CalcDialog)
         CalcDialog.setTabOrder(self.calc_edit, self.listWidget)
         CalcDialog.setTabOrder(self.listWidget, self.overwrite_checkbox)
@@ -237,4 +238,5 @@ class Ui_CalcDialog(object):
         self.label_11.setText(_translate("CalcDialog", "Style"))
         self.label.setText(_translate("CalcDialog", "Expressions are evaluated line by line and change previous values"))
 from ..lib.delegates import ColorListEditor, LineStyleEditor, SymbolStyleEditor
+from ..lib.listwidget import QListWidgetSelect
 from ..lib.namespace import QNamespaceWidget

src/gui_qt/_py/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 5.15.9
 #
-# 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_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)
@@ -36,7 +37,7 @@ 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())
@@ -44,20 +45,12 @@ class Ui_FitParameter(object):
         self.parameter_line.setText("")
         self.parameter_line.setObjectName("parameter_line")
         self.horizontalLayout_2.addWidget(self.parameter_line)
-        spacerItem = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
-        self.horizontalLayout_2.addItem(spacerItem)
         self.fixed_check = QtWidgets.QCheckBox(FitParameter)
         self.fixed_check.setObjectName("fixed_check")
         self.horizontalLayout_2.addWidget(self.fixed_check)
         self.global_checkbox = QtWidgets.QCheckBox(FitParameter)
         self.global_checkbox.setObjectName("global_checkbox")
         self.horizontalLayout_2.addWidget(self.global_checkbox)
-        self.toolButton = QtWidgets.QToolButton(FitParameter)
-        self.toolButton.setText("")
-        self.toolButton.setPopupMode(QtWidgets.QToolButton.InstantPopup)
-        self.toolButton.setArrowType(QtCore.Qt.RightArrow)
-        self.toolButton.setObjectName("toolButton")
-        self.horizontalLayout_2.addWidget(self.toolButton)
         self.verticalLayout.addLayout(self.horizontalLayout_2)
         self.frame = QtWidgets.QFrame(FitParameter)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Maximum)

src/gui_qt/_py/fitresult.py

@@ -1,8 +1,8 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file './resources/_ui/fitresult.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/fitresult.ui'
 #
-# Created by: PyQt5 UI code generator 5.15.4
+# Created by: PyQt5 UI code generator 5.15.9
 #
 # 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.
@@ -14,117 +14,41 @@ from PyQt5 import QtCore, QtGui, QtWidgets
 class Ui_Dialog(object):
     def setupUi(self, Dialog):
         Dialog.setObjectName("Dialog")
-        Dialog.resize(817, 584)
+        Dialog.resize(969, 974)
         self.gridLayout = QtWidgets.QGridLayout(Dialog)
         self.gridLayout.setObjectName("gridLayout")
-        self.sets_comboBox = ElideComboBox(Dialog)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.sets_comboBox.sizePolicy().hasHeightForWidth())
-        self.sets_comboBox.setSizePolicy(sizePolicy)
-        self.sets_comboBox.setMaximumSize(QtCore.QSize(400, 16777215))
-        self.sets_comboBox.setBaseSize(QtCore.QSize(200, 0))
-        self.sets_comboBox.setSizeAdjustPolicy(QtWidgets.QComboBox.AdjustToMinimumContentsLength)
-        self.sets_comboBox.setObjectName("sets_comboBox")
-        self.gridLayout.addWidget(self.sets_comboBox, 0, 0, 1, 1)
-        self.buttonBox = QtWidgets.QDialogButtonBox(Dialog)
-        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok|QtWidgets.QDialogButtonBox.Retry)
-        self.buttonBox.setObjectName("buttonBox")
-        self.gridLayout.addWidget(self.buttonBox, 6, 0, 1, 2)
-        self.param_tableWidget = QtWidgets.QTableWidget(Dialog)
-        self.param_tableWidget.setHorizontalScrollBarPolicy(QtCore.Qt.ScrollBarAsNeeded)
-        self.param_tableWidget.setSizeAdjustPolicy(QtWidgets.QAbstractScrollArea.AdjustIgnored)
-        self.param_tableWidget.setEditTriggers(QtWidgets.QAbstractItemView.NoEditTriggers)
-        self.param_tableWidget.setAlternatingRowColors(True)
-        self.param_tableWidget.setSelectionMode(QtWidgets.QAbstractItemView.SingleSelection)
-        self.param_tableWidget.setSelectionBehavior(QtWidgets.QAbstractItemView.SelectColumns)
-        self.param_tableWidget.setShowGrid(False)
-        self.param_tableWidget.setColumnCount(0)
-        self.param_tableWidget.setObjectName("param_tableWidget")
-        self.param_tableWidget.setRowCount(0)
-        self.param_tableWidget.horizontalHeader().setStretchLastSection(False)
-        self.gridLayout.addWidget(self.param_tableWidget, 1, 0, 1, 1)
-        self.groupBox = QtWidgets.QGroupBox(Dialog)
-        self.groupBox.setObjectName("groupBox")
-        self.gridLayout_2 = QtWidgets.QGridLayout(self.groupBox)
-        self.gridLayout_2.setContentsMargins(3, 3, 3, 3)
-        self.gridLayout_2.setSpacing(3)
-        self.gridLayout_2.setObjectName("gridLayout_2")
-        self.graph_checkBox = QtWidgets.QCheckBox(self.groupBox)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.graph_checkBox.sizePolicy().hasHeightForWidth())
-        self.graph_checkBox.setSizePolicy(sizePolicy)
-        self.graph_checkBox.setChecked(True)
-        self.graph_checkBox.setObjectName("graph_checkBox")
-        self.gridLayout_2.addWidget(self.graph_checkBox, 1, 1, 1, 1)
-        self.graph_comboBox = QtWidgets.QComboBox(self.groupBox)
-        self.graph_comboBox.setEnabled(False)
-        self.graph_comboBox.setObjectName("graph_comboBox")
-        self.gridLayout_2.addWidget(self.graph_comboBox, 1, 2, 1, 1)
-        self.curve_checkbox = QtWidgets.QCheckBox(self.groupBox)
-        self.curve_checkbox.setChecked(True)
-        self.curve_checkbox.setObjectName("curve_checkbox")
-        self.gridLayout_2.addWidget(self.curve_checkbox, 0, 0, 1, 1)
-        self.partial_checkBox = QtWidgets.QCheckBox(self.groupBox)
-        self.partial_checkBox.setObjectName("partial_checkBox")
-        self.gridLayout_2.addWidget(self.partial_checkBox, 1, 0, 1, 1)
-        self.parameter_checkbox = QtWidgets.QCheckBox(self.groupBox)
-        self.parameter_checkbox.setChecked(True)
-        self.parameter_checkbox.setObjectName("parameter_checkbox")
-        self.gridLayout_2.addWidget(self.parameter_checkbox, 0, 1, 1, 1)
-        self.gridLayout.addWidget(self.groupBox, 5, 0, 1, 2)
-        self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
-        self.horizontalLayout_2.setSpacing(3)
-        self.horizontalLayout_2.setObjectName("horizontalLayout_2")
-        self.reject_fit_checkBox = QtWidgets.QCheckBox(Dialog)
-        self.reject_fit_checkBox.setObjectName("reject_fit_checkBox")
-        self.horizontalLayout_2.addWidget(self.reject_fit_checkBox)
-        self.del_prev_checkBox = QtWidgets.QCheckBox(Dialog)
-        self.del_prev_checkBox.setObjectName("del_prev_checkBox")
-        self.horizontalLayout_2.addWidget(self.del_prev_checkBox)
-        self.gridLayout.addLayout(self.horizontalLayout_2, 2, 0, 1, 1)
-        self.line = QtWidgets.QFrame(Dialog)
-        self.line.setFrameShape(QtWidgets.QFrame.HLine)
-        self.line.setFrameShadow(QtWidgets.QFrame.Sunken)
-        self.line.setObjectName("line")
-        self.gridLayout.addWidget(self.line, 3, 0, 1, 2)
-        self.stack = QtWidgets.QToolBox(Dialog)
+        self.stack = QtWidgets.QTabWidget(Dialog)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.stack.sizePolicy().hasHeightForWidth())
         self.stack.setSizePolicy(sizePolicy)
         self.stack.setObjectName("stack")
-        self.page = QtWidgets.QWidget()
-        self.page.setGeometry(QtCore.QRect(0, 0, 399, 346))
-        self.page.setObjectName("page")
-        self.gridLayout_3 = QtWidgets.QGridLayout(self.page)
+        self.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.setSpacing(3)
         self.gridLayout_3.setObjectName("gridLayout_3")
-        self.logy_box = QtWidgets.QCheckBox(self.page)
+        self.logy_box = QtWidgets.QCheckBox(self.stackPage1)
         self.logy_box.setLayoutDirection(QtCore.Qt.RightToLeft)
         self.logy_box.setObjectName("logy_box")
         self.gridLayout_3.addWidget(self.logy_box, 2, 1, 1, 1)
-        self.logx_box = QtWidgets.QCheckBox(self.page)
+        self.logx_box = QtWidgets.QCheckBox(self.stackPage1)
         self.logx_box.setLayoutDirection(QtCore.Qt.RightToLeft)
         self.logx_box.setObjectName("logx_box")
         self.gridLayout_3.addWidget(self.logx_box, 2, 0, 1, 1)
-        self.graphicsView = GraphicsLayoutWidget(self.page)
+        self.graphicsView = GraphicsLayoutWidget(self.stackPage1)
         self.graphicsView.setObjectName("graphicsView")
         self.gridLayout_3.addWidget(self.graphicsView, 0, 0, 1, 2)
-        self.stack.addItem(self.page, "")
-        self.page_2 = QtWidgets.QWidget()
-        self.page_2.setGeometry(QtCore.QRect(0, 0, 399, 346))
-        self.page_2.setObjectName("page_2")
-        self.verticalLayout_2 = QtWidgets.QVBoxLayout(self.page_2)
+        self.stack.addTab(self.stackPage1, "")
+        self.stackPage2 = QtWidgets.QWidget()
+        self.stackPage2.setObjectName("stackPage2")
+        self.verticalLayout_2 = QtWidgets.QVBoxLayout(self.stackPage2)
         self.verticalLayout_2.setContentsMargins(3, 3, 3, 3)
         self.verticalLayout_2.setSpacing(3)
         self.verticalLayout_2.setObjectName("verticalLayout_2")
-        self.stats_tableWidget = QtWidgets.QTableWidget(self.page_2)
+        self.stats_tableWidget = QtWidgets.QTableWidget(self.stackPage2)
         self.stats_tableWidget.setFrameShape(QtWidgets.QFrame.Box)
         self.stats_tableWidget.setGridStyle(QtCore.Qt.NoPen)
         self.stats_tableWidget.setColumnCount(1)
@@ -133,15 +57,14 @@ class Ui_Dialog(object):
         self.stats_tableWidget.horizontalHeader().setVisible(False)
         self.stats_tableWidget.horizontalHeader().setSortIndicatorShown(True)
         self.verticalLayout_2.addWidget(self.stats_tableWidget)
-        self.stack.addItem(self.page_2, "")
-        self.page_3 = QtWidgets.QWidget()
-        self.page_3.setGeometry(QtCore.QRect(0, 0, 399, 346))
-        self.page_3.setObjectName("page_3")
-        self.verticalLayout_3 = QtWidgets.QVBoxLayout(self.page_3)
+        self.stack.addTab(self.stackPage2, "")
+        self.stackPage3 = QtWidgets.QWidget()
+        self.stackPage3.setObjectName("stackPage3")
+        self.verticalLayout_3 = QtWidgets.QVBoxLayout(self.stackPage3)
         self.verticalLayout_3.setContentsMargins(3, 3, 3, 3)
         self.verticalLayout_3.setSpacing(3)
         self.verticalLayout_3.setObjectName("verticalLayout_3")
-        self.corr_tableWidget = QtWidgets.QTableWidget(self.page_3)
+        self.corr_tableWidget = QtWidgets.QTableWidget(self.stackPage3)
         self.corr_tableWidget.setFrameShape(QtWidgets.QFrame.Box)
         self.corr_tableWidget.setEditTriggers(QtWidgets.QAbstractItemView.NoEditTriggers)
         self.corr_tableWidget.setGridStyle(QtCore.Qt.NoPen)
@@ -159,28 +82,131 @@ class Ui_Dialog(object):
         self.corr_tableWidget.horizontalHeader().setStretchLastSection(True)
         self.corr_tableWidget.verticalHeader().setVisible(False)
         self.verticalLayout_3.addWidget(self.corr_tableWidget)
-        self.stack.addItem(self.page_3, "")
-        self.gridLayout.addWidget(self.stack, 0, 1, 3, 1)
+        self.stack.addTab(self.stackPage3, "")
+        self.gridLayout.addWidget(self.stack, 0, 1, 5, 1)
+        self.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.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.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, 7, 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.retranslateUi(Dialog)
         self.stack.setCurrentIndex(0)
-        self.stack.layout().setSpacing(0)
         QtCore.QMetaObject.connectSlotsByName(Dialog)
 
     def retranslateUi(self, Dialog):
         _translate = QtCore.QCoreApplication.translate
         Dialog.setWindowTitle(_translate("Dialog", "Fit results"))
-        self.groupBox.setTitle(_translate("Dialog", "Output"))
-        self.graph_checkBox.setText(_translate("Dialog", "New graph"))
-        self.curve_checkbox.setText(_translate("Dialog", "Plot fit curve"))
-        self.partial_checkBox.setText(_translate("Dialog", "Plot partial functions"))
-        self.parameter_checkbox.setText(_translate("Dialog", "Plot parameter"))
-        self.reject_fit_checkBox.setText(_translate("Dialog", "Reject this fit"))
-        self.del_prev_checkBox.setText(_translate("Dialog", "Delete previous fits"))
         self.logy_box.setText(_translate("Dialog", "logarithmic y axis"))
         self.logx_box.setText(_translate("Dialog", "logarithmic x axis"))
-        self.stack.setItemText(self.stack.indexOf(self.page), _translate("Dialog", "Plot"))
-        self.stack.setItemText(self.stack.indexOf(self.page_2), _translate("Dialog", "Statistics"))
+        self.stack.setTabText(self.stack.indexOf(self.stackPage1), _translate("Dialog", "Plot"))
+        self.stack.setTabText(self.stack.indexOf(self.stackPage2), _translate("Dialog", "Statistics"))
         item = self.corr_tableWidget.horizontalHeaderItem(0)
         item.setText(_translate("Dialog", "Parameter 1"))
         item = self.corr_tableWidget.horizontalHeaderItem(1)
@@ -189,6 +215,20 @@ class Ui_Dialog(object):
         item.setText(_translate("Dialog", "Corr."))
         item = self.corr_tableWidget.horizontalHeaderItem(3)
         item.setText(_translate("Dialog", "Partial Corr."))
-        self.stack.setItemText(self.stack.indexOf(self.page_3), _translate("Dialog", "Correlations"))
+        self.stack.setTabText(self.stack.indexOf(self.stackPage3), _translate("Dialog", "Correlations"))
+        self.del_prev_checkBox.setText(_translate("Dialog", "Delete previous fits of this set"))
+        self.groupBox.setTitle(_translate("Dialog", "Output"))
+        self.extrapolate_box.setToolTip(_translate("Dialog", "Extrapolates only main function"))
+        self.extrapolate_box.setText(_translate("Dialog", "Extrapolate curves"))
+        self.parameter_checkbox.setText(_translate("Dialog", "Plot parameter"))
+        self.graph_checkBox.setText(_translate("Dialog", "New graph for parameter"))
+        self.minx_line.setToolTip(_translate("Dialog", "Leave empty to start at lowest point"))
+        self.minx_line.setPlaceholderText(_translate("Dialog", "min x"))
+        self.maxx_line.setToolTip(_translate("Dialog", "Leave empty to start at highest point"))
+        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"))
 from ..lib.forms import ElideComboBox
 from pyqtgraph import GraphicsLayoutWidget

src/gui_qt/_py/graph.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/graph.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/graph.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
@@ -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)
@@ -272,4 +274,5 @@ class Ui_GraphWindow(object):
         self.label_6.setText(_translate("GraphWindow", "X Axis"))
         self.label_7.setText(_translate("GraphWindow", "Y Axis"))
         self.checkBox.setText(_translate("GraphWindow", "Show legend"))
-from pyqtgraph import PlotWidget
+from ..lib.graph_items import NMRPlotWidget
+from ..lib.listwidget import QListWidgetSelect

src/gui_qt/_py/integral_widget.py

@@ -1,8 +1,8 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file '/autohome/dominik/nmreval/src/resources/_ui/integral_widget.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/integral_widget.ui'
 #
-# Created by: PyQt5 UI code generator 5.15.4
+# Created by: PyQt5 UI code generator 5.15.9
 #
 # WARNING: Any manual changes made to this file will be lost when pyuic5 is
 # run again.  Do not edit this file unless you know what you are doing.
@@ -26,7 +26,6 @@ class Ui_Form(object):
         self.set_combobox.setObjectName("set_combobox")
         self.verticalLayout.addWidget(self.set_combobox)
         self.treeWidget = QtWidgets.QTreeWidget(Form)
-        self.treeWidget.setEditTriggers(QtWidgets.QAbstractItemView.NoEditTriggers)
         self.treeWidget.setSelectionBehavior(QtWidgets.QAbstractItemView.SelectRows)
         self.treeWidget.setHeaderHidden(True)
         self.treeWidget.setObjectName("treeWidget")

src/gui_qt/_py/integratederive_dialog.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/integratederive_dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/integratederive_dialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.9
 #
-# WARNING! All changes made in this file will be lost!
+# WARNING: Any manual changes made to this file will be lost when pyuic5 is
+# run again.  Do not edit this file unless you know what you are doing.
 
 
 from PyQt5 import QtCore, QtGui, QtWidgets
@@ -13,7 +14,7 @@ from PyQt5 import QtCore, QtGui, QtWidgets
 class Ui_Dialog(object):
     def setupUi(self, Dialog):
         Dialog.setObjectName("Dialog")
-        Dialog.resize(400, 308)
+        Dialog.resize(400, 375)
         self.verticalLayout = QtWidgets.QVBoxLayout(Dialog)
         self.verticalLayout.setObjectName("verticalLayout")
         self.listWidget = QtWidgets.QListWidget(Dialog)
@@ -49,6 +50,9 @@ class Ui_Dialog(object):
         self.log_checkbox = QtWidgets.QCheckBox(Dialog)
         self.log_checkbox.setObjectName("log_checkbox")
         self.verticalLayout.addWidget(self.log_checkbox)
+        self.freq_box = QtWidgets.QCheckBox(Dialog)
+        self.freq_box.setObjectName("freq_box")
+        self.verticalLayout.addWidget(self.freq_box)
         self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
         self.horizontalLayout_2.setContentsMargins(-1, 0, -1, -1)
         self.horizontalLayout_2.setSpacing(3)
@@ -67,8 +71,8 @@ class Ui_Dialog(object):
         self.verticalLayout.addWidget(self.buttonBox)
 
         self.retranslateUi(Dialog)
-        self.buttonBox.accepted.connect(Dialog.accept)
-        self.buttonBox.rejected.connect(Dialog.reject)
+        self.buttonBox.accepted.connect(Dialog.accept) # type: ignore
+        self.buttonBox.rejected.connect(Dialog.reject) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(Dialog)
 
     def retranslateUi(self, Dialog):
@@ -80,4 +84,5 @@ class Ui_Dialog(object):
         self.ft_comboBox.setItemText(1, _translate("Dialog", "Imag"))
         self.ft_comboBox.setItemText(2, _translate("Dialog", "Complex"))
         self.log_checkbox.setText(_translate("Dialog", "use logarithmic x axis"))
+        self.freq_box.setText(_translate("Dialog", "return x axis as f, not omega"))
         self.newgraph_checkbox.setText(_translate("Dialog", "New graph"))

src/gui_qt/_py/interpol_dialog.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/interpol_dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/interpol_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
@@ -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 +132,8 @@ 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)
+        self.buttonBox.accepted.connect(Dialog.accept) # type: ignore
+        self.buttonBox.rejected.connect(Dialog.reject) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(Dialog)
         Dialog.setTabOrder(self.listWidget, self.ylog_checkBox)
         Dialog.setTabOrder(self.ylog_checkBox, self.interp_comboBox)
@@ -164,3 +166,4 @@ class Ui_Dialog(object):
         self.xaxis_comboBox.setItemText(1, _translate("Dialog", "from data"))
         self.label_8.setText(_translate("Dialog", "Add interpolated data to"))
         self.xlog_checkBox.setText(_translate("Dialog", "use log(x)"))
+from ..lib.listwidget import QListWidgetSelect

src/gui_qt/_py/phase_corr_dialog.py

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

src/gui_qt/_py/shift_scale_dialog.py

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

src/gui_qt/_py/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/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/cli.py

@@ -0,0 +1,28 @@
+
+def main():
+    import sys
+    from nmreval.configs import check_for_config
+
+    # does a directory for config stuff exist? create it if not
+    check_for_config()
+
+    # pyqtgraph warns on Mac if QApplication is created when it is imported
+    # import pyqtgraph
+
+    from nmreval.lib.logger import handle_exception
+    sys.excepthook = handle_exception
+
+    from gui_qt import App
+
+    app = App(['Team Rocket FTW!'])
+
+    from gui_qt.main.mainwindow import NMRMainWindow
+
+    mplQt = NMRMainWindow()
+    mplQt.show()
+
+    sys.exit(app.exec())
+
+
+if __name__ == '__main__':
+    main()

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(),
@@ -267,6 +273,32 @@ class ExperimentContainer(QtCore.QObject):
         else:
             self._fits.extend(value)
 
+    def has_relation(self, relation_type):
+        return relation_type in self._relations
+
+    def get_relation(self, relation_type: int):
+        return self._relations.get(relation_type, [])
+
+    def add_relation(self, relation_type: int, value: str):
+        if relation_type not in self._relations:
+            self._relations[relation_type] = []
+
+        self._relations[relation_type].append(value)
+
+    def remove_relation(self, relation_type: int, value: str):
+        if relation_type not in self._relations:
+            raise ValueError(f'Relationship {relation_type!r} with id {value!r} doe not exist for {self.name}')
+
+        related_id_value = self._relations[relation_type]
+
+        idx = related_id_value.index(value)
+        if idx == -1:
+            raise ValueError(f'Relationship {relation_type!r} with id {value!r} doe not exist for {self.name}')
+
+        related_id_value.pop(idx)
+        if len(related_id_value) == 0:
+            self._relations.pop(relation_type)
+
     def _update_actions(self):
         self.actions.update({'sort': self._data.sort,
                              'cut': self._data.cut,
@@ -312,12 +344,10 @@ 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 +357,9 @@ 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 +369,7 @@ 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()
@@ -434,11 +464,21 @@ class ExperimentContainer(QtCore.QObject):
 
         return offset
 
+    @plot_update
+    def shift_scale(self, shift_factor: tuple[float, float], scaling_factor: tuple[float, float]):
+        scale_x, scale_y = scaling_factor
+        shift_x, shift_y = shift_factor
+        self.data.x = self.data.x * scale_x + shift_x
+        self.data.y = self.data.y * scale_y + shift_y
+        self.data.y_err = self.data.y_err * scale_y
+
+        self.update({'shift': scaling_factor, 'scale': shift_factor})
+
     def get_namespace(self, i: int = None, j: int = None) -> dict:
         if (i is None) and (j is None):
             prefix = ''
         else:
-            prefix = 'g[%i].s[%i].' % (i, j)
+            prefix = f'g[{i}].s[{j}].'
 
         namespace = {prefix + 'x': (self.x, 'x values'),
                      prefix + 'y': [self.y, 'y values'],
@@ -459,27 +499,50 @@ class ExperimentContainer(QtCore.QObject):
 
         return namespace
 
-    def eval_expression(self, cmds, namespace):
-        namespace.update({'x': self.x, 'y': self.y, 'y_err': self.y_err, 'value': self.value})
+    def eval_expression(self, cmds, namespace, i=None, j=None):
+        if i is not None:
+            namespace['i'] = i
 
-        if len(self._fits) == 1:
-            namespace.update({"fit['%s']" % (convert(pname, old='tex', new='str')): pvalue.value
-                              for (pname, pvalue) in self._manager[self._fits[0]].parameter.items()})
+        if j is not None:
+            namespace['j'] = j
+
+        namespace.update({'x': self._data.x, 'y': self._data.y, 'y_err': self._data.y_err, 'value': self.value})
+        namespace['fit'] = {}
+
+        if isinstance(self, FitContainer):
+            namespace['fit'].update({
+                '%s' % convert(pname, old='latex', new='plain'): pvalue.value
+                for (pname, pvalue) in self._data.parameter.items()
+            })
+
+        elif len(self._fits) == 1:
+            namespace['fit'].update({
+                '%s' % convert(pname, old='tex', new='str'): pvalue.value
+                for (pname, pvalue) in self._manager[self._fits[0]].parameter.items()
+            })
         else:
             for k, f in enumerate(self._fits):
-                namespace.update({"fit['%s_%i']" % (convert(pname, old='tex', new='str'), k): pvalue.value
-                                  for (pname, pvalue) in self._manager[f].parameter.items()})
+                namespace['fit'].update({
+                    "%s_%i" % (convert(pname, old='tex', new='str'), k): pvalue.value
+                    for (pname, pvalue) in self._manager[f].parameter.items()
+                })
 
         new_data = self.copy()
         for c in cmds:
             if c:
                 exec(c, globals(), namespace)
 
-        new_data.set_data(x=namespace['x'], y=namespace['y'], y_err=namespace['y_err'])
+        new_data.set_data(x=namespace['x'], y=namespace['y'], y_err=namespace['y_err'], replace_mask=False)
         new_data.value = namespace['value']
 
         return new_data
 
+    def binning(self, digits: float):
+        new_data = self.copy(full=True)
+        new_data.data = self._data.binning(value=digits)
+
+        return new_data
+
 
 class PointContainer(ExperimentContainer):
     symbols = symbolcycle()
@@ -490,6 +553,9 @@ 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 +592,17 @@ class PointContainer(ExperimentContainer):
                 line_kwargs['style'] = LineStyle.No
                 sym_kwargs['symbol'] = next(PointContainer.symbols)
 
-        self.plot_real = PlotItem(x=self._data.x, y=self._data.y, name=self.name,
+        self.plot_real = PlotItem(x=self.x, y=self.y, name=self.name,
                                   symbol=None, pen=None, connect='finite')
 
         self.setSymbol(mode='real', **sym_kwargs)
         self.setLine(mode='real', **line_kwargs)
 
         if sym_kwargs['symbol'] != SymbolStyle.No:
-            self.plot_error = ErrorBars(x=self._data.x, y=self._data.y, top=self._data.y_err, bottom=self._data.y_err,
+            self.plot_error = ErrorBars(x=self.x, y=self.y, top=self.y_err, bottom=self.y_err,
                                         pen=mkPen({'color': self.plot_real.symbolcolor.rgb()}))
         else:
-            self.plot_error = ErrorBars(x=self._data.x, y=self._data.y, top=self._data.y_err, bottom=self._data.y_err,
+            self.plot_error = ErrorBars(x=self.x, y=self.y, top=self.y_err, bottom=self.y_err,
                                         pen=mkPen({'color': self.plot_real.linecolor.rgb()}))
 
 
@@ -553,16 +619,18 @@ class FitContainer(ExperimentContainer):
             setattr(self, n, getattr(data, n))
 
     def _init_plot(self, **kwargs):
-        color = kwargs.get('color', (0, 0, 0))
+        color = kwargs.get('color')
+        if color is None:
+            color = kwargs.get('linecolor', (0, 0, 0))
         if isinstance(color, BaseColor):
             color = color.rgb()
 
-        self.plot_real = PlotItem(x=self._data.x, y=self._data.y.real, name=self.name,
+        self.plot_real = PlotItem(x=self.x, y=self.y.real, name=self.name,
                                   pen=mkPen({'color': color}),
                                   connect='finite', symbol=None)
 
         if np.iscomplexobj(self._data.y):
-            self.plot_imag = PlotItem(x=self._data.x, y=self._data.y.imag, name=self.name,
+            self.plot_imag = PlotItem(x=self.x, y=self.y.imag, name=self.name,
                                       pen=mkPen({'color': color}),
                                       connect='finite', symbol=None)
 
@@ -595,9 +663,9 @@ class SignalContainer(ExperimentContainer):
         self._init_plot(symbol=symbol, **kwargs)
 
     def _init_plot(self, **kwargs):
-        self.plot_real = PlotItem(x=self._data.x, y=self._data.y.real, name=self.name,
+        self.plot_real = PlotItem(x=self.x, y=self.y.real, name=self.name,
                                   symbol=None, pen=None, connect='finite')
-        self.plot_imag = PlotItem(x=self._data.x, y=self._data.y.imag, name=self.name,
+        self.plot_imag = PlotItem(x=self.x, y=self.y.imag, name=self.name,
                                   symbol=None, pen=None, connect='finite')
 
         color = kwargs.get('color', None)
@@ -605,7 +673,7 @@ class SignalContainer(ExperimentContainer):
         linecolor = kwargs.get('linecolor', color)
 
         if symcolor is None and linecolor is None:
-            color = next(self.colors)
+            color = next(self.colors) if color is None else color
             symcolor = color
             linecolor = color
         elif symcolor is None:
@@ -681,3 +749,46 @@ class SignalContainer(ExperimentContainer):
         self._update_actions()
 
         return self
+
+    @plot_update
+    def edit_signal(
+            self: SignalContainer,
+            baseline: tuple[None | bool],
+            leftshift: tuple[None | float, str],
+            zerofill: tuple[None, int],
+            apod: tuple[None, list[float], type[object]],
+            phase: tuple[None | float, float, float],
+            fourier: tuple[None | bool]
+    ):
+        """
+        Function for EditUndoCommand to call if a timesignal or spectra must be worked on.
+        This avoids to update the plot for every action we do and makes it slightly faster.
+        """
+
+        if baseline[0] is not None:
+            self._data.baseline()
+
+        if leftshift[0] is not None:
+            self._data.shift(*leftshift)
+
+        if zerofill[0] is not None:
+            self._data.zerofill(*zerofill)
+
+        if apod[0] is not None:
+            self._data.apod(*apod)
+
+        # ft with three options: None, True, False
+        if fourier[0] is None:
+            # ft None -> only phase correct
+            if phase[0] is not None:
+                self._data.manual_phase(*phase)
+        elif fourier[0] == True:
+            # ft True -> first phase correct then fft
+            if phase[0] is not None:
+                self._data.manual_phase(*phase)
+            self.fourier()
+        else:
+            # ft False -> first fft then phase correct
+            self.fourier()
+            if phase[0] is not None:
+                self._data.manual_phase(*phase)

src/gui_qt/data/datawidget/datawidget.py

@@ -5,7 +5,7 @@ from nmreval.lib.colors import available_cycles
 from .properties import PropWidget
 from ...Qt import QtWidgets, QtGui, QtCore
 from ..._py.datawidget import Ui_DataWidget
-from ...lib import make_action_icons
+from ...lib.iconloading import make_action_icons
 from ...lib.delegates import HeaderDelegate
 
 
@@ -17,7 +17,9 @@ class DataTree(QtWidgets.QTreeWidget):
     moveItem = QtCore.pyqtSignal(list, str, str, int)  # items, from, to, new row
     copyItem = QtCore.pyqtSignal(list, str)
     saveFits = QtCore.pyqtSignal(list)
+    extendFits = QtCore.pyqtSignal(list)
 
+    # noinspection PyUnresolvedReferences
     def __init__(self, parent=None):
         super().__init__(parent=parent)
 
@@ -59,15 +61,16 @@ class DataTree(QtWidgets.QTreeWidget):
 
         self.update_indexes()
 
-    def add_item(self, items: (tuple | list[tuple]), gid: str):
+    def add_item(self, items: (tuple | list[tuple]), gid: str, update: bool = True):
         if isinstance(items, tuple):
             items = [items]
 
         for row in range(self.invisibleRootItem().childCount()):
             graph = self.invisibleRootItem().child(row)
             if graph.data(0, QtCore.Qt.UserRole) == gid:
-                for (idd, name) in items:
+                for (idd, name, value) in items:
                     item = QtWidgets.QTreeWidgetItem([name])
+                    item.setToolTip(0, f'Value: {value}')
                     item.setData(0, QtCore.Qt.UserRole, idd)
                     item.setCheckState(0, QtCore.Qt.Checked)
                     item.setFlags(QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsDragEnabled | QtCore.Qt.ItemIsEditable |
@@ -77,11 +80,11 @@ class DataTree(QtWidgets.QTreeWidget):
 
                 self.resizeColumnToContents(0)
                 break
-
-        self.update_indexes()
+        if update:
+            self.update_indexes()
 
     @QtCore.pyqtSlot(QtWidgets.QTreeWidgetItem)
-    def data_change(self, item: QtWidgets.QTreeWidgetItem) -> tuple[set, set]:
+    def data_change(self, item: QtWidgets.QTreeWidgetItem, emit: bool = True) -> tuple[set, set]:
         idd = item.data(0, QtCore.Qt.UserRole)
         is_selected = item.checkState(0) == QtCore.Qt.Checked
         to_be_hidden = set()
@@ -139,9 +142,10 @@ class DataTree(QtWidgets.QTreeWidget):
                         pass
 
             else:
-                self.keyChanged.emit(idd, item.text(0))
+                if emit:
+                    self.keyChanged.emit(idd, item.text(0))
 
-        if to_be_shown or to_be_hidden:
+        if (to_be_shown or to_be_hidden) and emit:
             self.stateChanged.emit(list(to_be_shown), list(to_be_hidden))
 
         return to_be_shown, to_be_hidden
@@ -228,7 +232,7 @@ class DataTree(QtWidgets.QTreeWidget):
 
     def sort(self, graph_item: QtWidgets.QTreeWidgetItem, mode: str = 'value'):
         graph_id = graph_item.data(0, QtCore.Qt.UserRole)
-        sets  = self.management.get_attributes(graph_id, mode)
+        sets = self.management.get_attributes(graph_id, mode)
         sets = [el[0] for el in sorted(sets.items(), key=lambda x: x[1])]
 
         self.management.move_sets(sets, graph_id, graph_id, pos=-1)
@@ -246,11 +250,11 @@ class DataTree(QtWidgets.QTreeWidget):
 
         self.blockSignals(False)
 
-
     def update_indexes(self):
         graph_cnt = -1
         set_cnt = 0
         iterator = QtWidgets.QTreeWidgetItemIterator(self)
+        self.blockSignals(True)
         while iterator.value():
             item = iterator.value()
             if item is not None:
@@ -265,6 +269,7 @@ class DataTree(QtWidgets.QTreeWidget):
             iterator += 1
 
         self.resizeColumnToContents(1)
+        self.blockSignals(False)
 
     def set_name(self, sid, name):
         iterator = QtWidgets.QTreeWidgetItemIterator(self)
@@ -286,13 +291,20 @@ class DataTree(QtWidgets.QTreeWidget):
             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
+                        child_data = item.child(c_i).data(0, QtCore.Qt.UserRole)
+                        if child_data not in rm_sets:
+                            rm_sets.append(child_data)
                     rm_graphs.append(item.data(0, QtCore.Qt.UserRole))
+
                 else:
-                    rm_sets.append(item.data(0, QtCore.Qt.UserRole))
+                    item_data = item.data(0, QtCore.Qt.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)
@@ -305,26 +317,24 @@ class DataTree(QtWidgets.QTreeWidget):
                 if idx.column() != 0:
                     continue
                 item = self.itemFromIndex(idx)
-
                 if item.parent() is None:
-                    is_selected = item.checkState(0)
-                    self.blockSignals(True)
                     for i in range(item.childCount()):
                         child = item.child(i)
                         from_parent.append(child)
-                    self.blockSignals(False)
-                    if is_selected == QtCore.Qt.Checked:
-                        item.setCheckState(0, QtCore.Qt.Unchecked)
-                    else:
-                        item.setCheckState(0, QtCore.Qt.Checked)
-
-                else:
-                    sets.append(item)
+                sets.append(item)
 
+            to_be_hidden = set()
+            to_be_shown = set()
+            self.blockSignals(True)
             for it in sets:
                 if it in from_parent:
                     continue
                 it.setCheckState(0, QtCore.Qt.Unchecked if it.checkState(0) == QtCore.Qt.Checked else QtCore.Qt.Checked)
+                s1, s2 = self.data_change(it, emit=False)
+                to_be_hidden |= s2
+                to_be_shown |= s1
+            self.blockSignals(False)
+            self.stateChanged.emit(list(to_be_shown), list(to_be_hidden))
         else:
             super().keyPressEvent(evt)
 
@@ -334,24 +344,47 @@ 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)
             if _id in ids:
                 try:
-                    idx = item.parent().indexOfChild(item)
-                    item.parent().takeChild(idx)
+                    item_parent = item.parent()
+                    if item_parent is None:
+                        raise AttributeError
+
+                    idx = item_parent.indexOfChild(item)
+                    # item.parent().takeChild(idx)
+
+                    toberemoved.append((item_parent, idx))
+
                     if _id in self._checked_sets:
                         self._checked_sets.remove(_id)
+
                 except AttributeError:
                     idx = self.invisibleRootItem().indexOfChild(item)
-                    self.invisibleRootItem().takeChild(idx)
-                    self._checked_graphs.remove(_id)
+                    # self.invisibleRootItem().takeChild(idx)
+
+                    graph_removal.append(idx)
+
+                    if _id in self._checked_graphs:
+                        self._checked_graphs.remove(_id)
 
             iterator += 1
 
+        for (item, set_idx) in sorted(toberemoved, key=lambda x: x[1], reverse=True):
+            item.takeChild(set_idx)
+
+        for graph_idx in sorted(graph_removal, reverse=True):
+            self.invisibleRootItem().takeChild(graph_idx)
+
         self.update_indexes()
 
     def contextMenuEvent(self, evt):
@@ -387,6 +420,10 @@ class DataTree(QtWidgets.QTreeWidget):
         for c in available_cycles.keys():
             col_menu.addAction(c)
 
+        action = menu.exec(evt.globalPos())
+        if action is None:
+            return
+
         graphs = []
         items = []
         for i in self.selectedIndexes():
@@ -395,7 +432,6 @@ class DataTree(QtWidgets.QTreeWidget):
             items.append(self.itemFromIndex(i))
             graphs.append(self.itemFromIndex(i).data(0, QtCore.Qt.UserRole))
 
-        action = menu.exec(evt.globalPos())
         if action == del_action:
             for gid in graphs:
                 self.management.delete_graph(gid)
@@ -414,8 +450,7 @@ class DataTree(QtWidgets.QTreeWidget):
         del_action = menu.addAction('Exterminate sets')
         cp_action = menu.addAction('Replicate sets')
         cat_action = menu.addAction('Join us!')
-        plt_action = None
-        save_action = None
+        plt_action = save_action = extend_action = None
         menu.addSeparator()
         col_menu = menu.addMenu('Color cycle')
         for c in available_cycles.keys():
@@ -446,6 +481,7 @@ class DataTree(QtWidgets.QTreeWidget):
             menu.addSeparator()
             plt_action = menu.addAction('Plot fit parameter')
             save_action = menu.addAction('Save fit parameter')
+            extend_action = menu.addAction('Extrapolate fit')
 
         action = menu.exec(evt.globalPos())
 
@@ -469,6 +505,9 @@ class DataTree(QtWidgets.QTreeWidget):
         elif action == save_action:
             self.saveFits.emit(s)
 
+        elif action == extend_action:
+            self.extendFits.emit(s)
+
         elif action.parent() == col_menu:
             self.management.set_cycle(s, action.text())
 
@@ -509,6 +548,7 @@ class DataWidget(QtWidgets.QWidget, Ui_DataWidget):
         self.setupUi(self)
         self.tree = DataTree(self)
         self.verticalLayout.addWidget(self.tree)
+        # noinspection PyUnresolvedReferences
         self.tree.selectionModel().selectionChanged.connect(lambda x, y: self.show_property(x))
 
         self.tree.keyChanged.connect(lambda x, y: self.keyChanged.emit(x, y))
@@ -526,9 +566,9 @@ class DataWidget(QtWidgets.QWidget, Ui_DataWidget):
         self.tree.add_graph(idd, name)
         self.tree.blockSignals(False)
 
-    def add_item(self, idd: str, name: str, gid: str):
+    def add_item(self, idd: str, name: str, value: str, gid: str, update: bool= True):
         self.tree.blockSignals(True)
-        self.tree.add_item((idd, name), gid)
+        self.tree.add_item((idd, name, value), gid, update=update)
         self.tree.blockSignals(False)
 
     def add_item_list(self, loi: list, gid: str):
@@ -536,7 +576,7 @@ 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):

src/gui_qt/data/integral_widget.py

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

src/gui_qt/data/point_select.py

@@ -177,7 +177,7 @@ class PointSelectWidget(QtWidgets.QWidget, Ui_Form):
                     it.setText(f'{pos[0]:.5g} - {pos[1]:.5g}')
                     self.peaktable.blockSignals(False)
                     it_pts.blockSignals(True)
-                    it_pts.setRegion(pos)
+                    it_pts.setRegion(pos, use_log=True)
                     it_pts.blockSignals(False)
                 undo = False
 
@@ -187,9 +187,15 @@ 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):

src/gui_qt/data/shift_graphs.py

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

src/gui_qt/data/signaledit/__init__.py

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

src/gui_qt/data/signaledit/editsignalwidget.py

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

src/gui_qt/data/signaledit/phase_dialog.py

@@ -1,119 +1,43 @@
 from __future__ import annotations
 
-import numpy as np
 from pyqtgraph import mkPen
-from numpy import inf, linspace
-from numpy.fft import fft, fftfreq, fftshift
+import numpy as np
+from numpy import pi
+from numpy.fft import fft, fftshift, fftfreq
 
+from nmreval.data import FID, Spectrum
 from ...lib.pg_objects import PlotItem, LogInfiniteLine
 from nmreval.lib.importer import find_models
 from nmreval.math import apodization as apodization
 from nmreval.utils.text import convert
 
-from ...Qt import QtCore, QtWidgets
+from ...Qt import QtCore, QtWidgets, QtGui
 from ..._py.apod_dialog import Ui_ApodEdit
-from ..._py.phase_corr_dialog import Ui_SignalEdit
 from ...lib.forms import FormWidget
 
 
-class QPreviewDialogs(QtWidgets.QDialog):
+class QPreviewDialog(QtWidgets.QDialog, Ui_ApodEdit):
     finished = QtCore.pyqtSignal(str, tuple)
 
     def __init__(self, parent=None):
         super().__init__(parent=parent)
 
-        self.data = []
-        self.graphs = []
-
-        self.mode = ''
-
-    def setRange(self, xlim: list, ylim: list, logmode: list[bool]):
-        self.graphicsView.getPlotItem().setLogMode(x=logmode[0], y=logmode[1])
-        if logmode[0]:
-            xlim = [np.log10(x) for x in xlim]
-        if logmode[1]:
-            ylim = [np.log10(y) for y in ylim]
-
-        self.graphicsView.setRange(xRange=xlim, yRange=ylim, padding=0, disableAutoRange=True)
-
-    def add_data(self, x, y):
-        self.data.append((x, y))
-        real_plt = PlotItem(x=x, y=y.real, pen=mkPen('b'), )
-        imag_plt = PlotItem(x=x, y=y.imag, pen=mkPen('r'))
-        self.graphs.append((real_plt, imag_plt))
-        self.graphicsView.addItem(real_plt)
-        self.graphicsView.addItem(imag_plt)
-
-    def done(self, val):
-        self.cleanup()
-        super().done(val)
-
-    def close(self):
-        self.cleanup()
-        super().close()
-
-    def accept(self):
-        self.finished.emit(self.mode, self.get_value())
-        super().accept()
-
-    def get_value(self):
-        raise NotImplementedError
-
-    def cleanup(self):
-        self.blockSignals(True)
-
-        for line in self.graphs:
-            for g in line:
-                self.graphicsView.removeItem(g)
-                del g
-
-        self.graphicsView.clear()
-
-        self.data = []
-        self.graphs = []
-
-        self.blockSignals(False)
-
-
-class QPhasedialog(QPreviewDialogs, Ui_SignalEdit):
-    def __init__(self, parent=None):
-        super().__init__(parent=parent)
         self.setupUi(self)
 
-        self.mode = 'ph'
+        self.data = []
+        self.graphs = []
+        self._tmp_data_bl = []
+        self._tmp_data_zf = []
+        self._tmp_data_ls = []
+        self._tmp_data_ap = []
+        self._tmp_data_ph = []
 
         self.pvt_line = LogInfiniteLine(pos=0, movable=True)
-        self.graphicsView.addItem(self.pvt_line)
+        self.freq_graph.addItem(self.pvt_line)
         self.pvt_line.sigPositionChanged.connect(self.move_line)
 
-    @QtCore.pyqtSlot(float, name='on_ph1slider_valueChanged')
-    @QtCore.pyqtSlot(float, name='on_ph0slider_valueChanged')
-    def _temp_phase(self, *args):
-        ph0, ph1, pvt = self.get_value()
-        self.pvt_line.setValue(pvt)
+        self.ls_lineedit.hide()
 
-        for i, (x, y) in enumerate(self.data):
-            phasecorr = np.exp(-1j * (ph0 + ph1*(x-pvt)/np.max(x))*np.pi/180.)
-            _y = y * phasecorr
-
-            self.graphs[i][0].setData(x=x, y=_y.real)
-            self.graphs[i][1].setData(x=x, y=_y.imag)
-
-    def get_value(self):
-        return float(self.ph0slider.text()), float(self.ph1slider.text()), float(self.pivot_lineedit.text())
-
-    def move_line(self, evt):
-        self.pivot_lineedit.setText(f'{evt.value():.5g}')
-
-
-class QApodDialog(QPreviewDialogs, Ui_ApodEdit):
-    def __init__(self, parent=None):
-        super().__init__(parent=parent)
-        self.setupUi(self)
-
-        self._limits = (-inf, inf), -inf
-
-        self.apods = []
         self.apods = find_models(apodization)
 
         self.apodcombobox.blockSignals(True)
@@ -122,72 +46,262 @@ class QApodDialog(QPreviewDialogs, Ui_ApodEdit):
         self.apodcombobox.blockSignals(False)
 
         self.apod_graph = PlotItem(x=[], y=[])
-        self.graphicsView.addItem(self.apod_graph)
+        self.time_graph.addItem(self.apod_graph)
 
-        self.mode = 'ap'
+        for g in [self.freq_graph, self.time_graph]:
+            pl = g.getPlotItem()
+            pl.hideButtons()
+            pl.setMenuEnabled(False)
+
+        self._all_time = None
+        self._all_freq = None
 
         self.change_apodization(0)
 
-    def add_data(self, x, y):
-        real_plt = PlotItem(x=x, y=y.real, pen=mkPen('b'))
-        # imag_plt = (x=x, y=y.imag, pen=pg.mkPen('r'))
-        self.graphicsView.addItem(real_plt)
-        # self.graphicsView.addItem(imag_plt)
+        self.shift_box.clicked.connect(self._update_shift)
+        self.ls_spinbox.valueChanged.connect(self._update_shift)
+        self.ls_lineedit.setValidator(QtGui.QDoubleValidator())
+        self.ls_lineedit.textChanged.connect(self._update_shift)
 
+        self.zerofill_box.clicked.connect(self._update_zf)
+        self.zf_spinbox.valueChanged.connect(self._update_zf)
+
+        self.apod_box.clicked.connect(self._update_apod)
+
+        self.phase_box.clicked.connect(self._update_phase)
+        self.ph0_spinbox.valueChanged.connect(self._update_phase)
+        self.ph1_spinbox.valueChanged.connect(self._update_phase)
+        self.pivot_lineedit.setValidator(QtGui.QDoubleValidator())
+        self.pivot_lineedit.textChanged.connect(self._update_phase)
+        self.pivot_lineedit.textEdited.connect(lambda x: self.pvt_line.setValue(float(x)))
+
+    def add_data(self: QPreviewDialog, data: FID | Spectrum) -> bool:
+
+        if isinstance(data, FID):
+            if self._all_freq:
+                msg = QtWidgets.QMessageBox.warning(self, 'Mixed types',
+                                                    'Timesignals and spectra cannot be edited at the same time.')
+                return False
+            else:
+                self._all_time = True
+                self._all_freq = False
+
+        elif isinstance(data, Spectrum):
+            if self._all_time:
+                msg = QtWidgets.QMessageBox.warning(self, 'Mixed types',
+                                                    'Timesignals and spectra cannot be edited at the same time.')
+                return False
+            else:
+                self._all_time = False
+                self._all_freq = True
+
+        fid = data.copy()
+        spec = self._temp_fft_time(fid.x, fid.y, self.baseline_box.isChecked())
+
+        x_len = data.x.size
+        self.zf_spinbox.setMaximum(min(2**17//x_len, 3))
+
+        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'))
+        self.time_graph.addItem(imag_plt)
+        self.time_graph.addItem(real_plt)
+
+        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.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._tmp_data_ph.append((data.x, data.y, spec[0], spec[1]))
+
+        self.graphs.append((real_plt, imag_plt, real_plt_fft, imag_plt_fft))
+
+        return True
+
+    @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_time(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_time(x, y, self.baseline_box.isChecked())
+
+        self._update_plots()
+
+    def _update_plots(self):
+        for i, (x, y, xf, yf) in enumerate(self._tmp_data_ph):
+            self.graphs[i][0].setData(x=x, y=y.real)
+            self.graphs[i][1].setData(x=x, y=y.imag)
+
+            self.graphs[i][2].setData(x=xf, y=yf.real)
+            self.graphs[i][3].setData(x=xf, y=yf.imag)
+
+    @staticmethod
+    def _temp_baseline_time(y):
+        y -= y[int(-0.12 * y.size):].mean()
+
+    @staticmethod
+    def _temp_baseline_freq(y):
+        region = int(0.12 * y.size)
+        y -= np.mean([y[-region:], y[:region]])
+
+    @staticmethod
+    def _temp_phase(x: np.ndarray, y: np.ndarray, ph0: float, ph1: float, pvt: float) -> np.ndarray:
+        phase_correction = np.exp(-1j * (ph0 + ph1 * (x - pvt) / x.max()) * pi / 180.)
+        _y = y * phase_correction
+
+        return _y
+
+    @staticmethod
+    def _temp_zerofill(x: np.ndarray, y: np.ndarray, num_padding: int) -> tuple[np.ndarray, np.ndarray]:
+        length = x.size
+        factor = 2**num_padding
+
+        _y = np.r_[y, np.zeros((factor-1) * length)]
+
+        _temp_x = np.arange(1,  (factor-1) * length+1) * (x[1]-x[0]) + np.max(x)
+        _x = np.r_[x, _temp_x]
+
+        return _x, _y
+
+    @staticmethod
+    def _temp_leftshift(dx: np.ndarray, y: np.ndarray, points: float | int, is_time: bool) -> np.ndarray:
+        if is_time:
+            points = int(points//dx)
+        _y = np.roll(y, -points)
+        _y[-points-1:] = 0
+
+        return _y
+
+    @staticmethod
+    def _temp_fft_time(x: np.ndarray, y: np.ndarray, baseline: bool = False) -> tuple[np.ndarray, np.ndarray]:
         y_fft = fftshift(fft(y))
         x_fft = fftshift(fftfreq(len(x), d=x[1]-x[0]))
-        real_plt_fft = PlotItem(x=x_fft, y=y_fft.real, pen=mkPen('b'))
-        # imag_plt_fft = pg.PlotDataItem(x=x_fft, y=y_fft.imag, pen=pg.mkPen('b'))
-        self.graphicsView_2.addItem(real_plt_fft)
-        # self.graphicsView_2.addItem(imag_plt_fft)
 
-        self.graphs.append((real_plt, real_plt_fft))
-        self.data.append((x, y, x_fft))
+        if baseline:
+            QPreviewDialog._temp_baseline_freq(y_fft)
 
-        xlimits = (max(x.min(), self._limits[0][0]), min(x.max(), self._limits[0][1]))
-        ylimit = max(self._limits[1], y.real.max())
-        self._limits = xlimits, ylimit
+        return x_fft, y_fft
+
+    @staticmethod
+    def _temp_fft_freq(x: np.ndarray, y: np.ndarray, _=None):
+        return x, y
+
+    def move_line(self, evt):
+        self.pivot_lineedit.setText(f'{evt.value():.5g}')
 
     @QtCore.pyqtSlot(int, name='on_apodcombobox_currentIndexChanged')
-    def change_apodization(self, index):
+    def change_apodization(self, index: int) -> None:
         # delete old widgets
         self.eqn_label.setText(convert(self.apods[index].equation))
         while self.widget_layout.count():
             item = self.widget_layout.takeAt(0)
+            if isinstance(item, FormWidget):
+                item.disconnect()
+
             try:
                 item.widget().deleteLater()
             except AttributeError:
                 pass
 
         # set up parameter widgets for new model
-        for k, v in enumerate(self.apods[index]().params):
-            widgt = FormWidget(name=v)
-            widgt.valueChanged.connect(self._temp_apod)
-            self.widget_layout.addWidget(widgt)
+        for k, v in enumerate(self.apods[index].params):
+            widget = FormWidget(name=v)
+            widget.value = 1
+            widget.valueChanged.connect(self._update_apod)
+            self.widget_layout.addWidget(widget)
 
         self.widget_layout.addStretch()
-        self._temp_apod()
-
-    def _temp_apod(self):
-        apodmodel = self.apods[self.apodcombobox.currentIndex()]
-        p = self._get_parameter()
-
-        if self.data:
-            for i, (x, y, x_fft) in enumerate(self.data):
-                y2 = apodmodel.apod(x, *p)
-                _y = y2 * y
-                self.graphs[i][0].setData(x=x, y=_y.real)
-                # self.graphs[i][1].setData(y=_y.imag)
-                y_fft = fftshift(fft(_y))
-                self.graphs[i][1].setData(x=x_fft, y=y_fft.real)
-                # self.graphs[i][3].setData(y=y_fft.imag)
-
-        _x_apod = linspace(self._limits[0][0], self._limits[0][1])
-        try:
-            _y_apod = apodmodel.apod(_x_apod, *p)
-            self.apod_graph.setData(x=_x_apod, y=self._limits[1]*_y_apod)
-        except IndexError:
-            pass
+        self._update_apod()
 
     def _get_parameter(self):
         p = []
@@ -201,8 +315,113 @@ class QApodDialog(QPreviewDialogs, Ui_ApodEdit):
 
         return p
 
-    def get_value(self):
-        apodmodel = self.apods[self.apodcombobox.currentIndex()]
-        p = self._get_parameter()
+    @QtCore.pyqtSlot(int, name='on_ls_combobox_currentIndexChanged')
+    def change_ls(self, idx: int) -> None:
+        self.ls_lineedit.setVisible(bool(idx))
+        self.ls_spinbox.setVisible(not bool(idx))
+
+    @QtCore.pyqtSlot(bool, name='on_ft_checkbox_stateChanged')
+    def change_ft(self, state: bool):
+        self.ph1_spinbox.setEnabled(state)
+        self.pivot_lineedit.setEnabled(state)
+
+    def cleanup(self):
+        self.blockSignals(True)
+
+        for line in self.graphs:
+            for g in line:
+                self.time_graph.removeItem(g)
+                self.freq_graph.removeItem(g)
+                del g
+
+        self.time_graph.clear()
+        self.freq_graph.clear()
+
+        self._tmp_data_ap = []
+        self._tmp_data_bl = []
+        self._tmp_data_ls = []
+        self._tmp_data_ph = []
+        self._tmp_data_zf = []
+
+        self.data = []
+        self.graphs = []
+        self.freq_graph.removeItem(self.pvt_line)
+        self.time_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)
+
+        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)
+
+    @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)
+
+
+        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
+
+        self.freq_graph.setVisible(self._all_time)
+        if self._all_freq:
+            self.time_graph.addItem(self.pvt_line)
+        else:
+            self.freq_graph.addItem(self.pvt_line)
+
 
-        return p, apodmodel

src/gui_qt/data/valueeditwidget.py

@@ -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, *_):
@@ -259,10 +267,7 @@ class ValueModel(QtCore.QAbstractTableModel):
         row = idx.row()
         if role in [QtCore.Qt.DisplayRole, QtCore.Qt.EditRole]:
             val = self._data[row][idx.column()]
-            if isinstance(val, complex):
-                return f'{val.real:.8g}{val.imag:+.8g}j'
-            else:
-                return f'{val:.8g}'
+            return self.as_string(val)
 
         elif role == QtCore.Qt.BackgroundRole:
             pal = QtGui.QGuiApplication.palette()
@@ -295,11 +300,16 @@ class ValueModel(QtCore.QAbstractTableModel):
 
         if value:
             if role == QtCore.Qt.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])
@@ -368,3 +378,10 @@ 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:.8g}{value.imag:+.8g}j'
+        else:
+            return f'{value:.8g}'

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.Checked)
+            item.setData(QtCore.Qt.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.Unchecked:
+                continue
+
+            key = item.data(QtCore.Qt.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.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.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.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.Unchecked:
+                continue
+
+            key = item.data(QtCore.Qt.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.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.Unchecked:
+                continue
+
+            key = item.data(QtCore.Qt.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.Unchecked:
+                    continue
+
+                key = item.data(QtCore.Qt.UserRole)
+                data, _ = self._dsc[key]
+                try:
+                    tg_value = self._tg_value[key][tg_type][0]
+                    if isnan(tg_value):
+                        continue
+                except KeyError:
+                    continue
+                    
+                m.append([tg_value, data.value])
+
+            if len(m) > 1:
+                data, fit = tau_hodge(*array(m).T)
+                data.name = f'{data.name} ({tg_type.capitalize()})'
+                plot.setData(data.x, data.y)
+                fitplots[0].setData(fit.x, fit.y)
+                fitplots[1].setData(fit.x_data, fit.y_data)
+
+                self._hodge[tg_type] = (plot, data, fitplots, fit)
+
+    @QtCore.pyqtSlot(name='on_export_hodge_button_clicked')
+    def export_hodge(self):
+        ret_dic = {}
+
+        for cb in (self.onset_check, self.mid_check, self.end_check, self.inflection_check, self.fictive_check):
+            if cb.isChecked():
+                item = cb.text().lower()
+                data = self._hodge.get(item)
+                if data[1] is not None:
+                    ret_dic[item] = data[1]
+
+        ret_dic['graph'] = '' if self.hodge_graph_check.isChecked() else self.hodge_graph_combo.currentData()
+
+        self.newData.emit(ret_dic, 'hodge')
+
+    def close(self) -> bool:
+        self.clear()
+        return super().close()

src/gui_qt/fit/fit_forms.py

@@ -5,51 +5,48 @@ 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()
+    replace_single_value = QtCore.pyqtSignal(object)
 
     def __init__(self, label: str = 'Fitparameter', parent=None, fixed: bool = False):
         super().__init__(parent)
         self.setupUi(self)
 
-        self.parametername.setText(label + ' ')
+        self.name = label
+
+        self.parametername.setText(convert(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.parameter_line.setMaximumWidth(160)
+        self.lineEdit.setMaximumWidth(100)
+        self.lineEdit_2.setMaximumWidth(100)
 
-        self.label_3.setText(f'< {label} <')
+        self.label_3.setText(f'< {convert(label)} <')
 
         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.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')
+        self.menu = QtWidgets.QMenu(self)
 
     def set_parameter_string(self, p: str):
         self.parameter_line.setText(p)
@@ -69,123 +66,67 @@ class FitModelWidget(QtWidgets.QWidget, Ui_FitParameter):
 
     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}'
+        ptext = f'{p:.4g}'
 
-            self.set_parameter_string(ptext)
+        self.set_parameter_string(ptext)
 
-            if bds is not None:
-                self.set_bounds(*bds)
+        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 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)
+        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
+        try:
+            p = float(self.parameter_line.text().replace(',', '.'))
+        except ValueError:
+            p = self.parameter_line.text().replace(',', '.')
 
         if self.checkBox.isChecked():
-            try:
-                lb = float(self.lineEdit.text().replace(',', '.'))
-            except ValueError:
-                lb = None
+            lb_text = self.lineEdit.text()
+            lb = None
+            if lb_text:
+                try:
+                    lb = float(lb_text.replace(',', '.'))
+                except ValueError:
+                    lb = lb_text
 
-            try:
-                rb = float(self.lineEdit_2.text().replace(',', '.'))
-            except ValueError:
-                rb = None
+            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(), self.is_linked
+        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)
 
-    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
+    def update_parameter(self):
+        new_value = self.parameter_line.text()
+        if not new_value:
+            self.parameter_line.setText('1')
 
         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()
+            float(new_value)
+            is_text = False
+        except ValueError:
+            is_text = True
+            self.global_checkbox.setCheckState(False)
 
-        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()
+        self.set_fixed(is_text)
 
 
 class QSaveModelDialog(QtWidgets.QDialog, Ui_SaveDialog):
@@ -280,8 +221,17 @@ class FitModelTree(QtWidgets.QTreeWidget):
         idx = item.data(0, self.counterRole)
         self.itemRemoved.emit(idx)
 
-    def add_function(self, idx: int, cnt: int, op: int, name: str, color: QtGui.QColor | str | tuple,
-                     parent: QtWidgets.QTreeWidgetItem = None, children: list = None, active: bool = True, **kwargs):
+    def add_function(self,
+                     idx: int,
+                     cnt: int,
+                     op: int,
+                     name: str,
+                     color: QtGui.QColor | str | tuple,
+                     parent: QtWidgets.QTreeWidgetItem = None,
+                     children: list = None,
+                     active: bool = True,
+                     param_names: list[str] = None,
+                     **kwargs):
         """
         Add function to tree and dictionary of functions.
         """
@@ -296,6 +246,10 @@ class FitModelTree(QtWidgets.QTreeWidget):
         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]))
@@ -365,7 +319,7 @@ class FitModelTree(QtWidgets.QTreeWidget):
             return funcs
 
 
-class FitTableWidget(QtWidgets.QTableWidget):
+class FitTableWidget(TableWidget):
     def __init__(self, parent=None):
         super().__init__(parent=parent)
 

src/gui_qt/fit/fit_parameter.py

@@ -1,5 +1,8 @@
 from __future__ import annotations
 
+from typing import Optional
+
+from nmreval.fit.parameter import Parameter
 from nmreval.utils.text import convert
 
 from ..Qt import QtWidgets, QtCore, QtGui
@@ -62,8 +65,7 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         self.glob_values = [1] * len(func.params)
 
         for k, v in enumerate(func.params):
-            name = convert(v)
-            widgt = FitModelWidget(label=name, parent=self.scrollwidget)
+            widgt = FitModelWidget(label=v, parent=self.scrollwidget)
             widgt.parameter_pos = k
             widgt.func_idx = idx
             try:
@@ -78,11 +80,12 @@ 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)
@@ -114,20 +117,22 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         self.scrollwidget.layout().addStretch(1)
         self.scrollwidget2.layout().addStretch(1)
 
-    def set_links(self, parameter):
-        for w in self.global_parameter:
-            if isinstance(w, FitModelWidget):
-                w.add_links(parameter)
+    # def set_links(self, parameter):
+    #     for w in self.global_parameter:
+    #         if isinstance(w, FitModelWidget):
+    #             w.add_links(parameter)
 
     @QtCore.pyqtSlot(str)
     def change_global_parameter(self, value: str, idx: int = None):
         if idx is None:
             idx = self.global_parameter.index(self.sender())
 
-        self.glob_values[idx] = float(value)
+        # self.glob_values[idx] = float(value)
+        self.glob_values[idx] = value
         if self.data_values[self.comboBox.currentData()][idx] is None:
             self.data_parameter[idx].blockSignals(True)
-            self.data_parameter[idx].value = float(value)
+            # self.data_parameter[idx].value = float(value)
+            self.data_parameter[idx].value = value
             self.data_parameter[idx].blockSignals(False)
 
     @QtCore.pyqtSlot(str, object)
@@ -148,6 +153,13 @@ 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 +175,7 @@ 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.Unchecked)
         self.data_parameter[idx].setEnabled(enable)
 
     def select_next_preview(self, direction):
@@ -181,6 +193,11 @@ 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 +208,50 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
         if sid not in self.data_values:
             self.data_values[sid] = [None] * len(self.data_parameter)
 
-    def get_parameter(self, use_func=None):
+    def get_parameter(self, use_func=None) -> tuple[dict, list]:
         bds = []
         is_global = []
         is_fixed = []
-        globs = []
-        is_linked = []
+        param_general = []
 
         for g in self.global_parameter:
             if isinstance(g, FitModelWidget):
-                p_i, bds_i, fixed_i, global_i, link_i = g.get_parameter()
+                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 (p_i is None) or is_global[i]:
-                        p.append(globs[i])
-                        if is_global[i]:
-                            if i not in global_p['idx']:
-                                global_p['p'].append(globs[i])
-                                global_p['idx'].append(i)
-                                global_p['var'].append(is_fixed[i])
-                                global_p['ub'].append(ub[i])
-                                global_p['lb'].append(lb[i])
+                        # set has no oen value
+                        p.append(param_general[i].copy())
                     else:
-                        p.append(p_i)
+                        lb, ub = bds[i]
+                        try:
+                            if not ((lb < p_i < ub) or (not is_fixed[i])):
+                                raise ValueError(f'Parameter {g.name} is outside bounds ({lb}, {ub})')
+                        except TypeError:
+                            pass
 
-                    try:
-                        if p[i] > ub[i]:
-                            raise ValueError(f'Parameter {g.name} is outside bounds ({lb[i]}, {ub[i]})')
-                    except TypeError:
-                        pass
-
-                    try:
-                        if p[i] < lb[i]:
-                            raise ValueError(f'Parameter {g.name} is outside bounds ({lb[i]}, {ub[i]})')
-                    except TypeError:
-                        pass
+                        # create Parameter
+                        p.append(
+                            Parameter(name=g.name, value=p_i, lb=lb, ub=ub, var=is_fixed[i])
+                        )
 
                 else:
                     if p_i is None:
@@ -260,20 +263,28 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
 
             data_parameter[sid] = (p, kw_p)
 
-        return data_parameter, lb, ub, is_fixed, global_p, is_linked
+        global_parameter = []
+        for param, global_flag in zip(param_general, is_global):
+            if global_flag:
+                param.is_global = True
+                global_parameter.append(param)
+            else:
+                global_parameter.append(None)
+
+        return data_parameter, global_parameter
 
     def set_parameter(self, set_id: str | None, parameter: list[float]) -> int:
-        param_len = len(list(filter(lambda g: not isinstance(g, SelectionWidget), self.global_parameter)))
-
+        num_parameter = list(filter(lambda g: not isinstance(g, SelectionWidget), self.global_parameter))
+        param_len = len(num_parameter)
         if set_id is None:
-            for val, g in zip(parameter, self.global_parameter):
-                if isinstance(g, SelectionWidget):
-                    continue
+            for i, g in enumerate(num_parameter):
+                val = parameter[i]
                 g.set_parameter(val)
+                self.glob_values[i] = val
 
         else:
             new_param = self.data_values[set_id]
-            min_len = min(param_len, len(new_param), len(new_param))
+            min_len = min(param_len, len(new_param))
             for i in range(min_len):
                 new_param[i] = parameter[i]
 
@@ -291,10 +302,12 @@ class ParameterSingleWidget(QtWidgets.QWidget):
 
         self._init_ui()
 
-        self._name = name
+        self.name = name
         self.label.setText(convert(name))
+        self.label.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())
 
@@ -309,10 +322,12 @@ class ParameterSingleWidget(QtWidgets.QWidget):
         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 +341,11 @@ 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}')
+
+    def show_as_local_parameter(self, is_local: bool):
+        if is_local:
+            self.label.setStyleSheet('font-weight: bold;')
+        else:
+            self.label.setStyleSheet('')

src/gui_qt/fit/fitfunction.py

@@ -8,10 +8,11 @@ from nmreval.lib.importer import find_models
 from nmreval.lib.colors import BaseColor, Tab10
 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)
@@ -127,7 +128,7 @@ 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 +141,7 @@ 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]

src/gui_qt/fit/fitwindow.py

@@ -4,16 +4,19 @@ from functools import reduce
 from itertools import count, cycle
 from operator import add
 from string import ascii_letters
-from typing import Dict, List, Tuple
 
 import numpy as np
 from pyqtgraph import mkPen
 
 from nmreval.fit._meta import MultiModel, ModelFactory
+from nmreval.fit.data import Data
+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
@@ -50,7 +53,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
         self._func_list = {}
         self._complex = {}
 
-        self.connected_figure = ''
+        self.connected_figure = None
 
         self.model_frame.hide()
         self.preview_button.hide()
@@ -78,16 +81,11 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
         w.deleteLater()
         del self.param_widgets[idx]
 
-        if len(self.functionwidget) == 0:
+        self._current_function = None
+        if len(self.param_widgets) == 0:
             # empty model
             self.newmodel_button.setEnabled(False)
             self.deletemodel_button.setEnabled(False)
-            self._current_function = None
-
-        else:
-            f_tree = self.functionwidget.functree
-            func_idx = f_tree.currentItem().data(0, f_tree.counterRole)
-            self._current_function = self.functionwidget.functions[func_idx]
 
     @QtCore.pyqtSlot(int)
     def show_function_parameter(self, function_id: int, function_idx: int = None):
@@ -121,7 +119,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
 
         # collect parameter names etc. to allow linkage
         self._func_list[self._current_model] = self.functionwidget.get_parameter_list()
-        dialog.set_links(self._func_list)
+        # dialog.set_links(self._func_list)
 
         # show same tab (general parameter/Data parameter)
         tab_idx = 0
@@ -144,11 +142,18 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
         self._complex[self._current_model] = self.functionwidget.get_complex_state()
         self._func_list[self._current_model] = self.functionwidget.get_parameter_list()
 
-    def load(self, ids: List[str]):
+    def load(self, ids: list[str]):
         """
         Add name and id of dataset to list.
         """
         self.data_table.load(ids)
+
+        # deselect all fit sets
+        for i in range(self.data_table.rowCount()):
+            data_id = self.data_table.item(i, 0).data(QtCore.Qt.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.Unchecked)
+
         if self.models:
             for m in self.models.keys():
                 self.data_table.add_model(m)
@@ -216,56 +221,50 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
             self.model_frame.hide()
 
     def _prepare(self, model: list, function_use: list = None,
-                 parameter: dict = None, add_idx: bool = False, cnt: int = 0) -> Tuple[dict, int]:
+                 parameter: dict = None, add_idx: bool = False, cnt: int = 0) -> tuple[dict, int]:
+
         if parameter is None:
-            parameter = {'parameter': {}, 'lb': (), 'ub': (), 'var': [],
-                         'glob': {'idx': [], 'p': [], 'var': [], 'lb': [], 'ub': []},
-                         'links': [], 'color': []}
+            parameter = {
+                'data_parameter': {},
+                'global_parameter': [],
+                'links': [],
+                'color': [],
+            }
 
         for i, f in enumerate(model):
             if not f['active']:
                 continue
 
             try:
-                p, lb, ub, var, glob, links = self.param_widgets[f['cnt']].get_parameter(function_use)
+                p, glob = self.param_widgets[f['cnt']].get_parameter(function_use)
             except ValueError as e:
                 _ = QtWidgets.QMessageBox().warning(self, 'Invalid value', str(e),
                                                     QtWidgets.QMessageBox.Ok)
                 return {}, -1
 
-            p_len = len(parameter['lb'])
-
-            parameter['lb'] += lb
-            parameter['ub'] += ub
-            parameter['var'] += var
-            parameter['links'] += links
-            parameter['color'] += [f['color']]
+            parameter['color'].append(f['color'])
+            parameter['global_parameter'].extend(glob)
 
+            cnt = f['cnt']
             for p_k, v_k in p.items():
                 if add_idx:
                     kw_k = {f'{k}_{cnt}': v for k, v in v_k[1].items()}
                 else:
                     kw_k = v_k[1]
 
-                if p_k in parameter['parameter']:
-                    params, kw = parameter['parameter'][p_k]
+                if p_k in parameter['data_parameter']:
+                    params, kw = parameter['data_parameter'][p_k]
                     params += v_k[0]
                     kw.update(kw_k)
                 else:
-                    parameter['parameter'][p_k] = (v_k[0], kw_k)
-
-            for g_k, g_v in glob.items():
-                if g_k != 'idx':
-                    parameter['glob'][g_k] += g_v
-                else:
-                    parameter['glob']['idx'] += [idx_i + p_len for idx_i in g_v]
+                    parameter['data_parameter'][p_k] = (v_k[0], kw_k)
 
             if add_idx:
                 cnt += 1
 
             if f['children']:
                 # recurse for children
-                child_parameter, cnt = self._prepare(f['children'], parameter=parameter, add_idx=add_idx, cnt=cnt)
+                _, cnt = self._prepare(f['children'], parameter=parameter, add_idx=add_idx, cnt=cnt)
 
         return parameter, cnt
 
@@ -276,30 +275,43 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
         data = self.data_table.collect_data(default=self.default_combobox.currentData())
 
         func_dict = {}
-        for k, mod in self.models.items():
-            func, order, param_len = ModelFactory.create_from_list(mod)
+        for model_name, model_parameter in self.models.items():
+            func, order, param_len = ModelFactory.create_from_list(model_parameter)
 
             if func is None:
                 continue
 
-            if k in data:
-                parameter, _ = self._prepare(mod, function_use=data[k], add_idx=isinstance(func, MultiModel))
+            func = Model(func)
+
+            if model_name in data:
+                parameter, _ = self._prepare(model_parameter, function_use=data[model_name], add_idx=isinstance(func, MultiModel))
+
                 if parameter is None:
                     return
 
+                for (data_parameter, _) in parameter['data_parameter'].values():
+                    for pname, param in zip(func.params, data_parameter):
+                        param.name = pname
+
+                if self._complex[model_name] is not None:
+                    for p_k, p_v in parameter['data_parameter'].items():
+                        p_v[1].update({'complex_mode': self._complex[model_name]})
+                        parameter['data_parameter'][p_k] = p_v[0], p_v[1]
+
+                for pname, param_value in zip(func.params, parameter['global_parameter']):
+                    if param_value is not None:
+                        param_value.name = pname
+                        func.set_global_parameter(param_value)
+
                 parameter['func'] = func
                 parameter['order'] = order
                 parameter['len'] = param_len
-                parameter['complex'] = self._complex[k]
-                if self._complex[k] is not None:
-                    for p_k, p_v in parameter['parameter'].items():
-                        p_v[1].update({'complex_mode': self._complex[k]})
-                        parameter['parameter'][p_k] = p_v[0], p_v[1]
+                parameter['complex'] = self._complex[model_name]
 
-                func_dict[k] = parameter
+                func_dict[model_name] = parameter
 
         replaceable = []
-        for k, v in func_dict.items():
+        for model_name, v in func_dict.items():
             for i, link_i in enumerate(v['links']):
                 if link_i is None:
                     continue
@@ -330,7 +342,7 @@ 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():
@@ -408,31 +420,37 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
     def make_previews(self, x, models_parameters: dict):
         self.preview_lines = []
 
+        # needed to create namespace
+        param_dict = Parameters()
+
+        cnt = 0
+        for model in models_parameters.values():
+            f = model['func']
+            for parameter_list in model['data_parameter'].values():
+                for i, p_value in enumerate(parameter_list[0]):
+                    p_value.name = f.params[i]
+                    param_dict.add_parameter(f'a{cnt}', p_value)
+                    cnt += 1
+
         for k, model in models_parameters.items():
             f = model['func']
             is_complex = self._complex[k]
 
-            parameters = model['parameter']
+            parameters = model['data_parameter']
             color = model['color']
 
-            seen_parameter = []
-
             for p, kwargs in parameters.values():
-                if (p, kwargs) in seen_parameter:
-                    # plot only previews with different parameter
-                    continue
-
-                seen_parameter.append((p, kwargs))
+                p_value = [pp.value for pp in p]
 
                 if is_complex is not None:
-                    y = f.func(x, *p, complex_mode=is_complex, **kwargs)
+                    y = f.func(x, *p_value, complex_mode=is_complex, **kwargs)
                     if np.iscomplexobj(y):
                         self.preview_lines.append(PlotItem(x=x, y=y.real, pen=mkPen(width=3)))
                         self.preview_lines.append(PlotItem(x=x, y=y.imag, pen=mkPen(width=3)))
                     else:
                         self.preview_lines.append(PlotItem(x=x, y=y, pen=mkPen(width=3)))
                 else:
-                    y = f.func(x, *p, **kwargs)
+                    y = f.func(x, *p_value, **kwargs)
                     self.preview_lines.append(PlotItem(x=x, y=y, pen=mkPen(width=3)))
 
                 if isinstance(f, MultiModel):
@@ -440,7 +458,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
                     if is_complex is not None:
                         sub_kwargs.update({'complex_mode': is_complex})
 
-                    for i, s in enumerate(f.subs(x, *p, **sub_kwargs)):
+                    for i, s in enumerate(f.subs(x, *p_value, **sub_kwargs)):
                         pen_i = mkPen(QtGui.QColor.fromRgbF(*color[i]))
                         if np.iscomplexobj(s):
                             self.preview_lines.append(PlotItem(x=x, y=s.real, pen=pen_i))
@@ -448,15 +466,17 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
                         else:
                             self.preview_lines.append(PlotItem(x=x, y=s, pen=pen_i))
 
+        param_dict.clear()
+
         return self.preview_lines
 
-    def set_parameter(self, parameter: Dict[str, FitResult]):
+    def set_parameter(self, parameter: dict[str, FitResult]):
         # which data uses which model
         data = self.data_table.collect_data(default=self.default_combobox.currentData())
 
-        glob_fit_parameter = []
-
         for fitted_model, fitted_data in data.items():
+            glob_fit_parameter = []
+
             for fit_id, fit_curve in parameter.items():
                 if fit_id in fitted_data:
                     fit_parameter = list(fit_curve.parameter.values())
@@ -468,7 +488,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
 
             self.set_parameter_iter(None, mean_parameter, self.models[fitted_model])
 
-    def set_parameter_iter(self, fit_id: str | None, param: List[float], functions: List, cnt: int = 0):
+    def set_parameter_iter(self, fit_id: str | None, param: list[float], functions: list, cnt: int = 0):
         for model_p in functions:
             if model_p['active']:
                 cnt += self.param_widgets[model_p['cnt']].set_parameter(fit_id, param[cnt:])

src/gui_qt/fit/function_creation_dialog.py

@@ -14,7 +14,7 @@ from gui_qt.lib.namespace import QNamespaceWidget
 
 __all__ = ['QUserFitCreator']
 
-validator = QtGui.QRegExpValidator(QtCore.QRegExp('[A-Za-z]\S*'))
+validator = QtGui.QRegExpValidator(QtCore.QRegExp('[_A-Za-z][_A-Za-z0-9]*'))
 pattern = re.compile(r'def func\(.*\):', flags=re.MULTILINE)
 
 
@@ -145,6 +145,7 @@ class QUserFitCreator(QtWidgets.QDialog, Ui_Dialog):
         self.classCreated.emit()
         super().accept()
 
+
 class KwargsWidget(QtWidgets.QWidget):
     Changed = QtCore.pyqtSignal()
 
@@ -209,7 +210,7 @@ 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())
@@ -300,7 +301,7 @@ 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}')
 
@@ -471,7 +472,7 @@ 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
 

src/gui_qt/fit/result.py

@@ -1,8 +1,9 @@
 from math import isnan
 
-from pyqtgraph import mkBrush
+from pyqtgraph import mkBrush, mkPen
 
 from nmreval.utils.text import convert
+from ..lib.graph_items import logTickValues
 
 from ..lib.utils import RdBuCMap
 from ..Qt import QtWidgets, QtGui, QtCore
@@ -11,7 +12,7 @@ from ..lib.pg_objects import PlotItem
 
 
 class QFitResult(QtWidgets.QDialog, Ui_Dialog):
-    closed = QtCore.pyqtSignal(dict, list, str, bool, dict)
+    closed = QtCore.pyqtSignal(dict, list, str, bool, bool, list)
     redoFit = QtCore.pyqtSignal(dict)
 
     def __init__(self, results: list, management, parent=None):
@@ -20,71 +21,89 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
 
         self._management = management
 
-        self._prevs = {}
-        self._models = {}
+        self.maxx_line.setValidator(QtGui.QDoubleValidator())
+        self.minx_line.setValidator(QtGui.QDoubleValidator())
+        self.numx_line.setValidator(QtGui.QIntValidator())
+        self.extrapolate_box.stateChanged.connect(lambda x: self.maxx_line.setEnabled(x))
+        self.extrapolate_box.stateChanged.connect(lambda x: self.minx_line.setEnabled(x))
+        self.extrapolate_box.stateChanged.connect(lambda x: self.numx_line.setEnabled(x))
 
-        for (res, parts) in results:
-            idx = res.idx
-            data_k = management.data[idx]
+        self._previous_fits = {}
+        self._opts = []
+        self._results = {}
+        self.graph_opts = {}
+        self.last_idx = None
 
-            if res.name not in self._models:
-                self._models[res.name] = []
+        self.fit_plot = self.graphicsView.addPlot(row=1, col=0, title='Fit')
+        self.resid_plot = self.graphicsView.addPlot(row=0, col=0, title='Residual')
 
-            self._models[res.name].append(idx)
+        for orient in ['top', 'bottom', 'left', 'right']:
+            self.fit_plot.getAxis(orient).logTickValues = logTickValues
+            self.resid_plot.getAxis(orient).logTickValues = logTickValues
 
-            self._prevs[idx] = []
-            for fit in data_k.get_fits():
-                self._prevs[idx].append((fit.name, fit.statistics, fit.nobs-fit.nvar))
+        self.graphicsView.ci.layout.setRowStretchFactor(0, 1)
+        self.graphicsView.ci.layout.setRowStretchFactor(1, 2)
 
-        self._results = {res.idx: res for (res, _) in results}
-        self._parts = {res.idx: parts for (res, parts) in results}
-        self._opts = [(False, False) for _ in range(len(self._results))]
-
-        self.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.resid_plot.addItem(self.resid_graph)
+        self.resid_plot.addItem(self.resid_graph_imag)
 
-        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_plot.addItem(self.data_graph)
+        self.fit_plot.addItem(self.data_graph_imag)
 
         self.fit_graph = PlotItem(x=[], y=[])
         self.fit_graph_imag = PlotItem(x=[], y=[])
-        self.fitplot.addItem(self.fit_graph)
-        self.fitplot.addItem(self.fit_graph_imag)
+        self.fit_plot.addItem(self.fit_graph)
+        self.fit_plot.addItem(self.fit_graph_imag)
 
         self.cmap = RdBuCMap(vmin=-1, vmax=1)
 
-        self.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)
+        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.set_results(results)
+
+    def __call__(self, results: list):
+        self._previous_fits = {}
+        self.sets_comboBox.blockSignals(True)
+        self.sets_comboBox.clear()
+        self.sets_comboBox.blockSignals(False)
+        self._results = {}
+        self._opts = {}
+
+        self.set_results(results)
+
+    def set_results(self, results: list):
+        self.sets_comboBox.blockSignals(True)
+        for res in results:
+            idx = res.idx
+            data_k = self._management.data[idx]
+
+            self._previous_fits[idx] = []
+            for fit in data_k.get_fits():
+                self._previous_fits[idx].append((fit.name, fit.statistics, fit.nobs - fit.nvar))
+
+            self.sets_comboBox.addItem(data_k.name, userData=idx)
+        self.sets_comboBox.blockSignals(False)
+
+        self._results = {res.idx: res for res in results}
+        self._opts = [(False, False) for _ in range(len(self._results))]
+
+        self.set_parameter(0)
 
     def add_graphs(self, graphs: list):
         self.graph_comboBox.clear()
@@ -93,56 +112,40 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
 
     @QtCore.pyqtSlot(int, name='on_sets_comboBox_currentIndexChanged')
     def set_parameter(self, idx: int):
-        model_name = self.sets_comboBox.itemText(idx)
-        sets = self._models[model_name]
-        self.param_tableWidget.setColumnCount(len(sets))
+        set_id = self.sets_comboBox.itemData(idx, QtCore.Qt.UserRole)
 
-        r = self._results[sets[0]]
-        self.param_tableWidget.setRowCount(len(r.parameter))
+        res = self._results[set_id]
+        self.param_tableWidget.setRowCount(len(res.parameter))
+        for j, (pkey, pvalue) in enumerate(res.parameter.items()):
+            name = pkey
+            p_header = QtWidgets.QTableWidgetItem(convert(name, 'tex', 'str', brackets=True))
+            self.param_tableWidget.setVerticalHeaderItem(j, p_header)
 
-        for i, pval in enumerate(r.parameter.values()):
-            name = pval.full_name
-            p_header = QtWidgets.QTableWidgetItem(convert(name, 'tex', 'html', brackets=False))
-            self.param_tableWidget.setVerticalHeaderItem(i, p_header)
+            item_text = f'{pvalue.value:.4g}'
+            if pvalue.error is not None:
+                item_text += f' \u00b1 {pvalue.error:.4g}'
+                self.param_tableWidget.setItem(2*j+1, 0, QtWidgets.QTableWidgetItem('-'))
+            else:
+                self.param_tableWidget.setItem(2*j+1, 0, QtWidgets.QTableWidgetItem())
+            item = QtWidgets.QTableWidgetItem(item_text)
+            self.param_tableWidget.setItem(j, 0, item)
 
-        for i, set_id in enumerate(sets):
-            data_i = self._management[set_id]
-            header_item = QtWidgets.QTableWidgetItem(data_i.name)
-            header_item.setData(QtCore.Qt.UserRole, set_id)
-            self.param_tableWidget.setHorizontalHeaderItem(i, header_item)
-
-            res = self._results[set_id]
-            for j, pvalue in enumerate(res.parameter.values()):
-                item_text = f'{pvalue.value:.4g}'
-                if pvalue.error is not None:
-                    item_text += f' \u00b1 {pvalue.error:.4g}'
-                    self.param_tableWidget.setItem(2*j+1, i, QtWidgets.QTableWidgetItem('-'))
-                else:
-                    self.param_tableWidget.setItem(2*j+1, i, QtWidgets.QTableWidgetItem())
-                item = QtWidgets.QTableWidgetItem(item_text)
-                self.param_tableWidget.setItem(j, i, item)
-
-        self.param_tableWidget.resizeColumnsToContents()
-        self.param_tableWidget.selectColumn(0)
-        self.show_results(None, idx=0)
+        self.param_tableWidget.resizeColumnToContents(0)
+        self.show_results(idx)
 
     @QtCore.pyqtSlot(int, name='on_reject_fit_checkBox_stateChanged')
     @QtCore.pyqtSlot(int, name='on_del_prev_checkBox_stateChanged')
     def change_opts(self, _):
-        idx = self.param_tableWidget.currentIndex().column()
+        idx = self.sets_comboBox.currentIndex()
 
         self._opts[idx] = (self.reject_fit_checkBox.checkState() == QtCore.Qt.Checked,
                            self.del_prev_checkBox.checkState() == QtCore.Qt.Checked)
 
-    def show_results(self, item, idx=None):
-        if item is not None:
-            idx = self.param_tableWidget.indexFromItem(item).column()
-
-        set_id = self.param_tableWidget.horizontalHeaderItem(idx).data(QtCore.Qt.UserRole)
+    def show_results(self, idx):
+        set_id = self.sets_comboBox.itemData(idx, QtCore.Qt.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)
@@ -151,9 +154,22 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
         self.del_prev_checkBox.blockSignals(False)
 
     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)
@@ -161,6 +177,13 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
             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 i, f in enumerate(sub_funcs):
+                item = PlotItem(x=f.x, y=f.y.real, pen=mkPen({'color': i, 'style': 2}))
+                self.fit_plot.addItem(item)
+                item = PlotItem(x=f.x, y=f.y.imag, pen=mkPen({'color': i, '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=[])
@@ -169,8 +192,27 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
             self.fit_graph.setData(x=res.x, y=res.y)
             self.fit_graph_imag.setData(x=[], y=[])
 
-        self.fitplot.setLogMode(x=res.islog)
-        self.residplot.setLogMode(x=res.islog)
+            for i, f in enumerate(sub_funcs):
+                item = PlotItem(x=f.x, y=f.y, pen=mkPen({'color': i, 'style': 2}))
+                self.fit_plot.addItem(item)
+
+        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)
 
     def set_correlation(self, idx: str):
         while self.corr_tableWidget.rowCount():
@@ -201,7 +243,7 @@ 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}')
@@ -209,7 +251,7 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
         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)
@@ -223,7 +265,7 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
 
             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:
@@ -243,7 +285,7 @@ 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)
@@ -273,12 +315,78 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
 
             plot_fits = self.curve_checkbox.isChecked()
 
-            if self.partial_checkBox.checkState() == QtCore.Qt.Checked:
-                self.closed.emit(self._results, self._opts, graph, plot_fits, self._parts)
-            else:
-                self.closed.emit(self._results, self._opts, graph, plot_fits, {})
+            parts = self.partial_checkBox.checkState() == QtCore.Qt.Checked
 
-            self.accept()
+            extrapolate = [None, None, None]
+            error = []
+            if self.extrapolate_box.isChecked():
+                try:
+                    extrapolate[0] = float(self.minx_line.text())
+                except (TypeError, ValueError):
+                    error.append('Start value is missing')
+                try:
+                    extrapolate[1] = float(self.maxx_line.text())
+                except (TypeError, ValueError):
+                    error.append('End value is missing')
+                try:
+                    extrapolate[2] = int(self.numx_line.text())
+                except (TypeError, ValueError):
+                    error.append('Number of points is missing')
+
+            if error:
+                msg = QtWidgets.QMessageBox.warning(self, 'Error', 'Extrapolation failed because:\n' + '\n'.join(error))
+                return
+            else:
+                self.closed.emit(self._results, self._opts, graph, plot_fits, parts, extrapolate)
+                self.accept()
 
         else:
             self.reject()
+
+
+class FitExtension(QtWidgets.QDialog):
+    def __init__(self, parent=None):
+        super().__init__(parent=parent)
+        gridLayout = QtWidgets.QGridLayout(self)
+
+        self.label = QtWidgets.QLabel('Minimum value')
+        gridLayout.addWidget(self.label, 0, 0, 1, 1)
+
+        self.min_line = QtWidgets.QLineEdit()
+        self.min_line.setValidator(QtGui.QDoubleValidator())
+        gridLayout.addWidget(self.min_line, 0, 1, 1, 1)
+
+        self.label_2 = QtWidgets.QLabel('Maximum value')
+        gridLayout.addWidget(self.label_2, 1, 0, 1, 1)
+
+        self.max_line = QtWidgets.QLineEdit()
+        self.max_line.setValidator(QtGui.QDoubleValidator())
+        gridLayout.addWidget(self.max_line, 1, 1, 1, 1)
+
+        self.label_3 = QtWidgets.QLabel('Number of pts.')
+        gridLayout.addWidget(self.label_3, 2, 0, 1, 1)
+
+        self.num_pts = QtWidgets.QLineEdit()
+        self.num_pts.setValidator(QtGui.QIntValidator())
+        gridLayout.addWidget(self.num_pts, 2, 1, 1, 1)
+
+        self.buttonBox = QtWidgets.QDialogButtonBox()
+        self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
+        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel | QtWidgets.QDialogButtonBox.Ok)
+        gridLayout.addWidget(self.buttonBox, 3, 0, 1, 2)
+
+        self.setLayout(gridLayout)
+
+        self.buttonBox.accepted.connect(self.accept)
+        self.buttonBox.rejected.connect(self.reject)
+
+    @property
+    def values(self):
+        try:
+            xmin = float(self.min_line.text())
+            xmax = float(self.max_line.text())
+            nums = int(self.num_pts.text())
+        except TypeError:
+            return None
+
+        return xmin, xmax, nums

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 +26,7 @@ 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)
 
     counter = itertools.count()
 
@@ -43,7 +45,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         self.id = str(uuid.uuid4())
 
         self.sets = []
-        self.active = []
+        self._active = []
 
         self.real_plots = {}
         self.imag_plots = {}
@@ -53,6 +55,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         self._external_items = []
         self.closable = True
 
+        self._block = False
+
         self.log = [False, False]
 
         self.scene = self.plotItem.scene()
@@ -71,6 +75,8 @@ 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)
+
     def _init_gui(self):
         self.setWindowTitle('Graph ' + str(next(QGraphWindow.counter)))
 
@@ -110,11 +116,11 @@ 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 +143,43 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         r = self.plotItem.getViewBox().viewRange()
         for i in [0, 1]:
             if self.log[i]:
-                r[i] = tuple([10**x for x in r[i]])
+                tmp = [np.nan, np.nan]
+                for j, x in enumerate(r[i]):
+                    try:
+                        tmp[j] = 10**min(x, 199)
+                    except OverflowError:
+                        pass
+                r[i] = tuple(tmp)
             else:
                 r[i] = tuple(r[i])
 
         return tuple(r)
 
+    @property
+    def active(self) -> list:
+        return [set_id for set_id in self.sets if set_id in self._active]
+
+    @active.setter
+    def active(self, value: list):
+        self._active = value
+
+    def block(self, state: bool):
+        self._block = state
+
+        if not self._block:
+            self.graphic.enableAutoRange()
+            self._update_zorder()
+            self.show_legend()
+        else:
+            self.graphic.disableAutoRange()
+
     def add(self, name: str | list, plots: list):
         if isinstance(name, str):
             name = [name]
             plots = [plots]
-
+        toplevel = len(self.sets)
+        self.listWidget.blockSignals(True)
         for (real_plot, imag_plot, err_plot), n in zip(plots, name):
-            toplevel = len(self.sets)
             self.sets.append(n)
 
             if real_plot:
@@ -169,7 +199,16 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             list_item.setCheckState(QtCore.Qt.Checked)
             self.listWidget.addItem(list_item)
 
-        self.show_item(name)
+            toplevel += 1
+        self.listWidget.blockSignals(False)
+
+        if len(name) < 200:
+            self.show_item(name)
+        else:
+            QtWidgets.QMessageBox.warning(self, 'Display disabled',
+                                          'If more than 200 sets are added at once, they are not displayed to avoid major performance issues.\n'
+                                          'The checkmark in the data tree is invalid.\n'
+                                          'Please display them manually in smaller batches, thank you!')
 
     def remove(self, name: str | list):
         if isinstance(name, str):
@@ -181,8 +220,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             for plot in [self.real_plots, self.imag_plots, self.error_plots]:
                 self.graphic.removeItem(plot[n])
 
-            if n in self.active:
-                self.active.remove(n)
+            if n in self._active:
+                self._active.remove(n)
 
         # remove from label list
         self.listWidget.blockSignals(True)
@@ -194,8 +233,9 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
 
         self.listWidget.blockSignals(False)
 
-        self._update_zorder()
-        self.show_legend()
+        if not self._block:
+            self._update_zorder()
+            self.show_legend()
 
     def move_sets(self, sets: list, position: int):
         move_plots = []
@@ -225,8 +265,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             return
 
         for a in idlist:
-            if a not in self.active:
-                self.active.append(a)
+            if a not in self._active:
+                self._active.append(a)
 
             for (bttn, plot_dic) in [
                 (self.real_button, self.real_plots),
@@ -245,8 +285,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             return
 
         for r in idlist:
-            if r in self.active:
-                self.active.remove(r)
+            if r in self._active:
+                self._active.remove(r)
 
             for plt in [self.real_plots, self.imag_plots, self.error_plots]:
                 item = plt[r]
@@ -268,7 +308,7 @@ 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 +325,12 @@ 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 +394,7 @@ 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()
@@ -402,6 +442,9 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
     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:
@@ -418,6 +461,7 @@ 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()
 
@@ -460,9 +504,9 @@ 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)
@@ -494,6 +538,9 @@ 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()):
@@ -520,16 +567,14 @@ 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:
@@ -608,7 +653,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             try:
                 item_dic = plot_item.get_data_opts()
             except Exception as e:
-                print(f'{item} could not exported because {e.args}')
+                logger.exception(f'{item} could not exported because {e.args}')
                 continue
 
             if len(item) == 2:
@@ -622,7 +667,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             try:
                 dic['items'].append(item.get_data_opts())
             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 +690,7 @@ 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,
         }
 
         in_legend = []
@@ -708,7 +753,7 @@ 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 +770,7 @@ 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 +781,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
         if y is not None:
             self.plotItem.setLabel('left', y, **{'font-size': '10pt', 'color': self._fgcolor.name()})
 
-    @QtCore.pyqtSlot(bool, name='on_bwbutton_toggled')
     def change_background(self, _):
         temp = self._fgcolor, self._bgcolor
         self.set_color(foreground=self._prev_colors[0], background=self._prev_colors[1])
         self._prev_colors = temp
+

src/gui_qt/io/asciireader.py

@@ -1,4 +1,9 @@
+from __future__ import annotations
+
+import re
+
 from nmreval.io.asciireader import AsciiReader
+from nmreval.utils import NUMBER_RE
 
 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)
@@ -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
@@ -52,6 +62,7 @@ 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)
@@ -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)
@@ -98,22 +111,26 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
 
     @QtCore.pyqtSlot(int, name='on_preview_spinBox_valueChanged')
     def show_preview(self, line_no: int):
-        preview, width = self.reader.make_preview(line_no)
+        preview, width, comments = self.reader.make_preview(line_no)
         self.ascii_table.setRowCount(min(line_no, len(preview)))
-        self.ascii_table.setColumnCount(width)
+        self.ascii_table.setColumnCount(width + 1)
 
         for i, line in enumerate(preview):
+            comment_line = comments[i]
             for j, field in enumerate(line):
                 it = QtWidgets.QTableWidgetItem(field)
                 self.ascii_table.setItem(i, j, it)
 
+            it = QtWidgets.QTableWidgetItem(comment_line)
+            self.ascii_table.setItem(i, len(line), it)
+
         self.ascii_table.resizeColumnsToContents()
 
     @QtCore.pyqtSlot(int, name='on_column_checkBox_stateChanged')
     @QtCore.pyqtSlot(int, name='on_line_spinBox_valueChanged')
     def set_column_names(self, _):
         self.ascii_table.setHorizontalHeaderLabels(map(str, range(1, self.ascii_table.columnCount() + 1)))
-        if self.column_checkBox.isChecked():
+        if self.column_checkBox.isChecked() and self.line_spinBox.isEnabled():
             header_line = self.reader.header[self.line_spinBox.value()-1]
             self.ascii_table.setHorizontalHeaderLabels(header_line.split())
 
@@ -134,7 +151,7 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
                 staggered_range = 0
         except ValueError:
             _ = QtWidgets.QMessageBox.information(self, 'No delays',
-                                                    'Delays cannot be calculated: Not enough or wrong arguments.')
+                                                  'Delays cannot be calculated: Not enough or wrong arguments.')
             return
 
         self.reader.calc_delays(start, stop, num_delays, log=self.log_checkBox.isChecked(),
@@ -165,10 +182,13 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
 
     def apply(self):
         # default row for x is the first row, it will be superseded if an integer number is given.
-        try:
-            x = int(self.x_lineedit.text())-1
-            print(x)
-        except ValueError:
+        x = self.x_lineedit.text()
+        if x:
+            try:
+                x = int(x)-1
+            except ValueError:
+                pass
+        else:
             x = None
 
         try:
@@ -194,12 +214,17 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
             col_header = [col_header[i] for i in range(len(col_header)) if i in y]
 
         try:
-            ret_dic = self.reader.export(x=x, y=y, yerr=y_err,
-                                         mode=self.buttonGroup.checkedButton().text(),
-                                         col_names=col_header)
+            ret_dic = self.reader.export(
+                x=x,
+                y=y,
+                yerr=y_err,
+                mode=self.buttonGroup.checkedButton().text(),
+                col_names=col_header,
+                num_value=self.get_numerical_value(),
+            )
             self.data_read.emit(ret_dic)
 
-        except Exception as e:
+        except ImportError as e:
             _ = QtWidgets.QMessageBox.information(self, 'Reading failed',
                                                   f'Import data failed with {e.args}')
 
@@ -211,5 +236,45 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
 
     @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
+
+        try:
+            pattern = re.compile(pattern)
+            self.regex_input.setStyleSheet('color: rgb(0, 0, 0)')
+            self._matches = [m for m in pattern.finditer(str(self.reader.fname.stem))]
+        except re.error:
+            self._matches = []
+
+        if self._matches:
+            self.re_match_index.blockSignals(True)
+            self.re_match_index.setMaximum(len(self._matches))
+            self.re_match_index.blockSignals(False)
+        else:
+            self.regex_input.setStyleSheet('color: rgb(255, 0, 0)')
+
+        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):
+        val = 0
+        if self.re_button.isChecked() and self._matches:
+            m = self._matches[self.re_match_index.value()-1]
+            val = float(NUMBER_RE.search(m.group()).group().replace('p', '.'))
+        elif self.custom_button.isChecked():
+            val = float(self.custom_input.text())
+
+        return val

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
@@ -83,7 +83,7 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
 
             if opts[0] == 'i':
                 item.setFlags(QtCore.Qt.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.setText(f'{opts[2]:.2f} K to {opts[3]:.2f} K with {opts[1]} K/min')
@@ -97,7 +97,7 @@ 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))
+            self.empty_label.setText('~/' + str(self.empty.fname.relative_to(Path.home())))
 
             self.update_plots()
 
@@ -158,20 +158,28 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
             self.sample_idx = None
             self.clear_plots()
 
-    def get_data(self, ):
+    def get_data(self):
         if self.sample_idx is None:
             return
 
         rate = self.current_run[0]
-        slope_type = {self.none_radioButton: None,
-                      self.isotherm_radioButton: 'iso',
-                      self.slope_radioButton: 'curve'}[self.buttonGroup.checkedButton()]
+        slope_type = {
+            self.none_radioButton: None,
+            self.isotherm_radioButton: 'iso',
+            self.slope_radioButton: 'curve',
+        }[self.buttonGroup.checkedButton()]
+
+        limit = None
+        if slope_type == 'curve':
+            try:
+                limit = float(self.limit1_lineedit.text())*60, float(self.limit2_lineedit.text())*60
+            except ValueError:
+                limit = None
 
         try:
-            raw_sample, drift_value, sample_data, empty_data, slope = self.calibrator.get_data(self.sample_idx,
-                                                                                               slope=slope_type)
+            raw_sample, drift_value, sample_data, empty_data, slope = self.calibrator.get_data(self.sample_idx, slope=slope_type, limits=limit)
         except ValueError as e:
-            _msg = QtWidgets.QMessageBox.warning(self, 'No rate found', e.args[0])
+            _msg = QtWidgets.QMessageBox.warning(self, f'Data collection with error', e.args[0])
             return
 
         self.calibrator.ref_list = []
@@ -194,8 +202,14 @@ 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])
@@ -236,10 +250,11 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
             return
 
         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} ({mode})')
 
         if filesave:
             new_val.savetxt(self.fname.with_name(f'{self.fname.stem} {rate}K-min {mode}.dat'.replace(' ', '_')))
+            close_after = False
         else:
             self.data_read.emit([new_val])
 
@@ -250,7 +265,7 @@ 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

@@ -55,9 +55,9 @@ class GraceExporter:
                     break
 
             if c_num == -1:
-                c_num = max(colors.keys())
-                colors[c_num + 1] = (f'color{c_num + 1}', sc)
-                new_colors.append((c_num + 1, f'color{c_num + 1}', sc))
+                c_num = max(colors.keys())+1
+                colors[c_num] = (f'color{c_num}', sc)
+                new_colors.append((c_num, f'color{c_num}', sc))
 
             new_s.set_symbol(**{'symbol': item['symbol'].value, 'size': item['symbolsize'] / 10., 'color': c_num,
                                 'fill color': c_num, 'fill pattern': 1})

src/gui_qt/io/fcbatchreader.py

@@ -1,3 +1,5 @@
+from __future__ import annotations
+
 import pathlib
 
 from nmreval.io.fcbatchreader import FCReader
@@ -31,6 +33,10 @@ class QFCReader(QtWidgets.QDialog, Ui_FCEval_dialog):
 
         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)
@@ -43,17 +49,17 @@ class QFCReader(QtWidgets.QDialog, Ui_FCEval_dialog):
             infiles, _ = QtWidgets.QFileDialog.getOpenFileNames(caption='Select HDF files',
                                                                 directory=str(self.path),
                                                                 filter='HDF files (*.h5)')
-            if infiles:
-                self.listWidget.addItems(infiles)
-                self.label.setText(str(pathlib.Path(infiles[-1]).parent))
+
         else:
             infiles = QtWidgets.QFileDialog.getExistingDirectory(caption='Select input directory',
                                                                  directory=str(self.path),
                                                                  options=QtWidgets.QFileDialog.ShowDirsOnly)
+            infiles = [infiles] if infiles else infiles
 
-            if infiles:
-                self.listWidget.addItem(infiles)
-                self.label.setText(str(pathlib.Path(infiles).parent))
+        if infiles:
+            self.listWidget.addItems(infiles)
+            self.path = pathlib.Path(infiles[-1]).parent
+            self.label.setText(str(self.path))
 
     @QtCore.pyqtSlot(name='on_savebutton_clicked')
     def save_path(self):
@@ -72,7 +78,7 @@ 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():

src/gui_qt/io/gracereader.py

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

src/gui_qt/lib/__init__.py

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

src/gui_qt/lib/codeeditor.py

@@ -237,7 +237,7 @@ class CodeEditor(QtWidgets.QPlainTextEdit):
             if block.isVisible() and (bottom >= evt.rect().top()):
                 number = str(block_number + 1)
                 painter.setPen(QtCore.Qt.black)
-                painter.drawText(0, top, self.current_linenumber.width() - 3, height,
+                painter.drawText(0, int(top), self.current_linenumber.width() - 3, height,
                                  QtCore.Qt.AlignRight, number)
 
             block = block.next()

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/mdiarea.py

@@ -0,0 +1,49 @@
+from __future__ import annotations
+
+from ..Qt import QtWidgets, QtCore
+
+from nmreval.lib.logger import logger
+from ..graphs.graphwindow import QGraphWindow
+
+
+class MdiAreaTile(QtWidgets.QMdiArea):
+    def __init__(self, parent=None):
+        super().__init__(parent=parent)
+
+    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

src/gui_qt/lib/namespace.py

@@ -21,36 +21,53 @@ class Namespace:
         self.top_levels = {}
 
         if basic:
-            self.add_namespace({'x': (None, 'x values'), 'y': (None, 'x values'), 'y_err': (None, 'y error values'),
-                                'fit': (None, 'dictionary of fit parameter', 'fit["PIKA"]'), 'np': (np, 'numpy module')},
-                               parents=('Basic', 'General'))
+            self.add_namespace(
+                {'x': (None, 'x values'),
+                 'y': (None, 'x values'),
+                 'y_err': (None, 'y error values'),
+                 'fit': (None, 'dictionary of fit parameter', 'fit["PIKA"]'),
+                 'np': (np, 'numpy module'),
+                 },
+                parents=('Basic', 'General'),
+            )
 
-            self.add_namespace({'sin': (np.sin, 'Sine', 'sin(PIKA)'), 'cos': (np.cos, 'Cosine', 'cos(PIKA)'),
-                                'tan': (np.tan, 'Tangens', 'tan(PIKA)'), 'ln': (np.log, 'Natural Logarithm', 'ln(PIKA)'),
-                                'log': (np.log10, 'Logarithm (base 10)', 'log(PIKA)'),
-                                'exp': (np.exp, 'Exponential', 'exp(PIKA)'), 'sqrt': (np.sqrt, 'Root', 'sqrt(PIKA)'),
-                                'lin_range': (np.linspace, 'N evenly spaced over interval [start, stop]',
-                                              'lin_range(start, stop, N)'),
-                                'log_range': (np.geomspace, 'N evenly spaced (log-scale) over interval [start, stop]',
-                                              'lin_range(start, stop, N)')},
-                               parents=('Basic', 'Functions'))
-            
-            self.add_namespace({'max': (np.max, 'Maximum value', 'max(PIKA)'),
-                                'min': (np.min, 'Minimum value', 'min(PIKA)'),
-                                'argmax': (np.argmax, 'Index of maximum value', 'argmax(PIKA)'),
-                                'argmin': (np.argmax, 'Index of minimum value', 'argmin(PIKA)')},
-                               parents=('Basic', 'Values'))
+            self.add_namespace(
+                {'sin': (np.sin, 'Sine', 'sin(PIKA)'),
+                 'cos': (np.cos, 'Cosine', 'cos(PIKA)'),
+                 'tan': (np.tan, 'Tangens', 'tan(PIKA)'),
+                 'ln': (np.log, 'Natural Logarithm', 'ln(PIKA)'),
+                 'log': (np.log10, 'Logarithm (base 10)', 'log(PIKA)'),
+                 'exp': (np.exp, 'Exponential', 'exp(PIKA)'),
+                 'sqrt': (np.sqrt, 'Root', 'sqrt(PIKA)'),
+                 'lin_range': (np.linspace, 'N evenly spaced over interval [start, stop]', 'lin_range(start, stop, N)'),
+                 'log_range': (np.geomspace, 'N evenly spaced (log-scale) over interval [start, stop]', 'lin_range(start, stop, N)'),
+                 },
+                parents=('Basic', 'Functions'))
+
+            self.add_namespace(
+                {'max': (np.max, 'Maximum value', 'max(PIKA)'),
+                 'min': (np.min, 'Minimum value', 'min(PIKA)'),
+                 'argmax': (np.argmax, 'Index of maximum value', 'argmax(PIKA)'),
+                 'argmin': (np.argmax, 'Index of minimum value', 'argmin(PIKA)'),
+                 },
+                parents=('Basic', 'Values')),
 
         if const:
-            self.add_namespace({'e': (constants.e, 'e / As'), 'eps0': (constants.epsilon0, 'epsilon0 / As/Vm'),
-                                'Eu': (constants.Eu,), 'h': (constants.h, 'h / eVs'),
-                                'hbar': (constants.hbar, 'hbar / eVs'), 'kB': (constants.kB, 'kB / eV/K'),
-                                'mu0': (constants.mu0, 'mu0 / Vs/Am'), 'NA': (constants.NA, 'NA / 1/mol'),
-                                'pi': (constants.pi,), 'R': (constants.R, 'R / eV')},
-                               parents=('Constants', 'Maybe useful'))
+            self.add_namespace(
+                {'e': (constants.e, 'e / As'),
+                 'eps0': (constants.epsilon0, 'epsilon0 / As/Vm'),
+                 'Eu': (constants.Eu,), 'h': (constants.h, 'h / eVs'),
+                 'hbar': (constants.hbar, 'hbar / eVs'), 'kB': (constants.kB, 'kB / eV/K'),
+                 'mu0': (constants.mu0, 'mu0 / Vs/Am'), 'NA': (constants.NA, 'NA / 1/mol'),
+                 'pi': (constants.pi,), 'R': (constants.R, 'R / eV'),
+                 },
+                parents=('Constants', 'Maybe useful'),
+            )
 
-            self.add_namespace({f'gamma["{k}"]': (v, k, f'gamma["{k}"]') for k, v in constants.gamma.items()},
-                               parents=('Constants', 'Magnetogyric ratios (in 1/(sT))'))
+            self.add_namespace(
+                {f'gamma["{k}"]': (v, k, f'gamma["{k}"]') for k, v in constants.gamma.items()},
+                parents=('Constants', 'Magnetogyric ratios (in 1/(sT))')
+            )
 
         if fitfuncs:
             self.make_dict_from_fitmodule(models)
@@ -104,9 +121,18 @@ 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 +144,7 @@ class Namespace:
 
                 gg = ret_dic['g'][int(g_num)]
                 if int(s_num) not in gg.s:
-                    gg.s[int(s_num)] = sets('', '', '', '')
+                    gg.s[int(s_num)] = sets('', '', '', '', {})
 
                 ss = gg.s[int(s_num)]
                 if pos == 'fit':
@@ -130,8 +156,11 @@ class Namespace:
                 else:
                     ret_dic['g'][int(g_num)].s[int(s_num)] = ss._replace(**{pos: v[0]})
 
-            else:
-                ret_dic[k] = v[0]
+                continue
+
+            ret_dic[k] = v[0]
+
+        ret_dic['gamma'] = gamma
 
         return ret_dic
 

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()
@@ -279,7 +280,7 @@ 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 +314,13 @@ 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
@@ -375,7 +375,6 @@ 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 +382,10 @@ 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 +421,15 @@ 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 +472,18 @@ class LegendItemBlock(LegendItem):
     def mouseDragEvent(self, ev):
         if ev.button() == QtCore.Qt.LeftButton:
             ev.accept()
+
             dpos = ev.pos() - ev.lastPos()
+
+            upper_left = self.pos()
+            lower_right = self.pos()
+            lower_right.setX(lower_right.x() + self.width())
+            lower_right.setY(lower_right.y() + self.height())
+
             vb_rect = self.parentItem().rect()
-            pos = self.pos()
-            # upper left corner and a point a little more to the bottom right must be inside
-            if vb_rect.contains(pos+dpos) and vb_rect.contains(pos+dpos+QtCore.QPointF(20., 20.)):
-                self.autoAnchor(pos + dpos)
+
+            # upper left and lower right corner must be inside viewbox
+            if vb_rect.contains(upper_left + dpos) and vb_rect.contains(lower_right + dpos):
+                self.autoAnchor(upper_left + dpos)
             else:
-                self.autoAnchor(pos)
+                self.autoAnchor(upper_left)

src/gui_qt/lib/randpok.py

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

src/gui_qt/lib/starter.py

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

src/gui_qt/lib/stuff.py

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

src/gui_qt/lib/styles.py

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

src/gui_qt/lib/tables.py

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

src/gui_qt/lib/undos.py

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

src/gui_qt/lib/utils.py

@@ -1,7 +1,7 @@
 from __future__ import annotations
 
-import sys
-from functools import lru_cache
+import os
+import urllib.request
 from os import getenv, stat
 from os.path import exists
 import hashlib
@@ -9,8 +9,7 @@ import subprocess
 from datetime import datetime
 from contextlib import contextmanager
 from pathlib import Path
-
-import requests
+from urllib.error import HTTPError
 from numpy import linspace
 from scipy.interpolate import interp1d
 
@@ -59,13 +58,13 @@ 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)
+    startDownload = QtCore.pyqtSignal(tuple)
 
     def __init__(self, filename: str = None, parent=None):
         super().__init__(parent=parent)
@@ -75,7 +74,6 @@ class UpdateDialog(QtWidgets.QDialog):
             filename = getenv('APPIMAGE')
         self._appfile = filename
 
-        self.success = False
         self.updater = Updater()
 
         self.thread = QtCore.QThread(self)
@@ -116,28 +114,28 @@ class UpdateDialog(QtWidgets.QDialog):
         # 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>'
+        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>Newer version available. Press Ok to download new version, Cancel to ignore.</p>'
+            dialog_bttns = QtWidgets.QDialogButtonBox.Ok | QtWidgets.QDialogButtonBox.Cancel
         else:
-            label_text = f'<p>Date of most recent AppImage: {m_time_zsync.strftime("%d %B %Y %H:%M")}</p>'
+            label_text += '<p>Version may be already up-to-date.</p>'
+            dialog_bttns = QtWidgets.QDialogButtonBox.Close
 
-            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 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 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
+        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)
@@ -145,24 +143,20 @@ class UpdateDialog(QtWidgets.QDialog):
     @QtCore.pyqtSlot()
     def update_appimage(self):
         if self._appfile is None:
-            args = [self.updater.zsync_url]
+            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]
+            args = (self.updater.zsync_url, self._appfile)
 
         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
+    @QtCore.pyqtSlot(int, str)
+    def finish_update(self, retcode: int, file_loc: str):
         if retcode == 0:
-            self.status.setText('Download complete.')
+            self.status.setText(f'Download complete.New AppImage lies in <p><em>{file_loc}</em>.</p>')
         else:
             self.status.setText(f'Download failed :( with return code {retcode}.')
         self.dialog_button.setStandardButtons(QtWidgets.QDialogButtonBox.Close)
@@ -172,76 +166,85 @@ class UpdateDialog(QtWidgets.QDialog):
         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)
+    finished = QtCore.pyqtSignal(int, str)
     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)
+    @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'
 
-            # line  = process.stderr.readline().strip()
+        if new_file.exists():
+            os.rename(new_file, new_file.with_suffix('.AppImage.old'))
 
-            if process.poll() is not None:
-                break
+        try:
+            with urllib.request.urlopen(appimage_location) as response:
+                with new_file.open('wb') as f:
+                    f.write(response.read())
 
-        self.finished.emit(process.returncode)
+            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 = 'mirror.infra.pkm'
-    bucket = 'nmreval'
+    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'http://{Updater.host}/{Updater.bucket}/{Updater.version}.AppImage.zsync'
+        return f'https://{Updater.host}/{Updater.version}.AppImage.zsync'
 
     @staticmethod
-    @lru_cache(3)
     def get_zsync():
-        url_zsync = f'http://{Updater.host}/{Updater.bucket}/{Updater.version}.AppImage.zsync'
+        url_zsync = f'https://{Updater.host}/{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
+            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:
-            pass
+            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':
-                        m_time_zsync = datetime.strptime(str(val, encoding='utf-8'), '%a, %d %b %Y %H:%M:%S %z').astimezone(None)
+                        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':
@@ -265,6 +268,8 @@ class Updater:
         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
 
@@ -273,30 +278,10 @@ class Updater:
         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}')
+        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
-
-
-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/mainwindow.py

@@ -1,7 +1,7 @@
 from __future__ import annotations
 
+import datetime
 import os
-import pathlib
 import re
 from pathlib import Path
 
@@ -9,18 +9,23 @@ from numpy import geomspace, linspace
 from pyqtgraph import ViewBox
 
 from nmreval.configs import *
+from nmreval.lib.logger import logger
+from nmreval.io.sessionwriter import NMRWriter
 
 from .management import UpperManagement
-from ..Qt import QtCore, QtGui, QtPrintSupport, QtWidgets
+from ..Qt import QtGui, QtPrintSupport
 from ..data.shift_graphs import QShift
-from ..data.signaledit import QApodDialog, QBaselineDialog, QPhasedialog
-from ..fit.result import QFitResult
+from ..data.signaledit import QPreviewDialog, QBaselineDialog
+from ..dsc.glass_dialog import TgCalculator
+from ..fit.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.utils import UpdateDialog, Updater
 
 
 class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
@@ -53,6 +58,8 @@ 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
 
@@ -63,7 +70,6 @@ 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()
@@ -73,6 +79,18 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             if Updater.get_update_information(os.getenv('APPIMAGE'))[0]:
                 self.look_for_update()
 
+        self.check_for_backup()
+
+        self.__timer = QtCore.QTimer()
+        self.__backup_path = config_paths() / f'{datetime.datetime.now().strftime("%Y-%m-%d_%H%M%S")}.nmr'
+        self.__timer.start(3*60*1000)  # every three minutes
+        self.__timer.timeout.connect(self._autosave)
+
+        self.fit_timer = QtCore.QTimer()
+        self.fit_timer.setInterval(500)
+        self.fit_timer.timeout.connect(
+            lambda: self.status.setText(f'Fit running... ({self.management.fitter.step} evaluations)'))
+
     def _init_gui(self):
         self.setupUi(self)
         make_action_icons(self)
@@ -103,7 +121,10 @@ 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()
@@ -114,7 +135,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
         self.datawidget.management = self.management
         self.integralwidget.management = self.management
-        self.drawingswidget.graphs = self.management.graphs
+        # self.drawingswidget.graphs = self.management.graphs
 
         self.ac_group = QtWidgets.QActionGroup(self)
         self.ac_group.addAction(self.action_lm_fit)
@@ -139,20 +160,23 @@ 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)
 
         self.t1action.triggered.connect(lambda: self._show_tab('t1_temp'))
-        self.action_edit.triggered.connect(lambda: self._show_tab('signal'))
+        self.action_edit.triggered.connect(self.do_preview)
         self.actionPick_position.triggered.connect(lambda: self._show_tab('pick'))
         self.actionIntegration.triggered.connect(lambda: self._show_tab('integrate'))
         self.action_FitWidget.triggered.connect(lambda: self._show_tab('fit'))
-        self.action_draw_object.triggered.connect(lambda: self._show_tab('drawing'))
 
         self.action_new_set.triggered.connect(self.management.create_empty)
 
+        self.actionDelete_window.triggered.connect(self.management.delete_sets)
+        self.actionCascade_windows.triggered.connect(self.area.cascadeSubWindows)
+        self.actionTile.triggered.connect(self.area.tileSubWindows)
+        self.actionTileHorizontal.triggered.connect(self.area.tileSubWindowsHorizontally)
+        self.actionTileVertical.triggered.connect(self.area.tileSubWindowsVertically)
+
         self.datawidget.keyChanged.connect(self.management.change_keys)
         self.datawidget.tree.deleteItem.connect(self.management.delete_sets)
         self.datawidget.tree.moveItem.connect(self.management.move_sets)
@@ -164,8 +188,10 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.datawidget.startShowProperty.connect(self.management.get_properties)
         self.datawidget.propertyChanged.connect(self.management.update_property)
         self.datawidget.tree.saveFits.connect(self.save_fit_parameter)
+        self.datawidget.tree.extendFits.connect(self.extend_fit)
 
-        self.management.newData.connect(self.show_new_data)
+        self.management.newData[list, str].connect(self.show_new_data)
+        self.management.newData[list, str, bool].connect(self.show_new_data)
         self.management.newGraph.connect(self.new_graph)
         self.management.dataChanged.connect(self.update_data)
         self.management.deleteData.connect(self.delete_data)
@@ -178,7 +204,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.fit_dialog._management = self.management
         self.fit_dialog.preview_emit.connect(self.show_fit_preview)
         self.fit_dialog.fitStartSig.connect(self.start_fit)
-        self.fit_dialog.abortFit.connect(lambda : self.management.stopFit.emit())
+        self.fit_dialog.abortFit.connect(lambda: self.management.stopFit.emit())
 
         self.movedialog.moveData.connect(self.move_sets)
         self.movedialog.copyData.connect(self.management.copy_sets)
@@ -188,7 +214,7 @@ 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)
@@ -216,7 +242,9 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         self.action_norm_area.triggered.connect(lambda: self.management.apply('norm', ('area',)))
         self.action_cut.triggered.connect(lambda: self.management.cut())
 
-        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):
@@ -241,6 +269,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
     @QtCore.pyqtSlot(name='on_actionOpen_FC_triggered')
     def read_fc(self):
         reader = QFCReader(path=self.path, parent=self)
+        reader.add_graphs(self.management.graphs.list())
         reader.data_read.connect(self.management.add_new_data)
         reader.exec()
 
@@ -261,10 +290,11 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             selected_filter = save_dialog.selectedNameFilter()
 
             if savefile is not None:
+                self.path = savefile.parent
                 use_underscore = save_dialog.checkBox.isChecked()
                 self.management.save(savefile, selected_filter, strip_spaces=use_underscore)
 
-                param_outfile = re.sub('[_\s-]?<label>[_\s-]?', '', savefile.stem)
+                param_outfile = re.sub(r'[_\s-]?<label>[_\s-]?', '', savefile.stem)
 
                 bad_character = r'/*<>\|:"'
                 for c in bad_character:
@@ -306,10 +336,15 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         return w.id
 
     @QtCore.pyqtSlot(list, str)
-    def show_new_data(self, sets: list, graph: str):
+    @QtCore.pyqtSlot(list, str, bool)
+    def show_new_data(self, sets: list, graph: str, skip_change: bool = False):
         if len(sets) == 0:
             return
 
+        prev_graph = ''
+        if skip_change:
+            prev_graph = self.management.current_graph
+
         if graph == '':
             graph = self.new_graph()
 
@@ -318,22 +353,21 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         for idd in sets:
             new_item = self.management[idd]
             self.datawidget.blockSignals(True)
-            self.datawidget.add_item(new_item.id, new_item.name, graph)
+            self.datawidget.add_item(new_item.id, new_item.name, new_item.value, graph, update=False)
             self.datawidget.blockSignals(False)
+        self.datawidget.tree.update_indexes()
 
-        if graph == self.fit_dialog.connected_figure:
-            self.fit_dialog.load(self.management.graphs.active(graph))
+        # if graph == self.fit_dialog.connected_figure:
+        #     self.fit_dialog.load(self.management.graphs.active(graph))
+        if skip_change:
+            self.area.setActiveSubWidget(prev_graph)
 
         if self.valuewidget.isVisible():
             self.valuewidget(self.management.graphs.tree())
 
-    @QtCore.pyqtSlot(name='on_actionDelete_window_triggered')
-    def delete_windows(self):
-        self.management.delete_sets()
-
     @QtCore.pyqtSlot(str)
     def remove_graph(self, gid: str):
-        self.datawidget.remove_item(gid)
+        self.datawidget.remove_item([gid])
         val_figure = self.valuewidget.connected_figure
         self.valuewidget.remove_graph()
 
@@ -346,10 +380,15 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
                 if wdgt == self.current_graph_widget:
                     if self.ptsselectwidget.connected_figure == gid:
                         self.ptsselectwidget.connected_figure = None
+                        for line in self.ptsselectwidget.pts_lines:
+                            self.current_graph_widget.remove_external(line)
+
                         self.tabWidget.removeTab(self.tabWidget.indexOf(self.ptsselectwidget))
 
                     if self.t1tauwidget.connected_figure == gid:
                         self.t1tauwidget.connected_figure = None
+                        self.current_graph_widget.add_external(self.t1tauwidget.min_pos)
+                        self.current_graph_widget.add_external(self.t1tauwidget.parabola)
                         self.tabWidget.removeTab(self.tabWidget.indexOf(self.t1tauwidget))
 
                     if self.fit_dialog.connected_figure == gid:
@@ -358,12 +397,14 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
                             self.current_graph_widget.remove_external(item)
 
                     if val_figure == gid:
+                        self.current_graph_widget.remove_external(self.valuewidget.selection_real)
+                        self.current_graph_widget.remove_external(self.valuewidget.selection_imag)
                         self.tabWidget.setCurrentIndex(0)
 
                     self.current_graph_widget.enable_picking(False)
 
                     self.current_graph_widget = None
-                    self.management.current_graph = ''
+                    self.management.current_graph = None
                     self.current_plotitem = None
 
                 wdgt.setParent(None)
@@ -374,7 +415,6 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
                 break
 
-
         if w is not None:
             self.area.removeSubWindow(w)
             w.close()
@@ -387,6 +427,12 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             if self.area.subWindowList():
                 self.area.activateNextSubWindow()
 
+    @QtCore.pyqtSlot()
+    def update_graph_list(self):
+        graph_list = self.management.graphs.list()
+        self.t1tauwidget.set_graphs(graph_list)
+        self.ptsselectwidget.set_graphs(graph_list)
+
     @QtCore.pyqtSlot(str)
     def set_graph(self, key: str):
         w = self.management.graphs[key]
@@ -404,7 +450,7 @@ 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.show()
 
@@ -415,42 +461,36 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
     @QtCore.pyqtSlot(QtWidgets.QMdiSubWindow, name='on_area_subWindowActivated')
     def change_window(self, wd):
         """ Called every time focus moves from or to a subwindow. Returns None if current focus is not on a subwindow"""
-        if wd is not None:
-            if self.current_graph_widget is not None:
-                self.current_graph_widget.closable = True
+        if wd is None:
+            return
 
-                if self.ptsselectwidget.isVisible():
-                    self._select_ptswidget(False, False, False)
+        if self.current_graph_widget is not None:
+            self.current_graph_widget.closable = True
 
-                if self.fit_dialog.isVisible():
-                    self._select_fitwidget(False, False)
-
-            self.current_graph_widget = wd.widget()
-            self.management.current_graph = wd.widget().id
-            self.current_plotitem = self.current_graph_widget.graphic
-
-            self.change_mouse_mode(self.actionMouse_behaviour.isChecked())
-
-            pick = False
-            block = False
             if self.ptsselectwidget.isVisible():
-                pick, block = self._select_ptswidget(True, pick, block)
+                self._select_ptswidget(False, False, False)
+
             if self.fit_dialog.isVisible():
-                block = self._select_fitwidget(True, block)
+                self._select_fitwidget(False, False)
 
-            self._set_pick_block(pick, block)
+        self.current_graph_widget = wd.widget()
+        self.management.current_graph = wd.widget().id
+        self.current_plotitem = self.current_graph_widget.graphic
 
-            self.datawidget.tree.blockSignals(True)
-            self.datawidget.tree.highlight(self.management.current_graph)
-            self.datawidget.tree.blockSignals(False)
+        self.change_mouse_mode(self.actionMouse_behaviour.isChecked())
 
-    @QtCore.pyqtSlot(name='on_actionCascade_windows_triggered')
-    @QtCore.pyqtSlot(name='on_actionTile_triggered')
-    def change_window_size(self):
-        if self.sender() == self.actionCascade_windows:
-            self.area.cascadeSubWindows()
-        elif self.sender() == self.actionTile:
-            self.area.tileSubWindows()
+        pick = False
+        block = False
+        if self.ptsselectwidget.isVisible():
+            pick, block = self._select_ptswidget(True, pick, block)
+        if self.fit_dialog.isVisible():
+            block = self._select_fitwidget(True, block)
+
+        self._set_pick_block(pick, block)
+
+        self.datawidget.tree.blockSignals(True)
+        self.datawidget.tree.highlight(self.management.current_graph)
+        self.datawidget.tree.blockSignals(False)
 
     @QtCore.pyqtSlot(name='on_actionChange_datatypes_triggered')
     def type_change_dialog(self):
@@ -474,7 +514,6 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             'signal': (self.editsignalwidget, 'Signals'),
             'pick': (self.ptsselectwidget, 'Pick points'),
             'fit': (self.fit_dialog, 'Fit'),
-            'drawing': (self.drawingswidget, 'Draw'),
             'integrate': (self.integralwidget, 'Integrate'),
         }[mode]
 
@@ -510,7 +549,6 @@ 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)
@@ -543,8 +581,9 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
                 self.management.graphs[current_graph].add_external(self.valuewidget.selection_imag)
         else:
             if self.valuewidget.connected_figure is not None:
-                self.management.graphs[self.valuewidget.connected_figure].remove_external(self.valuewidget.selection_real)
-                self.management.graphs[self.valuewidget.connected_figure].remove_external(self.valuewidget.selection_imag)
+                conn_fig = self.valuewidget.connected_figure
+                self.management.graphs[conn_fig].remove_external(self.valuewidget.selection_real)
+                self.management.graphs[conn_fig].remove_external(self.valuewidget.selection_imag)
 
     def _select_integralwidget(self, onoff: bool, pick_required: bool, block_window: bool) -> tuple[bool, bool]:
         if self.current_graph_widget is None:
@@ -598,17 +637,10 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
         return pick_required, block_window
 
-    def _select_drawingswidget(self, onoff):
-        if onoff:
-            if self.drawingswidget.graphs is None:
-                self.drawingswidget.graphs = self.management.graphs
-            self.drawingswidget.update_tree()
-        else:
-            self.drawingswidget.clear()
-
     @QtCore.pyqtSlot(str)
     def get_data(self, key: str):
-        self.sender().set_data(self.management[key])
+        if hasattr(self.sender(), 'set_data'):
+            self.sender().set_data(self.management[key])
 
     @QtCore.pyqtSlot(name='on_actionCalculateT1_triggered')
     def show_t1calc_dialog(self):
@@ -682,6 +714,14 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
         self.eval.exec()
 
+    @QtCore.pyqtSlot(name='on_actionBinning_triggered')
+    def open_binning(self):
+        dialog = BinningWindow(self)
+        res = dialog.exec()
+        if res:
+            digits = float(dialog.spinbox.text())
+            self.management.binning(digits)
+
     @QtCore.pyqtSlot(name='on_actionDerivation_triggered')
     # @QtCore.pyqtSlot(name='on_actionIntegration_triggered')
     @QtCore.pyqtSlot(name='on_actionFilon_triggered')
@@ -718,10 +758,11 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
         self.datawidget.set_name(sid, self.management[sid].name)
 
-    @QtCore.pyqtSlot(str)
-    def delete_data(self, sid):
-        if self.valuewidget.shown_set == sid:
-            self.tabWidget.setCurrentIndex(0)
+    @QtCore.pyqtSlot(list)
+    def delete_data(self, sid: list[str]):
+        for key in sid:
+            if self.valuewidget.shown_set == key:
+                self.tabWidget.setCurrentIndex(0)
 
         self.datawidget.remove_item(sid)
 
@@ -743,29 +784,22 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
                 editor.finished.connect(self.management.apply)
                 editor.exec()
 
-    @QtCore.pyqtSlot(str)
-    def do_preview(self, mode):
+    @QtCore.pyqtSlot()
+    def do_preview(self):
+        dialog = QPreviewDialog(self)
 
-        if mode == 'ap':
-            dialog = QApodDialog(parent=self)
-        elif mode == 'ph':
-            dialog = QPhasedialog(parent=self)
-        else:
-            raise ValueError('Unknown preview mode %s' % str(mode))
-
-        dialog.setRange(*self.current_graph_widget.ranges, self.current_graph_widget.log)
+        success = True
 
         for sid in self.current_graph_widget.active:
             data_mode = self.management[sid].mode
-            tobeadded = False
-            if (data_mode == 'fid') or (data_mode == 'spectrum' and mode == 'ph'):
-                tobeadded = True
+            if data_mode in ('fid', 'spectrum'):
+                success = dialog.add_data(self.management[sid].data)
 
-            if tobeadded:
-                dialog.add_data(*self.management.get_data(sid, xy_only=True))
+                if not success:
+                    break
 
-        if dialog.exec() == QtWidgets.QDialog.Accepted:
-            self.management.apply(mode, dialog.get_value())
+        if success and dialog.exec() == QtWidgets.QDialog.Accepted:
+            self.management.edit_signals(dialog.get_value())
 
     @QtCore.pyqtSlot(name='on_actionMove_between_plots_triggered')
     def move_sets_dialog(self):
@@ -816,6 +850,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         except KeyError:
             ret_val = None
 
+        # noinspection PyUnresolvedReferences
         self.sender().receive_data(ret_val)
 
         return ret_val
@@ -831,7 +866,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             self.t1tauwidget.t1min_picked(pos)
 
         elif w == self.integralwidget:
-            region, integral_plot  = self.integralwidget.add(pos)
+            region, integral_plot = self.integralwidget.add(pos)
             self.current_graph_widget.add_external(region)
             self.current_graph_widget.add_external(integral_plot)
 
@@ -875,12 +910,18 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             self.action_odr_fit: 'odr'
         }[self.ac_group.checkedAction()]
 
-        self.fit_dialog.fit_button.setEnabled(False)
-        self.management.start_fit(parameter, links, fit_options)
+        fit_is_ready = self.management.prepare_fit(parameter, links, fit_options)
+        if fit_is_ready:
+            self.management.start_fit()
+            self.fit_dialog.fit_button.setEnabled(False)
+            self.status.setText('Fit running...'.format(self.management.fitter.step))
+            self.fit_timer.start(500)
 
     @QtCore.pyqtSlot(dict, int, bool)
     def show_fit_preview(self, funcs: dict, num: int, show: bool):
-        if self.fit_dialog.connected_figure is None:
+        if not self.fit_dialog.connected_figure:
+            logger.warning(f'Fit dialog is not connected graph: Fit {self.fit_dialog.connected_figure}, '
+                           f'current graph: {self.management.current_graph} ({self.management.current_graph in self.management.graphs})')
             return
 
         g = self.management.graphs[self.fit_dialog.connected_figure]
@@ -900,17 +941,24 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
     @QtCore.pyqtSlot(list)
     def show_fit_results(self, results: list):
         self.fit_dialog.fit_button.setEnabled(True)
+        self.fit_timer.stop()
+        self.status.setText('')
         if results:
-            res_dialog = QFitResult(results, self.management, parent=self)
-            res_dialog.add_graphs(self.management.graphs.list())
-            res_dialog.closed.connect(self.accepts_fit)
-            res_dialog.redoFit.connect(self.management.redo_fits)
-            res_dialog.show()
+            if self.fitresult_dialog is None:
+                self.fitresult_dialog = QFitResult(results, self.management, parent=self)
+                self.fitresult_dialog.add_graphs(self.management.graphs.list())
+                self.fitresult_dialog.closed.connect(self.accepts_fit)
+                self.fitresult_dialog.redoFit.connect(self.management.redo_fits)
+            else:
+                self.fitresult_dialog(results)
+                self.fitresult_dialog.add_graphs(self.management.graphs.list())
+            self.fitresult_dialog.show()
 
-    @QtCore.pyqtSlot(dict, list, str, bool, dict)
-    def accepts_fit(self, res: dict, opts: list, param_graph: str, show_fit: bool, parts: dict) -> None:
+    @QtCore.pyqtSlot(dict, list, str, bool, bool, list)
+    def accepts_fit(self, res: dict, opts: list, param_graph: str,
+                    show_fit: bool, parts: bool, extrapolate: list) -> None:
         self.fit_dialog.set_parameter(res)
-        self.management.make_fits(res, opts, param_graph, show_fit, parts)
+        self.management.make_fits(res, opts, param_graph, show_fit, parts, extrapolate)
 
     @QtCore.pyqtSlot(name='on_actionFunction_editor_triggered')
     def edit_models(self):
@@ -922,6 +970,15 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             self.editor.setWindowModality(QtCore.Qt.ApplicationModal)
         self.editor.show()
 
+    @QtCore.pyqtSlot(list)
+    def extend_fit(self, sets: list):
+        w = FitExtension(self)
+        res = w.exec()
+        if res:
+            p = w.values
+            x = linspace(p[0], p[1], num=p[2])
+            self.management.extend_fits(sets, x)
+
     @QtCore.pyqtSlot(name='on_action_create_fit_function_triggered')
     def open_fitmodel_wizard(self):
         from ..fit.function_creation_dialog import QUserFitCreator
@@ -931,7 +988,6 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
         helper.show()
 
-
     @QtCore.pyqtSlot(name='on_actionShift_triggered')
     def shift_dialog(self):
         s = QShift(self)
@@ -1010,6 +1066,9 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
     def close(self):
         write_state({'History': {'recent path': str(self.path)}})
 
+        # remove backup file when closing
+        self.__backup_path.unlink(missing_ok=True)
+
         super().close()
 
     def read_state(self):
@@ -1033,3 +1092,56 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
         QLog(parent=self).show()
 
+    def _autosave(self):
+        # TODO better separate thread may it takes some time to save
+        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('')
+
+    def check_for_backup(self):
+        backups = []
+        for filename in config_paths().glob('*.nmr'):
+            try:
+                backups.append((filename, datetime.datetime.strptime(filename.stem, "%Y-%m-%d_%H%M%S")))
+            except ValueError:
+                continue
+
+        if backups:
+            backup_by_date = sorted(backups, key=lambda x: x[1])
+            msg = QtWidgets.QMessageBox.information(
+                self, 'Backup found',
+                f'{len(backups)} backup files in directory {backup_by_date[-1][0].parent} found.\n\n'
+                f'Latest backup date: {backup_by_date[-1][1]}\n\n'
+                f'Press Ok to load, Cancel to delete backup, Close to do nothing.',
+                QtWidgets.QMessageBox.Ok | QtWidgets.QMessageBox.Cancel | QtWidgets.QMessageBox.Close
+            )
+
+            if msg == QtWidgets.QMessageBox.Ok:
+                self.management.load_files([str(backup_by_date[-1][0])])
+                backup_by_date[-1][0].unlink()
+            elif msg == QtWidgets.QMessageBox.Cancel:
+                backup_by_date[-1][0].unlink()
+            else:
+                pass
+
+    @QtCore.pyqtSlot(name='on_actionCreate_starter_triggered')
+    def create_starter(self):
+        make_starter(os.getenv('APPIMAGE'))
+
+    @QtCore.pyqtSlot(name='on_actionAbout_triggered')
+    def show_version(self):
+        from nmreval.version import __version__
+        QtWidgets.QMessageBox.about(self, 'Version', f'Build date of AppImage: {__version__}')
+
+    @QtCore.pyqtSlot(name='on_actionTNMH_model_triggered')
+    @QtCore.pyqtSlot(name='on_actionTNMH_triggered')
+    def show_tg_dialog(self):
+        if self._tg_dialog is None:
+            self._tg_dialog = TgCalculator(self.management, parent=self)
+            self._tg_dialog.newData.connect(self.management.addTg)
+        else:
+            self._tg_dialog()
+        self._tg_dialog.show()

src/gui_qt/main/management.py

@@ -4,6 +4,8 @@ import pathlib
 import re
 import uuid
 
+import numpy as np
+
 from nmreval.fit import data as fit_d
 from nmreval.fit.model import Model
 from nmreval.fit.result import FitResult
@@ -16,6 +18,7 @@ from nmreval.math.smooth import smooth
 from nmreval.nmr.relaxation import Relaxation
 
 from ..Qt import QtCore, QtWidgets
+from ..lib import Relations
 from ..lib.undos import *
 from ..data.container import *
 from ..io.filereaders import QFileReader
@@ -55,11 +58,18 @@ class GraphDict(OrderedDict):
     def list(self):
         return [(k, v.title) for k, v in self.items()]
 
-    def active(self, key: str):
-        if key:
-            return [(self._data[i].id, self._data[i].name) for i in self[key]]
-        else:
+    def active(self, key: str, return_val: str = 'both'):
+        if not key:
             return []
+        else:
+            if return_val == 'both':
+                return [(self._data[i].id, self._data[i].name) for i in self[key]]
+            elif return_val == 'id':
+                return [self._data[i].id for i in self[key]]
+            elif return_val == 'name':
+                return [self._data[i].name for i in self[key]]
+            else:
+                raise ValueError(f'return_val got wrong value {return_val!r}')
 
     def current_sets(self, key: str):
         if key:
@@ -72,8 +82,8 @@ class UpperManagement(QtCore.QObject):
     newGraph = QtCore.pyqtSignal()
     restoreGraph = QtCore.pyqtSignal(str)
     deleteGraph = QtCore.pyqtSignal(str)
-    newData = QtCore.pyqtSignal(list, str)
-    deleteData = QtCore.pyqtSignal(str)
+    newData = QtCore.pyqtSignal([list, str], [list, str, bool])
+    deleteData = QtCore.pyqtSignal(list)
     dataChanged = QtCore.pyqtSignal(str)
     fitFinished = QtCore.pyqtSignal(list)
     stopFit = QtCore.pyqtSignal()
@@ -108,7 +118,7 @@ class UpperManagement(QtCore.QObject):
         self.counter = 0
         self.data = OrderedDict()
         self.window = window
-        self.current_graph = ''
+        self.current_graph = None
         self.graphs = GraphDict(self.data)
         self.namespace = None
         self.undostack = QtWidgets.QUndoStack()
@@ -145,6 +155,10 @@ class UpperManagement(QtCore.QObject):
     def active_sets(self):
         return self.graphs.active(self.current_graph)
 
+    @property
+    def active_id(self):
+        return self.graphs.active(self.current_graph, return_val='id')
+
     def get_attributes(self, graph_id: str, attr: str) -> dict[str, Any]:
         return {self.data[i].id: getattr(self.data[i], attr) for i in self.graphs[graph_id].sets}
 
@@ -178,7 +192,10 @@ class UpperManagement(QtCore.QObject):
             graph.active = active
             graph.listWidget.blockSignals(True)
             for i, l in enumerate(g['in_legend']):
-                graph.listWidget.item(i).setCheckState(l)
+                try:
+                    graph.listWidget.item(i).setCheckState(QtCore.Qt.Checked if l else QtCore.Qt.Unchecked)
+                except AttributeError:
+                    pass
             graph.listWidget.blockSignals(False)
 
             #  set unchecked in tree and hide/show in plot
@@ -229,9 +246,17 @@ class UpperManagement(QtCore.QObject):
         for k in plotkeys:
             self.data[k].graph = gid
 
-    @QtCore.pyqtSlot(str)
-    def plot_from_graph(self, key: str):
-        self.graphs[self.data[key].graph].remove(key)
+    @QtCore.pyqtSlot(list)
+    def plot_from_graph(self, key: list[str]):
+        sort_graph = {}
+        for sid in key:
+            v = self.data[sid].graph
+            if v not in sort_graph:
+                sort_graph[v] = []
+            sort_graph[v].append(sid)
+
+        for gid, sets in sort_graph.items():
+            self.graphs[gid].remove(sets)
 
     @QtCore.pyqtSlot(list, str, str)
     def move_sets(self, sets: list, dest: str, src: (str|list), pos: int = -1):
@@ -274,6 +299,7 @@ class UpperManagement(QtCore.QObject):
 
     @QtCore.pyqtSlot(list)
     @QtCore.pyqtSlot(str)
+    @QtCore.pyqtSlot()
     def delete_sets(self, rm_sets: list = None):
         rm_graphs = []
 
@@ -282,13 +308,26 @@ class UpperManagement(QtCore.QObject):
 
         self.undostack.beginMacro('Delete')
 
+        rm_set_by_graph = {}
+
         for k in rm_sets[::-1]:
             if k in self.data:
-                cmd = DeleteCommand(self.data, k, self.newData, self.deleteData)
-                self.undostack.push(cmd)
-            else:
+                parent_graph = self.data[k].graph
+                if parent_graph not in rm_set_by_graph:
+                    rm_set_by_graph[parent_graph] = []
+
+                rm_set_by_graph[parent_graph].append(k)
+
+            elif k in self.graphs:
                 rm_graphs.append(k)
 
+            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, 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)
             self.undostack.push(cmd)
@@ -316,7 +355,7 @@ 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)
@@ -346,12 +385,16 @@ class UpperManagement(QtCore.QObject):
 
     def change_visibility(self, selected: list, deselected: list):
         """Change status of list of ids after status change in datawidget"""
+        for item_list, func in [(selected, 'show_item'), (deselected, 'hide_item')]:
+            grouping = {}
+            for s in item_list:
+                g = self.data[s].graph
+                if g not in grouping:
+                    grouping[g] = []
+                grouping[g].append(s)
 
-        for s in selected:
-            self.graphs[self.data[s].graph].show_item([s])
-
-        for d in deselected:
-            self.graphs[self.data[d].graph].hide_item([d])
+            for k, v in grouping.items():
+                getattr(self.graphs[k], func)(v)
 
     @QtCore.pyqtSlot(str, str)
     def change_keys(self, identifier: str, name: str):
@@ -375,6 +418,13 @@ class UpperManagement(QtCore.QObject):
             self.undostack.push(single_undo)
         self.undostack.endMacro()
 
+    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):
         if self.current_graph:
             xlim, _ = self.graphs[self.current_graph].ranges
@@ -385,68 +435,105 @@ class UpperManagement(QtCore.QObject):
         for d in self.data.values():
             d.mask = np.ones_like(d.mask, dtype=bool)
 
-    def start_fit(self, parameter: dict, links: list, fit_options: dict):
+    def prepare_fit(self, parameter: dict, links: list, fit_options: dict) -> bool:
         if self._fit_active:
-            return
+            return False
 
         self.__fit_options = (parameter, links, fit_options)
 
-        fitter = FitRoutine()
+        self.fitter = FitRoutine()
         models = {}
         fit_limits = fit_options['limits']
         fit_mode = fit_options['fit_mode']
-        we = fit_options['we']
+        we_option = fit_options['we']
 
-        for model_id, model_p in parameter.items():
-            m = Model(model_p['func'])
-            models[model_id] = m
+        self.fitter.fitmethod = fit_mode
 
-            m_complex = model_p['complex']
+        # all-encompassing error catch
+        try:
+            for model_id, model_p in parameter.items():
+                m = model_p['func']
+                models[model_id] = m
 
-            for set_id, set_params in model_p['parameter'].items():
-                data_i = self.data[set_id]
-                if we.lower() == 'deltay':
-                    we = data_i.y_err**2
+                m_complex = model_p['complex']
 
-                if m_complex is None or m_complex == 1:
-                    _y = data_i.y.real
-                elif m_complex == 2 and np.iscomplexobj(data_i.y):
-                    _y = data_i.y.imag
-                else:
-                    _y = data_i.y
+                # 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
+                try:
+                    list_ids = list(self.active_id)
+                    set_order = [self.active_id.index(i) for i in model_p['data_parameter'].keys()]
+                except ValueError as e:
+                    raise Exception('Getting order failed') from e
 
-                _x = data_i.x
+                for pos in set_order:
+                    set_id = list_ids[pos]
 
-                if fit_limits == 'none':
-                    inside = slice(None)
-                elif fit_limits == 'x':
-                    x_lim, _ = self.graphs[self.current_graph].ranges
-                    inside = np.where((_x >= x_lim[0]) & (_x <= x_lim[1]))
-                else:
-                    inside = np.where((_x >= fit_limits[0]) & (_x <= fit_limits[1]))
+                    try:
+                        data_i = self.data[set_id]
+                    except KeyError as e:
+                        raise KeyError(f'{set_id} not found') from e
 
-                if isinstance(we, str):
-                    d = fit_d.Data(_x[inside], _y[inside], we=we, idx=set_id)
-                else:
-                    d = fit_d.Data(_x[inside], _y[inside], we=we[inside], idx=set_id)
+                    try:
+                        set_params = model_p['data_parameter'][set_id]
+                    except KeyError as e:
+                        raise KeyError(f'No parameter found for {set_id}') from e
 
-                d.set_model(m)
-                d.set_parameter(set_params[0], var=model_p['var'],
-                                lb=model_p['lb'], ub=model_p['ub'],
-                                fun_kwargs=set_params[1])
+                    if we_option.lower() == 'deltay':
+                        we = data_i.y_err**2
+                    else:
+                        we = we_option
 
-                fitter.add_data(d)
+                    if m_complex is None or m_complex == 1:
+                        _y = data_i.y.real
+                    elif m_complex == 2 and np.iscomplexobj(data_i.y):
+                        _y = data_i.y.imag
+                    else:
+                        _y = data_i.y
 
-            model_globs = model_p['glob']
-            if model_globs:
-                m.set_global_parameter(**model_p['glob'])
+                    _x = data_i.x
 
-        for links_i in links:
-            fitter.set_link_parameter((models[links_i[0]], links_i[1]),
-                                      (models[links_i[2]], links_i[3]))
+                    if fit_limits == 'none':
+                        inside = slice(None)
+                    elif fit_limits == 'x':
+                        x_lim, _ = self.graphs[self.current_graph].ranges
+                        inside = np.where((_x >= x_lim[0]) & (_x <= x_lim[1]))
+                    else:
+                        inside = np.where((_x >= fit_limits[0]) & (_x <= fit_limits[1]))
 
+                    try:
+                        if isinstance(we, str):
+                            d = fit_d.Data(_x[inside], _y[inside], we=we, idx=set_id)
+                        else:
+                            d = fit_d.Data(_x[inside], _y[inside], we=we[inside], idx=set_id)
+                    except Exception as e:
+                        raise Exception(f'Setting data failed for {set_id}')
+
+                    d.set_model(m)
+                    try:
+                        d.set_parameter(set_params[0], fun_kwargs=set_params[1])
+                    except Exception as e:
+                        raise Exception('Setting parameter failed') from e
+
+                    self.fitter.add_data(d)
+
+            for links_i in links:
+                self.fitter.set_link_parameter((models[links_i[0]], links_i[1]),
+                                               (models[links_i[2]], links_i[3]))
+            return True
+
+        except Exception as e:
+            logger.error('Fit preparation failed', *e.args)
+            QtWidgets.QMessageBox.warning(QtWidgets.QWidget(),
+                                          'Fit prep failed',
+                                          f'Fit preparation failed:\n'
+                                          'Message:\n'
+                                          f'{e.args}:\n')
+            return False
+
+    def start_fit(self):
         with busy_cursor():
-            self.fit_worker = FitWorker(fitter, fit_mode)
+            self.fit_worker = FitWorker(self.fitter)
             self.fit_thread = QtCore.QThread()
             self.fit_worker.moveToThread(self.fit_thread)
 
@@ -462,12 +549,14 @@ class UpperManagement(QtCore.QObject):
 
     @QtCore.pyqtSlot(list, bool)
     def end_fit(self, result: list, success: bool):
-        print('FIT FINISHED')
         if success:
+            logger.info('Successful fit')
             self.fitFinished.emit(result)
         else:
+            e = result[0]
+            logger.exception(e, exc_info=True)
             QtWidgets.QMessageBox.warning(QtWidgets.QWidget(), 'Fit failed',
-                                          'Fit kaput with exception: \n' + "\n".join(result[0]))
+                                          f'Fit kaput with exception: \n\n{e!r}')
             self.fitFinished.emit([])
         self._fit_active = False
 
@@ -480,9 +569,10 @@ class UpperManagement(QtCore.QObject):
             for set_id, set_parameter in parameter.items():
                 new_values = [v.value for v in res[set_id].parameter.values()]
                 parameter[set_id] = (new_values, set_parameter[1])
-        self.start_fit(*self.__fit_options)
+        if self.prepare_fit(*self.__fit_options):
+            self.start_fit()
 
-    def make_fits(self, res: dict, opts: list, param_graph: str, show_fit: bool, parts: dict) -> None:
+    def make_fits(self, res: dict, opts: list, param_graph: str, show_fit: bool, parts: bool, extrapolate: list) -> None:
         """
 
         Args:
@@ -491,6 +581,7 @@ class UpperManagement(QtCore.QObject):
             param_graph: None if no parameter to plot, '' for new graph, or id of existig graph
             show_fit: plot fit curve?
             parts: key is that of original data, value is list of subplots
+            extrapolate:
 
         """
         f_id_list = []
@@ -503,6 +594,26 @@ class UpperManagement(QtCore.QObject):
             if reject:
                 continue
 
+            if not all(e is None for e in extrapolate):
+                spacefunc = np.geomspace if fit.islog else np.linspace
+
+                xmin = fit.x.min()
+                xmax = fit.x.max()
+
+                len_data = len(fit.x_data)
+                num_pts = 20*len_data-9 if len_data < 51 else 3*len_data
+
+                if extrapolate[0] is not None:
+                    xmin = extrapolate[0]
+                if extrapolate[1] is not None:
+                    xmax = extrapolate[1]
+                if extrapolate[2] is not None:
+                    num_pts = extrapolate[2]
+
+                _x = spacefunc(xmin, xmax, num=num_pts)
+
+                fit = fit.with_new_x(_x)
+
             data_k = self.data[k]
             if delete_prev:
                 tobedeleted.extend([f.id for f in data_k.get_fits()])
@@ -527,18 +638,19 @@ class UpperManagement(QtCore.QObject):
                 f_id_list.append(f_id)
                 data_k.set_fits(f_id)
 
+                if parts:
+                    color_scheme = available_cycles['colorblind']
+                    for subfunc, col in zip(fit.sub(fit.x), cycle(color_scheme)):
+                        subfunc.value = data_k.value
+                        subfunc.group = data_k.group
+                        subfunc.name += data_name
+                        sub_f_id = self.add(subfunc, color=col, linestyle=LineStyle.Dashed, symbol=SymbolStyle.No)
+
+                        self[sub_f_id].add_relation(Relations.isFitPartOf, f_id)
+                        self[f_id].add_relation(Relations.hasFitPart, sub_f_id)
+
+                        f_id_list.append(sub_f_id)
             gid = data_k.graph
-
-            if k in parts and show_fit:
-                color_scheme = available_cycles['colorblind']
-                for subfunc, col in zip(parts[k], cycle(color_scheme)):
-                    subfunc.value = data_k.value
-                    subfunc.group = data_k.group
-                    subfunc.name += data_name
-                    sub_f_id = self.add(subfunc, color=col, linestyle=LineStyle.Dashed, symbol=SymbolStyle.No)
-
-                    f_id_list.append(sub_f_id)
-
         self.delete_sets(tobedeleted)
 
         if accepted and (param_graph != '-1'):
@@ -546,6 +658,27 @@ class UpperManagement(QtCore.QObject):
 
         self.newData.emit(f_id_list, gid)
 
+    def extend_fits(self, set_id: list, x_range: np.ndarray):
+        graphs = {}
+        for sid in set_id:
+            data = self[sid]
+            fit = data.copy(full=True, keep_color=True)
+            fit.data = fit.data.with_new_x(x_range)
+
+            graph_id = data.graph
+            if graph_id not in graphs:
+                graphs[graph_id] = []
+            graphs[graph_id].append(self.add(fit))
+
+            color_scheme = available_cycles['colorblind']
+            for subfunc, col in zip(fit.data.sub(fit.x), cycle(color_scheme)):
+                subfunc.value = fit.value
+                subfunc.group = fit.group
+                graphs[graph_id].append(self.add(subfunc, color=col, linestyle=LineStyle.Dashed, symbol=SymbolStyle.No))
+
+        for k, v in graphs.items():
+            self.newData.emit(v, k)
+
     def make_fit_parameter(self, fit_sets: list[str | FitResult], graph_id: str = None):
         fit_dict = self._collect_fit_parameter(fit_sets)
 
@@ -558,11 +691,11 @@ class UpperManagement(QtCore.QObject):
             if not graph_id:
                 graph_id = ''
 
-            self.newData.emit(p_id_list, graph_id)
+            self.newData[list, str, bool].emit(p_id_list, graph_id, True)
 
     def save_fit_parameter(self, fname: str | pathlib.Path, fit_sets: list[str] = None):
         if fit_sets is None:
-            fit_sets = [s for (s, _) in self.active_sets]
+            fit_sets = [s for s in self.active_id]
 
         for set_id in fit_sets:
             data = self.data[set_id]
@@ -584,12 +717,10 @@ class UpperManagement(QtCore.QObject):
             else:
                 continue
 
-            for key, pvalue in data.parameter.items():
-                name = pvalue.full_name
-                fit_key = key + data.model_name
+            for fit_key, pvalue in data.parameter.items():
 
                 if fit_key not in fit_dict:
-                    fit_dict[fit_key] = [[], name]
+                    fit_dict[fit_key] = [[], fit_key]
 
                 err = 0 if pvalue.error is None else pvalue.error
 
@@ -626,7 +757,7 @@ 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:
@@ -697,6 +828,47 @@ class UpperManagement(QtCore.QObject):
 
         self.newData.emit(new_key, dest_graph)
 
+    def binning(self, digits: float):
+        _active = self.graphs[self.current_graph].active
+        new_data = []
+        for sid in _active:
+            key = self.add(self.data[sid].binning(digits=digits))
+            new_data.append(key)
+
+        self.newData.emit(new_data, self.current_graph)
+
+    @QtCore.pyqtSlot(dict, str)
+    def addTg(self, dic: dict, dtype: str):
+        graph_id = self.current_graph if dtype == 'tg' else dic.pop('graph')
+
+        set_id_list = []
+
+        if dtype == 'hodge':
+            for v in dic.values():
+                set_id_list.append(self.add(v))
+
+        else:
+            for k, (data, lines) in dic.items():
+                p: ExperimentContainer = self[k]
+                col = p.plot_real.linecolor
+
+                if data is not None:
+                    set_id_list.append(self.add(data, color=col))
+
+                if dtype == 'tnmh':
+                    if lines is not None:
+                        lines = [lines]
+                    else:
+                        lines = []
+
+                for line in lines:
+                    set_id = self.add(line, color=col)
+                    self[set_id].setLine(style=LineStyle.Dashed)
+                    self[set_id].setSymbol(symbol=SymbolStyle.No)
+                    set_id_list.append(set_id)
+
+        self.newData.emit(set_id_list, graph_id)
+
     @QtCore.pyqtSlot(int, dict)
     def smooth_data(self, npoints, param_kwargs):
         _active = self.graphs[self.current_graph].active
@@ -729,13 +901,10 @@ class UpperManagement(QtCore.QObject):
             d_k = self.data[k]
 
             if copy_data is None:
-                d_k.x = d_k.x*v[1][0] + v[0][0]
-                d_k.y = d_k.y*v[1][1] + v[0][1]
+                d_k.shift_scale(v[0], v[1])
             else:
                 new_data = d_k.copy(full=True)
-                new_data.update({'shift': v[0], 'scale': v[1]})
-                new_data.data.x = new_data.x*v[1][0] + v[0][0]
-                new_data.y = new_data.y*v[1][1] + v[0][1]
+                new_data.shift_scale(v[0], v[1])
 
                 sid = self.add(new_data)
                 sid_list.append(sid)
@@ -831,21 +1000,26 @@ class UpperManagement(QtCore.QObject):
             self.undostack.beginMacro('Evaluate expression')
 
         failures = []
-        for sid in set_ids:
-            data_i = self.data[sid]
-            try:
-                # use a copy of original namespace
-                new_data = data_i.eval_expression(cmds, dict(ns))
-                if overwrite:
-                    cmd = EvalCommand(self.data, sid, new_data, 'Evaluate expression')
-                    self.undostack.push(cmd)
-                else:
-                    new_id = self.copy_sets(sets=[sid])
-                    self.data[new_id[0]].data = new_data
-            except Exception as e:
-                failures.append((data_i, e))
-                print(str(data_i) + ' failed with Exception: ' + ''.join(e.args))
-                continue
+        for i, g in enumerate(self.graphs.values()):
+            for j, sid in enumerate(g.sets):
+
+                if sid not in set_ids:
+                    continue
+
+                data_i = self.data[sid]
+                try:
+                    # use a copy of original namespace
+                    new_data = data_i.eval_expression(cmds, dict(ns), i=i, j=j)
+                    if overwrite:
+                        cmd = EvalCommand(self.data, sid, new_data, 'Evaluate expression')
+                        self.undostack.push(cmd)
+                    else:
+                        new_id = self.copy_sets(sets=[sid])
+                        self.data[new_id[0]].data = new_data
+                except Exception as e:
+                    failures.append((data_i, e))
+                    logger.warning(str(data_i) + ' failed with Exception: ' + ''.join(e.args))
+                    continue
 
         if overwrite:
             self.undostack.endMacro()
@@ -879,9 +1053,9 @@ class UpperManagement(QtCore.QObject):
             self.newData.emit([s_id], graph)
 
         except Exception as err:
-            print('Creation failed with error: ' + ', '.join(err.args))
+            logger.exception('Creation failed with error: ' + ', '.join(err.args))
             err_msg = QtWidgets.QMessageBox(parent=self.sender())
-            err_msg.setText('One or more errors occured during evaluation.')
+            err_msg.setText('One or more errors occurred during evaluation.')
             err_msg.setDetailedText('Creation failed with error: ' + ', '.join(err.args))
             err_msg.exec()
 
@@ -890,7 +1064,7 @@ class UpperManagement(QtCore.QObject):
     def show_statistics(self, mode):
         x, y, = [], []
 
-        for i, _ in self.active_sets:
+        for i in self.active_id:
             _temp = self.data[i]
             try:
                 x.append(float(_temp.name))
@@ -901,7 +1075,7 @@ class UpperManagement(QtCore.QObject):
     @QtCore.pyqtSlot()
     def calc_magn(self):
         new_id = []
-        for k, _ in self.active_sets:
+        for k in self.active_id:
             dataset = self.data[k]
             if isinstance(dataset, SignalContainer):
                 new_value = dataset.copy(full=True)
@@ -913,7 +1087,7 @@ class UpperManagement(QtCore.QObject):
     @QtCore.pyqtSlot()
     def center(self):
         new_id = []
-        for k, _ in self.active_sets:
+        for k in self.active_id:
             new_value = self.data[k].copy(full=True)
             new_value.x -= new_value.x[np.argmax(new_value.y.real)]
             new_id.append(self.add(new_value))
@@ -952,7 +1126,7 @@ class UpperManagement(QtCore.QObject):
     def bds_deriv(self):
         new_sets = []
 
-        for (set_id, _) in self.active_sets:
+        for set_id in self.active_id:
             data_i = self.data[set_id]
             diff = data_i.data.diff(log=True)
             new_data = Points(x=diff.x, y=-np.pi/2*diff.y.real)
@@ -965,13 +1139,14 @@ class UpperManagement(QtCore.QObject):
     def logft(self, **kwargs):
         new_sets = []
         ft_mode = kwargs['ft_mode']
+        return_f = kwargs['return_f']
 
         for set_id in kwargs['sets']:
             data_i = self.data[set_id]
             if ft_mode in ['cos', 'sin']:
-                new_data = Points(*logft(data_i.x, data_i.y, mode=ft_mode))
+                new_data = Points(*logft(data_i.x, data_i.y, mode=ft_mode, return_f=return_f))
             else:
-                new_data = Signal(*logft(data_i.x, data_i.y, mode=ft_mode))
+                new_data = Signal(*logft(data_i.x, data_i.y, mode=ft_mode, return_f=return_f))
 
             new_sets.append(self.add(new_data, color=data_i['color'], symbol=data_i['symbol'], line=data_i['line']))
             self.data[new_sets[-1]].update(data_i.data.meta)
@@ -979,7 +1154,7 @@ class UpperManagement(QtCore.QObject):
         self.newData.emit(new_sets, kwargs['graph'])
 
     def skip_points(self, offset: int, step: int, invert: bool = False, copy: bool = False):
-        for k, _ in self.active_sets:
+        for k in self.active_id:
             src = self.data[k]
             if invert:
                 mask = np.mod(np.arange(offset, src.x.size+offset), step) != 0
@@ -1005,9 +1180,11 @@ class UpperManagement(QtCore.QObject):
         params = opts['pts']
         if len(params) == 4:
             if params[3]:
-                _x = x1 = np.geomspace(params[0], params[1], num=params[2])
+                _x = np.geomspace(params[0], params[1], num=params[2])
+                x1 = np.geomspace(params[0], params[1], num=params[2])
             else:
-                _x = x1 = np.linspace(params[0], params[1], num=params[2])
+                _x = np.linspace(params[0], params[1], num=params[2])
+                x1 = np.linspace(params[0], params[1], num=params[2])
 
             if opts['axis1'] in ['t', 'invt1000']:
                 t_p = opts['t_param']
@@ -1026,21 +1203,23 @@ class UpperManagement(QtCore.QObject):
                 _x = x1 = self.data[params[0]].x
 
         x2 = opts['val2']
-
         sd = opts['spec_dens']
-        sd_param = [self.data[p].y.real if isinstance(p, str) else p for p in opts['sd_param'][0]]
-        sd.convert(_x, *sd_param, from_=opts['tau_type'], to_='raw')
+        sd_param = list(zip(*[self.data[p].y.real if isinstance(p, str) else [p]*len(_x) for p in opts['sd_param'][0]]))
 
         relax = Relaxation()
-        relax.set_distribution(sd, parameter=sd_param, keywords=opts['sd_param'][1])
+        relax.set_distribution(sd, keywords=opts['sd_param'][1])
 
-        cp_param = [self.data[p].y.real if isinstance(p, str) else p for p in opts['cp_param'][0]]
-        relax.set_coupling(opts['coup'], parameter=cp_param, keywords=opts['cp_param'][1])
+        cp_param = list(zip(*[self.data[p].y.real if isinstance(p, str) else [p]*len(_x) for p in opts['cp_param'][0]]))
+        # relax.set_coupling(opts['coup'], parameter=cp_param, keywords=opts['cp_param'][1])
 
-        if opts['out'] == 't1':
-            y = relax.t1(x2, _x)
-        else:
-            y = relax.t2(x2, _x)
+        relax_func = relax.t1 if opts['out'] == 't1' else relax.t2
+        y = np.zeros(_x.size)
+
+        for i in range(_x.size):
+            _x_i = sd.convert(_x[i], *sd_param[i], from_=opts['tau_type'], to_='raw')
+            relax.dist_parameter = sd_param[i]
+            relax.set_coupling(opts['coup'], parameter=cp_param[i], keywords=opts['cp_param'][1])
+            y[i] = relax_func(x2, _x_i)
 
         pts = Points(x1, y, name=sd.name)
         pts.meta.update(opts)
@@ -1134,18 +1313,17 @@ class UpperManagement(QtCore.QObject):
 class FitWorker(QtCore.QObject):
     finished = QtCore.pyqtSignal(list, bool)
 
-    def __init__(self, fitter, mode):
+    def __init__(self, fitter):
         super().__init__()
 
         self.fitter = fitter
-        self.mode = mode
 
     @QtCore.pyqtSlot()
     def run(self):
         try:
-            res = self.fitter.run(mode=self.mode)
+            res = self.fitter.run()
             success = True
         except Exception as e:
-            res = [e.args]
+            res = [e]
             success = False
         self.finished.emit(res, success)

src/gui_qt/math/binning.py

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

src/gui_qt/math/evaluation.py

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

src/gui_qt/math/integrate_derive.py

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

src/gui_qt/nmr/t1_from_tau.py

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

src/gui_qt/nmr/t1widget.py

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

src/nmreval/clib/integrate.c

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

src/nmreval/configs.py

@@ -10,19 +10,25 @@ __all__ = ['config_paths', 'check_for_config', 'read_configuration', 'write_conf
 
 def check_for_config(make=True):
     try:
-        config_paths()
+        conf_path = config_paths()
     except FileNotFoundError as e:
         if make:
             conf_path = pathlib.Path('~/.auswerten').expanduser()
             conf_path.mkdir(parents=True)
-            cwd = pathlib.Path(__file__).parent
-            copyfile(cwd / 'models' / 'usermodels.py', conf_path / 'usermodels.py')
-            with resource_path('resources', 'Default.agr') as fp:
-                copyfile(fp, conf_path / 'Default.agr')
 
         else:
             raise e
 
+    for filename in ('Default.agr', 'logo.png'):
+        _file = conf_path / filename
+        if not _file.exists():
+            with resource_path('resources', filename) as fp:
+                copyfile(fp, _file)
+
+    if not (conf_path / 'usermodels.py').exists():
+        cwd = pathlib.Path(__file__).parent
+        copyfile(cwd / 'models' / 'usermodels.py', conf_path / 'usermodels.py')
+
 
 def config_paths() -> pathlib.Path:
     searchpaths = ['~/.config/nmreval', '~/.auswerten', '/usr/share/nmreval']

src/nmreval/data/dsc.py

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

src/nmreval/data/nmr.py

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

src/nmreval/data/points.py

@@ -1,6 +1,7 @@
 from __future__ import annotations
 
 import copy
+from math import log10
 from numbers import Number, Real
 from pathlib import Path
 from typing import Any, TypeVar
@@ -318,20 +319,21 @@ class Points:
         if pts is None:
             pts = []
 
-        for x in idx:
-            if isinstance(x, tuple):
-                x_idx = np.argmin(np.abs(self._x[self.mask] - (x[0]+x[1])/2))
-                left_b = np.argmin(np.abs(self._x[self.mask] - x[0]))
-                right_b = np.argmin(np.abs(self._x[self.mask] - x[1]))
-            else:
-                x_idx = np.argmin(np.abs(self._x[self.mask]-x))
-                left_b = int(max(0, x_idx - avg_range[0]))
-                right_b = int(min(len(self), x_idx + avg_range[1] + 1))
+        if idx is not None:
+            for x in idx:
+                if isinstance(x, tuple):
+                    x_idx = np.argmin(np.abs(self._x[self.mask] - (x[0]+x[1])/2))
+                    left_b = np.argmin(np.abs(self._x[self.mask] - x[0]))
+                    right_b = np.argmin(np.abs(self._x[self.mask] - x[1]))
+                else:
+                    x_idx = np.argmin(np.abs(self._x[self.mask]-x))
+                    left_b = int(max(0, x_idx - avg_range[0]))
+                    right_b = int(min(len(self), x_idx + avg_range[1] + 1))
 
-            if left_b < right_b:
-                pts.append([self._x[x_idx], *self._average(avg_mode, x_idx, left_b, right_b)])
-            else:
-                pts.append([self._x[x_idx], self._y[x_idx], self._y_err[x_idx]])
+                if left_b < right_b:
+                    pts.append([self._x[x_idx], *self._average(avg_mode, x_idx, left_b, right_b)])
+                else:
+                    pts.append([self._x[x_idx], self._y[x_idx], self._y_err[x_idx]])
 
         if special is not None:
             if special not in ['max', 'min', 'absmax', 'absmin']:
@@ -483,20 +485,25 @@ class Points:
 
         return self
 
-    def set_data(self, x: np.ndarray = None, y: np.ndarray = None, y_err: np.ndarray = None) -> PointLike:
+    def set_data(self, x: np.ndarray = None, y: np.ndarray = None, y_err: np.ndarray | float = None, replace_mask: bool = True) -> PointLike:
         if x is None:
             x = self._x
         if y is None:
             y = self._y
-        if y_err is not None:
+        if y_err is None:
             y_err = self._y_err
 
-        self._x, self._y, self._y_err, self.mask = self._prepare_xy(x, y, y_err)
+        self._x, self._y, self._y_err, mask = self._prepare_xy(x, y, y_err)
+        if replace_mask:
+            self.mask = mask
 
         return self
 
-    def append(self, x: ArrayLike, y: ArrayLike, y_err: ArrayLike = None):
-        x, y, y_err, mask = self._prepare_xy(x, y, y_err)
+    def append(self, x: ArrayLike, y: ArrayLike, y_err: ArrayLike = None, mask: ArrayLike = None):
+        if mask is None:
+            x, y, y_err, mask = self._prepare_xy(x, y, y_err)
+        else:
+            x, y, y_err, _ = self._prepare_xy(x, y, y_err)
 
         self._x = np.r_[self._x, x]
         self._y = np.r_[self._y, y]
@@ -541,6 +548,34 @@ class Points:
 
         return self
 
+    def binning(self, value: float):
+        if value <= 0:
+            raise ValueError('value must be a positive number')
+
+        copy = self.copy()
+
+        upper_lim = (self.x[-1]//value + 1) * value
+        lower_lim = (self.x[0]//value) * value
+
+        offset = value / 2
+
+        xbins = np.linspace(lower_lim - offset, upper_lim + offset, num=int((upper_lim-lower_lim)/value + 2))
+
+        n, _ = np.histogram(copy.x, bins=xbins)
+        sum_y, _ = np.histogram(copy.x, bins=xbins, weights=copy.y)
+        sum_yerr_2, _ = np.histogram(copy.x, bins=xbins, weights=copy.y_err**2)
+
+        isnan = n != 0
+
+        n = n[isnan]
+        sum_y = sum_y[isnan]
+        sum_yerr_2 = sum_yerr_2[isnan]
+        xaxis = (xbins[:-1] + offset)[isnan]
+
+        copy.set_data(xaxis, sum_y/n, y_err=np.sqrt(sum_yerr_2/n))
+
+        return copy
+
     def shift(self, points: int) -> PointLike:
         """
         Shift indexes of y values.

src/nmreval/distributions/base.py

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

src/nmreval/distributions/colecole.py

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

src/nmreval/distributions/energy.py

@@ -1,13 +1,18 @@
 from itertools import product
+from ctypes import c_double, cast, pointer, c_void_p
 
 import numpy as np
+from scipy import LowLevelCallable
 from scipy.integrate import quad, simps as simpson
 
 from .base import Distribution
 from ..lib.utils import ArrayLike
 from ..utils.constants import kB
 
+from .helper import HAS_C_FUNCS, lib
 
+
+# noinspection PyMethodOverriding
 class EnergyBarriers(Distribution):
     name = 'Energy barriers'
     parameter = [r'\tau_{0}', r'E_{m}', r'\Delta E']
@@ -23,24 +28,30 @@ class EnergyBarriers(Distribution):
         return np.exp(-e_a / (kB * te)) / t0
 
     @staticmethod
-    def energydistribution(e_a, mu, sigma):
+    def energy_distribution(e_a, mu, sigma):
         return np.exp(-0.5 * ((mu-e_a) / sigma) ** 2) / (np.sqrt(2 * np.pi) * sigma)
 
     @staticmethod
-    def correlation(t, temperature, *args):
-        tau0, e_m, e_b = args
-
-        def integrand(e_a, ti, t0, mu, sigma, te):
-            # correlation time would go to inf for higher energies, so we use rate
-            return np.exp(-ti*EnergyBarriers.rate(t0, e_a, te)) * EnergyBarriers.energydistribution(e_a, mu, sigma)
-
+    def correlation(t: ArrayLike, temperature: ArrayLike, tau0: float, e_m: float, e_b: float) -> ArrayLike:
         t = np.atleast_1d(t)
         temperature = np.atleast_1d(temperature)
 
-        e_axis = np.linspace(max(0, e_m-50*e_b), e_m+50*e_b, num=5001)
+        if HAS_C_FUNCS:
+            ret_val = _integrate_c(lib.energyDistCorrelation, t, temperature, tau0, e_m, e_b)
+        else:
+            ret_val = _integrate_py(_integrand_time, t, temperature, tau0, e_m, e_b)
 
-        ret_val = np.array([simpson(integrand(e_axis, o, tau0, e_m, e_b, tt), e_axis)
-                            for o in t for tt in temperature])
+        return ret_val
+
+    @staticmethod
+    def specdens(omega: ArrayLike, temperature: ArrayLike, tau0: float, e_m: float, e_b: float) -> ArrayLike:
+        omega = np.atleast_1d(omega)
+        temperature = np.atleast_1d(temperature)
+
+        if HAS_C_FUNCS:
+            ret_val = _integrate_c(lib.energyDist_SD, omega, temperature, tau0, e_m, e_b)
+        else:
+            ret_val = _integrate_py(_integrand_sd, omega, temperature, tau0, e_m, e_b)
 
         return ret_val
 
@@ -51,70 +62,73 @@ class EnergyBarriers(Distribution):
         omega = np.atleast_1d(omega)
         temperature = np.atleast_1d(temperature)
 
-        e_axis = np.linspace(max(0, e_m-50*e_b), e_m+50*e_b, num=5001)
-        ret_val = []
-        for o, tt in product(omega, temperature):
-            ret_val.append(simpson(_integrand_freq_real(e_axis, o, tau0, e_m, e_b, tt), e_axis) -
-                           1j * simpson(_integrand_freq_imag(e_axis, o, tau0, e_m, e_b, tt), e_axis))
-
-        return np.array(ret_val)
-
-    @staticmethod
-    def specdens(omega, temperature, *args):
-        # in contrast to other spectral densities, it's omega and temperature
-        tau0, e_m, e_b = args
-
-        def integrand(e_a, w, t0, mu, sigma, t):
-            r = EnergyBarriers.rate(t0, e_a, t)
-            return r/(r**2 + w**2) * EnergyBarriers.energydistribution(e_a, mu, sigma)
-
-        omega = np.atleast_1d(omega)
-        temperature = np.atleast_1d(temperature)
-
-        e_axis = np.linspace(max(0, e_m-50*e_b), e_m+50*e_b, num=5001)
-
-        ret_val = np.array([simpson(integrand(e_axis, o, tau0, e_m, e_b, tt), e_axis)
-                            for o in omega for tt in temperature])
+        if HAS_C_FUNCS:
+            ret_val = _integrate_c(lib.energyDistSuscReal, omega, temperature, tau0, e_m, e_b) + \
+                      1j * _integrate_c(lib.energyDistSuscImag, omega, temperature, tau0, e_m, e_b)
+        else:
+            ret_val = _integrate_py(_integrand_susc_real, omega, temperature, tau0, e_m, e_b) + \
+                      1j * _integrate_py(_integrand_susc_imag, omega, temperature, tau0, e_m, e_b)
 
         return ret_val
 
     @staticmethod
-    def mean(*args):
-        return args[1]*np.exp(args[2]/(kB*args[0]))
+    def mean(temperature, tau0, ea):
+        return tau0*np.exp(ea/(kB*temperature))
 
     @staticmethod
-    def logmean(*args):
-        return args[1] + args[2] / (kB * args[0])
+    def logmean(temperature, tau0, ea):
+        return tau0 + ea / (kB * temperature)
 
     @staticmethod
     def max(*args):
         return args[1] * np.exp(args[2] / (kB * args[0]))
 
 
-def _integrate_process_imag(args):
-    pass
+# helper functions
+def _integrate_c(func, omega: np.ndarray, temperature: np.ndarray, tau0: float, e_m: float, e_b: float) -> np.ndarray:
+    res = []
+    for o, t in product(omega, temperature):
+        c = (c_double * 5)(o, tau0, e_m, e_b, t)
+        user_data = cast(pointer(c), c_void_p)
+        area = quad(LowLevelCallable(func, user_data), 0, np.infty, epsabs=1e-13)[0]
+
+        res.append(area)
+
+    ret_val = np.array(res).reshape(omega.shape[0], temperature.shape[0])
+
+    return ret_val.squeeze()
 
 
-def _integrate_process_real(args):
-    omega_i, t, tau0, mu, sigma, temp_j = args
-    return quad(_integrand_freq_real(), 0, 10, args=(omega_i, t, tau0, mu, sigma, temp_j))[0]
+def _integrate_py(func, axis, temp, tau0, e_m, e_b):
+    x = np.atleast_1d(axis)
+    temperature = np.atleast_1d(temp)
+
+    e_axis = np.linspace(max(0., e_m - 50*e_b), e_m + 50*e_b, num=5001)
+    ret_val = []
+    for o, tt in product(x, temperature):
+        ret_val.append(simpson(func(e_axis, o, tau0, e_m, e_b, tt), e_axis))
+
+    ret_val = np.array(ret_val).reshape(x.shape[0], temperature.shape[0])
+
+    return ret_val.squeeze()
 
 
-def _integrate_process_time(args):
-    omega_i, t, tau0, mu, sigma, temp_j = args
-    return quad(_integrand_time, 0, 10, args=(omega_i, t, tau0, mu, sigma, temp_j))[0]
-
-
-def _integrand_freq_real(u, omega, tau0, mu, sigma, temp):
+# python integrands
+def _integrand_sd(u, omega, tau0, mu, sigma, temp):
     r = EnergyBarriers.rate(tau0, u, temp)
-    return 1 / (r**2 + omega**2) * EnergyBarriers.energydistribution(u, mu, sigma)
+    return r / (r**2 + omega**2) * EnergyBarriers.energy_distribution(u, mu, sigma)
 
 
-def _integrand_freq_imag(u, omega, tau0, mu, sigma, temp):
+def _integrand_susc_real(u, omega, tau0, mu, sigma, temp):
+    r = EnergyBarriers.rate(tau0, u, temp)
+    return 1 / (r**2 + omega**2) * EnergyBarriers.energy_distribution(u, mu, sigma)
+
+
+def _integrand_susc_imag(u, omega, tau0, mu, sigma, temp):
     rate = EnergyBarriers.rate(tau0, u, temp)
-    return omega * rate / (rate**2 + omega**2) * EnergyBarriers.energydistribution(u, mu, sigma)
+    return omega * rate / (rate**2 + omega**2) * EnergyBarriers.energy_distribution(u, mu, sigma)
 
 
 def _integrand_time(u, t, tau0, mu, sigma, temp):
     rate = EnergyBarriers.rate(tau0, u, temp)
-    return EnergyBarriers.energydistribution(u, mu, sigma) * np.exp(-t*rate)
+    return EnergyBarriers.energy_distribution(u, mu, sigma) * np.exp(-t*rate)

src/nmreval/distributions/helper.py

@@ -0,0 +1,48 @@
+
+from pathlib import Path
+from ctypes import CDLL, c_double, c_void_p
+
+from ..lib.logger import logger
+
+
+lib = None
+try:
+    lib = CDLL(str(Path(__file__).parents[1] / 'clib' / 'integrate.so'))
+
+    # FFHS integrand
+    lib.ffhsSD.restype = c_double
+    lib.ffhsSD.argtypes = (c_double, c_void_p)
+
+    # Log-Gaussian integrands
+    lib.logGaussian_imag_high.restype = c_double
+    lib.logGaussian_imag_high.argtypes = (c_double, c_void_p)
+    lib.logGaussian_imag_low.restype = c_double
+    lib.logGaussian_imag_low.argtypes = (c_double, c_void_p)
+
+    lib.logGaussian_real_high.restype = c_double
+    lib.logGaussian_real_high.argtypes = (c_double, c_void_p)
+    lib.logGaussian_real_low.restype = c_double
+    lib.logGaussian_real_low.argtypes = (c_double, c_void_p)
+
+    lib.logGaussianCorrelation.restype = c_double
+    lib.logGaussianCorrelation.argtypes = (c_double, c_void_p)
+
+    # integrands for distribution of energies
+    lib.energyDist_SD.restype = c_double
+    lib.energyDist_SD.argtypes = (c_double, c_void_p)
+
+    lib.energyDistCorrelation.restype = c_double
+    lib.energyDistCorrelation.argtypes = (c_double, c_void_p)
+
+    lib.energyDistSuscReal.restype = c_double
+    lib.energyDistSuscReal.argtypes = (c_double, c_void_p)
+    lib.energyDistSuscImag.restype = c_double
+    lib.energyDistSuscImag.argtypes = (c_double, c_void_p)
+
+
+    HAS_C_FUNCS = True
+    logger.info('Use C functions')
+except OSError:
+    HAS_C_FUNCS = False
+    logger.info('Use python functions')
+

src/nmreval/distributions/intermolecular.py

@@ -1,9 +1,16 @@
+import ctypes
+
 import numpy as np
+from scipy import LowLevelCallable
 from scipy.integrate import quad
 
+from .helper import HAS_C_FUNCS, lib
 from .base import Distribution
 
 
+# Everything except spectral density is implemented in Python only because the only use case of FFHS is NMR
+# field cycling measurements with T1 results
+
 class FFHS(Distribution):
     name = 'Intermolecular (FFHS)'
     parameter = None
@@ -19,19 +26,30 @@ class FFHS(Distribution):
         def integrand(u, tt, tau0):
             return FFHS.distribution(u, tau0) * np.exp(-tt/u) / u
 
-        ret_val = np.array([quad(integrand, 0, np.infty, args=(tt, tau0), epsabs=1e-12, epsrel=1e-12)[0] for tt in t])
+        ret_val = np.array([quad(integrand, 0, np.infty, args=(tt, tau0))[0] for tt in t])
 
         return ret_val
 
     @staticmethod
-    def specdens(omega, tau0, *args):
+    def specdens_py(omega, tau0):
         def integrand(u, o, tau0):
             return u**4 * tau0 / (81 + 9*u**2 - 2*u**4 + u**6) / (u**4 + (o*tau0)**2)
             # return FFHS.distribution(u, tau0) * u / (1+o**2 * u**2)
 
-        ret_val = np.array([quad(integrand, 0, np.infty, args=(o, tau0), epsabs=1e-12, epsrel=1e-12)[0] for o in omega])
+        ret_val = np.array([quad(integrand, 0, np.infty, args=(o, tau0))[0] for o in omega])
 
-        return ret_val
+        return ret_val * 54 / np.pi
+
+    @staticmethod
+    def specdens_c(omega, tau0):
+        res = []
+        for o in omega:
+            c = (ctypes.c_double * 2)(o, tau0)
+            user_data = ctypes.cast(ctypes.pointer(c), ctypes.c_void_p)
+            func = LowLevelCallable(lib.ffhsSD, user_data)
+            res.append(quad(func, 0, np.infty)[0])
+
+        return np.array(res) * 54 / np.pi
 
     @staticmethod
     def susceptibility(omega, tau0, *args):
@@ -41,15 +59,16 @@ class FFHS(Distribution):
         def integrand_imag(u, o, tau0):
             return FFHS.distribution(u, tau0) * o*u / (1+o**2 * u**2)
 
-        ret_val = np.array([quad(integrand_real, 0, np.infty, args=(o, tau0),
-                                 epsabs=1e-12, epsrel=1e-12)[0] for o in omega], dtype=complex)
+        ret_val = np.array([quad(integrand_real, 0, np.infty, args=(o, tau0))[0] for o in omega], dtype=complex)
 
-        ret_val.imag += np.array([quad(integrand_imag, 0, np.infty, args=(o, tau0),
-                                       epsabs=1e-12, epsrel=1e-12)[0] for o in omega])
+        ret_val.imag += np.array([quad(integrand_imag, 0, np.infty, args=(o, tau0))[0] for o in omega])
 
         return ret_val
 
 
+FFHS.specdens = FFHS.specdens_c if HAS_C_FUNCS else FFHS.specdens_py
+
+
 # class Bessel(Distribution):
 #     name = 'Intermolecular (Bessel)'
 #     parameter = None

src/nmreval/distributions/loggaussian.py

@@ -1,7 +1,13 @@
+import ctypes
 from multiprocessing import Pool, cpu_count
 from itertools import product
+from typing import Callable
 
 import numpy as np
+from scipy import LowLevelCallable
+from scipy.special import erf
+
+from nmreval.lib.utils import ArrayLike
 
 try:
     from scipy.integrate import simpson
@@ -9,89 +15,146 @@ except ImportError:
     from scipy.integrate import simps as simpson
 from scipy.integrate import quad
 
-from .base import Distribution
+from nmreval.distributions.helper import HAS_C_FUNCS, lib
+from nmreval.distributions.base import Distribution
 
 
 __all__ = ['LogGaussian']
 
 
+# noinspection PyMethodOverriding
 class LogGaussian(Distribution):
     name = 'Log-Gaussian'
     parameter = [r'\sigma']
     bounds = [(0, 10)]
 
     @staticmethod
-    def distribution(tau, tau0, sigma: float):
+    def distribution(tau: ArrayLike, tau0: ArrayLike, sigma: float) -> ArrayLike:
         return np.exp(-0.5*(np.log(tau/tau0)/sigma)**2)/np.sqrt(2*np.pi)/sigma
 
     @staticmethod
-    def correlation(t, tau0, sigma: float):
+    def correlation(t: ArrayLike, tau0: ArrayLike, sigma: float):
         _t = np.atleast_1d(t)
         _tau = np.atleast_1d(tau0)
 
-        pool = Pool(processes=min(cpu_count(), 4))
-        integration_ranges = [(omega_i, tau_j, sigma) for (omega_i, tau_j) in product(_t, _tau)]
+        if HAS_C_FUNCS:
+            res = _integrate_correlation_c(_t, _tau, sigma)
+        else:
+            res = _integration_parallel(_t, _tau, sigma, _integrate_process_time)
 
-        with np.errstate(divide='ignore'):
-            res = np.array(pool.map(_integrate_process_time, integration_ranges))
-        ret_val = res.reshape((_t.shape[0], _tau.shape[0]))
-
-        return ret_val.squeeze()
+        return res.squeeze()
 
     @staticmethod
-    def susceptibility(omega, tau0, sigma: float):
+    def susceptibility(omega: ArrayLike, tau0: ArrayLike, sigma: float):
         _omega = np.atleast_1d(omega)
         _tau = np.atleast_1d(tau0)
 
-        pool = Pool(processes=min(cpu_count(), 4))
-        integration_ranges = [(omega_i, tau_j, sigma) for (omega_i, tau_j) in product(_omega, _tau)]
+        if HAS_C_FUNCS:
+            res_real = _integrate_susc_real_c(_omega, _tau, sigma)
+            res_imag = _integrate_susc_imag_c(_omega, _tau, sigma)
+        else:
+            res_real = _integration_parallel(_omega, _tau, sigma, _integrate_process_imag)
+            res_imag = _integration_parallel(_omega, _tau, sigma, _integrate_process_real)
 
-        with np.errstate(divide='ignore'):
-            res_real = np.array(pool.map(_integrate_process_imag, integration_ranges))
-            res_imag = np.array(pool.map(_integrate_process_real, integration_ranges))
-        ret_val = (res_real+1j*res_imag).reshape((_omega.shape[0], _tau.shape[0]))
-
-        return ret_val.squeeze()
+        return (res_real + 1j * res_imag).squeeze()
 
     @staticmethod
-    def specdens(omega, tau0, sigma):
+    def specdens(omega: ArrayLike, tau: ArrayLike, sigma: float) -> np.ndarray:
         _omega = np.atleast_1d(omega)
-        _tau = np.atleast_1d(tau0)
+        _tau = np.atleast_1d(tau)
 
-        pool = Pool(processes=min(cpu_count(), 4))
-        integration_ranges = [(omega_i, tau_j, sigma) for (omega_i, tau_j) in product(_omega, _tau)]
-
-        with np.errstate(divide='ignore'):
-            res = np.array(pool.map(_integrate_process_imag, integration_ranges))
-        ret_val = res.reshape((_omega.shape[0], _tau.shape[0]))
+        if HAS_C_FUNCS:
+            ret_val = _integrate_susc_imag_c(_omega, _tau, sigma)
+        else:
+            ret_val = _integration_parallel(_omega, _tau, sigma, _integrate_process_imag)
 
         ret_val /= _omega[:, None]
+        ret_val[_omega == 0, :] = _tau[None, :] * np.exp(sigma**2 / 2)
 
         return ret_val.squeeze()
 
-    def mean(*args):
-        return args[0]*np.exp(args[1]**2 / 2)
+    @staticmethod
+    def mean(tau, sigma):
+        return tau*np.exp(sigma**2 / 2)
 
 
-def _integrate_process_imag(args):
-    omega_i, tau_j, sigma = args
-    area = quad(_integrand_freq_imag_high, 0, 50, args=(omega_i, tau_j, sigma))[0]
-    area += quad(_integrand_freq_imag_low, -50, 0, args=(omega_i, tau_j, sigma))[0]
+def _integration_parallel(x: np.ndarray, tau: np.ndarray, sigma: float, func: Callable) -> np.ndarray:
+    pool = Pool(processes=min(cpu_count(), 4))
+    integration_ranges = [(x_i, tau_j, sigma) for (x_i, tau_j) in product(x, tau)]
+
+    with np.errstate(divide='ignore'):
+        res = pool.map(func, integration_ranges)
+
+    res = np.array(res).reshape((x.shape[0], tau.shape[0]))
+
+    return res
+
+
+def _integrate_susc_imag_c(omega: np.ndarray, tau: np.ndarray, sigma: float) -> np.ndarray:
+    return _integrate_susc_c(lib.logGaussian_imag_low, lib.logGaussian_imag_high, omega, tau, sigma)
+
+
+def _integrate_susc_real_c(omega: np.ndarray, tau: np.ndarray, sigma: float) -> np.ndarray:
+    return _integrate_susc_c(lib.logGaussian_real_low, lib.logGaussian_real_high, omega, tau, sigma)
+
+
+def _integrate_susc_c(lowfunc, highfunc, omega, tau, sigma):
+    res = []
+
+    for o, t in product(omega, tau):
+        c = (ctypes.c_double * 3)(o, t, sigma)
+        user_data = ctypes.cast(ctypes.pointer(c), ctypes.c_void_p)
+
+        area = 0
+        for (func, limits) in [(highfunc, (0, np.inf)), (lowfunc, (-np.infty, 0))]:
+            epsabs = 1e-12
+            while epsabs > 1e-25:
+                a = quad(LowLevelCallable(func, user_data), *limits, epsabs=epsabs, epsrel=1e-12, full_output=1)
+                if a[2]['last'] > 2 or a[0] < 1e-48:
+                    break
+                epsabs /= 10.
+
+            area += a[0]
+
+        res.append(area)
+
+    res = np.asanyarray(res).reshape((omega.shape[0], tau.shape[0]))
+
+    return res
+
+
+def _integrate_process_imag(omega, tau, sigma):
+    area = quad(_integrand_freq_imag_high, 0, 50, args=(omega, tau, sigma), epsabs=1e-12, epsrel=1e-12)[0]
+    area += quad(_integrand_freq_imag_low, -50, 0, args=(omega, tau, sigma), epsabs=1e-12, epsrel=1e-12)[0]
 
     return area
 
 
-def _integrate_process_real(args):
-    omega_i, tau_j, sigma = args
-    area = quad(_integrand_freq_real_high, 0, 50, args=(omega_i, tau_j, sigma))[0]
-    area += quad(_integrand_freq_real_low, -50, 0, args=(omega_i, tau_j, sigma))[0]
+def _integrate_process_real(omega: float, tau: float, sigma: float):
+    area = quad(_integrand_freq_real_high, 0, 50, args=(omega, tau, sigma))[0]
+    area += quad(_integrand_freq_real_low, -50, 0, args=(omega, tau, sigma))[0]
 
     return area
 
 
-def _integrate_process_time(args):
-    omega_i, tau_j, sigma = args
-    return quad(_integrand_time, -50, 50, args=(omega_i, tau_j, sigma))[0]
+def _integrate_correlation_c(t, tau, sigma):
+    res = []
+
+    for t_i, tau_i in product(t, tau):
+        c = (ctypes.c_double * 3)(t_i, tau_i, sigma)
+        user_data = ctypes.cast(ctypes.pointer(c), ctypes.c_void_p)
+
+        area = quad(LowLevelCallable(lib.logGaussianCorrelation, user_data), -np.infty, np.infty)[0]
+
+        res.append(area)
+
+    res = np.asanyarray(res).reshape((t.shape[0], tau.shape[0]))
+
+    return res
+
+
+def _integrate_process_time(omega, tau, sigma):
+    return quad(_integrand_time, -50, 50, args=(omega, tau, sigma), epsabs=1e-12, epsrel=1e-12)[0]
 
 
 def _integrand_time(u, t, tau, sigma):

src/nmreval/dsc/calibration.py

@@ -1,289 +0,0 @@
-import os
-import argparse
-import sys
-
-import numpy as np
-import matplotlib.pyplot as plt
-import scipy.interpolate
-from scipy.integrate import simps
-
-from ..io.dsc import DSCSample, Cyclohexane
-
-
-parser = argparse.ArgumentParser(description='Calibrate DSC data')
-parser.add_argument('sample', type=str, help='filename of DSC sample')
-parser.add_argument('empty', type=str, help='filename of empty pan')
-parser.add_argument('reference', help='filename of reference', type=str)
-parser.add_argument('--cooling', help='Show figure of found cooling rates', action='store_true')
-
-
-def evaluate(sample, empty, reference, ref_points=Cyclohexane, show_cooling=False):
-    sample = DSCSample(sample)
-    empty = DSCSample(empty)
-    reference = DSCSample(reference)
-    
-    if show_cooling:
-        fig, ax = plt.subplots()
-        print('\n')
-        for k, v in sample.cooling.items():
-            print('Plot run {} with cooling rate {} K/min'.format(k, v))
-            c = sample.flow_data(v, mode='c')
-            ax.plot(c[0], c[1], label=str(v)+' K/min')
-        ax.set_xlabel('T / K')
-        plt.legend()
-        plt.show()
-
-        return
-
-    run_list = []
-    if len(sample.heating) > 1:
-        run = None
-        print('\nMultiple heat rates found:')
-        for k, v in sample.heating.items():
-            print('  run {}: {} K/min'.format(k, v))
-        while run not in sample.heating:
-            # choose your own adventure!!!
-            value = input('\nPlease select a run (press Enter for all heat rates): ')
-            if value == '':
-                run_list = list(sample.heating.keys())
-                break
-            else:
-                run = int(value)
-                run_list = [run]
-    else:
-        run_list = list(sample.heating.keys())
-
-    for run in run_list:
-        rate = sample.heating[run]
-
-        print('\nProcessing heat rate {} K/min'.format(rate))
-
-        print('Load data of heating data')
-        len_sample = sample.length(run)
-
-        # sanity checks
-        try:
-            reference_data = reference.flow_data(rate)
-        except IndexError:
-            print('ERROR: Reference measurement has no heat rate {} K/min'.format(rate))
-            print('Stop evaluation')
-            sys.exit()
-
-        try:
-            run_baseline = empty.get_run(rate)
-        except ValueError:
-            print('ERROR: Empty measurement has no heat rate {} K/min'.format(rate))
-            print('Stop evaluation')
-            sys.exit()
-
-        len_baseline = empty.length(run_baseline)
-        if len_baseline != len_sample:
-            print('WARNING: measurements differ by {} points'.format(abs(len_baseline - len_sample)))
-            # max_length = min(len_baseline, len_sample)
-
-        sample_data = sample.flow_data(rate, length=None)
-        empty_data = empty.flow_data(rate, length=None)
-
-        # plot input data
-        fig1, ax1 = plt.subplots(2, 3, **{'figsize': (10, 6)})
-        ax1[0, 0].set_title('raw data')
-        ax1[0, 0].set_xlabel('T / K')
-
-        ax1[0, 0].plot(sample_data[0], sample_data[1], 'k-', label='Sample')
-        ax1[0, 0].plot(empty_data[0], empty_data[1], 'b-', label='Empty')
-        ax1[0, 0].plot(reference_data[0], reference_data[1], 'r-', label='Reference')
-        ax1[0, 0].legend()
-
-        print('Substract empty data\n')
-        sample_baseline = sample_data.copy()
-        empty_y = empty_data[1]
-        if len_sample != len_baseline:
-            with np.errstate(all='ignore'):
-                empty_y = scipy.interpolate.interp1d(empty_data[0], empty_data[1],
-                                                     fill_value='extrapolate')(sample_data[0])
-        sample_baseline[1] = sample_data[1] - empty_y
-
-        # plot baseline correction
-        ax1[0, 1].set_title('baseline correction')
-        ax1[0, 1].set_xlabel('T / K')
-
-        ax1[0, 1].plot(sample_data[0], sample_data[1], 'k--', label='Raw')
-        ax1[0, 1].plot(sample_baseline[0], sample_baseline[1], 'k-', label='Baseline corrected')
-        ax1[0, 1].plot(empty_data[0], empty_data[1], 'b-', label='Empty')
-        ax1[0, 1].legend()
-
-        print('Load isothermal data around heat rate')
-        mean_isotherms = []
-        for offset, where, ls in [(-1, 'low', '-'), (1, 'high', '--')]:
-            # read isotherms and baseline correct
-            len_baseline = empty.length(run_baseline+offset)
-            len_sample = sample.length(run+offset)
-            if len_baseline != len_sample:
-                print('WARNING: {} T isotherms differ by {} points'.format(where, abs(len_baseline-len_sample)))
-
-            max_length = min(len_baseline, len_sample)
-            isotherm_sample = sample.isotherm_data(run_baseline+offset, length=max_length)
-            isotherm_empty = empty.isotherm_data(run+offset, length=max_length)
-
-            isotherm_sample[1] -= isotherm_empty[1]
-
-            # get mean isotherm value
-            m = np.polyfit(isotherm_sample[0, 200:-200], isotherm_sample[1, 200:-200], 0)[0]
-            mean_isotherms.append(m)
-            print('Calculated {} heat flow: {:.4} mW'.format(where, m))
-
-            ax1[0, 2].plot(isotherm_sample[0], isotherm_sample[1], 'k--')
-
-        # calculate slope from difference between isotherms
-        slope = (mean_isotherms[1]-mean_isotherms[0]) / (sample_data[2, -1] - empty_data[2, 0])
-        print('Heat flow slope from isotherms: {:.4} per minute'.format(slope*60))
-
-        # calculate mean slope of heat flow at points in the beginning
-        slope_baseline = np.gradient(sample_baseline[1, int(4000/rate):int(9000/rate)],
-                                     sample_baseline[2, 300]-sample_baseline[2, 299]).mean()
-        print('Heat flow slope from initial heating: {:.4f} per minute\n'.format(slope_baseline*60))
-
-        drift_corrected = sample_baseline[1] - mean_isotherms[0] - (sample_baseline[2]-empty_data[2, 0])*slope
-        drift_from_slope = sample_baseline[1] - mean_isotherms[0] - (sample_baseline[2]-empty_data[2, 0])*slope_baseline
-
-        # plot
-        ax1[0, 2].axhline(mean_isotherms[0], linestyle=':')
-        ax1[0, 2].axhline(mean_isotherms[1], linestyle=':')
-
-        ax1[0, 2].plot(sample_baseline[2], sample_baseline[1], 'k-', label='Baseline corrected')
-        ax1[0, 2].plot(sample_baseline[2], drift_corrected, 'g-', label='Corrected (isotherm)')
-        ax1[0, 2].plot(sample_baseline[2], drift_from_slope, 'b-', label='Corrected (heating)')
-
-        ax1[0, 2].plot(sample_baseline[2], mean_isotherms[0] + (sample_baseline[2]-empty_data[2, 0])*slope, 'g--')
-        ax1[0, 2].plot(sample_baseline[2], mean_isotherms[0] + slope_baseline*(sample_baseline[2]-empty_data[2, 0]),
-                       'b--')
-
-        ax1[0, 2].plot(sample_baseline[2, int(4000/rate):int(9000/rate)],
-                       sample_baseline[1, int(4000/rate):int(9000/rate)], 'r--')
-
-        ax1[0, 2].set_title('time dependence')
-        ax1[0, 2].set_xlabel('t / s')
-        ax1[0, 2].legend()
-
-        melts = []
-        for i, (ref_temp, enthalpy) in enumerate(ref_points.transitions):
-            # region around reference peaks
-            t_low_lim = ref_temp - 15
-            t_high_lim = ref_temp + 15
-            low_border = np.argmin(np.abs(reference_data[0]-t_low_lim))
-            high_border = np.argmin(np.abs(reference_data[0]-t_high_lim))
-            ref_zoom = reference_data[:, low_border:high_border]
-            x_val = np.array([[ref_zoom[0, 0], 1],
-                              [ref_zoom[0, -1], 1]])
-            y_val = np.array([ref_zoom[1, 0],
-                              ref_zoom[1, -1]])
-            print('Baseline correct reference of %.2f transition' % ref_temp)
-            sol = np.linalg.solve(x_val, y_val)
-            ref_zoom[1] -= (ref_zoom[0] * sol[0] + sol[1])
-            peak_max = ref_zoom[:, np.argmax(ref_zoom[1])]
-            integration_limit = np.argmin(abs(ref_zoom[0]-peak_max[0]+3)), np.argmin(abs(ref_zoom[0]-peak_max[0]-3))
-
-            # substract baseline around reference peaks
-            x_val = np.array([[ref_zoom[0, integration_limit[0]], 1],
-                              [ref_zoom[0, integration_limit[1]], 1]])
-            y_val = np.array([ref_zoom[1, integration_limit[0]],
-                              ref_zoom[1, integration_limit[1]]])
-
-            print('Baseline correct reference of %.2f transition' % ref_temp)
-            sol = np.linalg.solve(x_val, y_val)
-            ref_zoom[1] -= (ref_zoom[0] * sol[0] + sol[1])
-
-            # calculate onset slope (use points at position of maximum gradient +/- 100/rate)
-            ref_grad = np.gradient(ref_zoom[1])
-            max_grad = np.argmax(ref_grad)
-
-            x_val = np.array([[ref_zoom[0, max_grad-int(100/rate)], 1],
-                              [ref_zoom[0, max_grad+int(100/rate)+1], 1]])
-            y_val = np.array([ref_zoom[1, max_grad-int(100/rate)],
-                              ref_zoom[1, max_grad+int(100/rate)+1]])
-            sol = np.linalg.solve(x_val, y_val)
-            onset = sol[0]*ref_zoom[0] + sol[1]
-
-            melts.append(-sol[1]/sol[0])
-
-            # plot
-            ax1[1, i].set_title(f'reference: {ref_temp:.2f}')
-            ax1[1, i].set_xlabel('T / K')
-
-            ax1[1, i].plot(reference_data[0], reference_data[1], 'r-')
-            ax1[1, i].plot(ref_zoom[0, max_grad], ref_zoom[0, max_grad], 'kx')
-            ax1[1, i].plot(ref_zoom[0], onset, 'k--')
-            ax1[1, i].axhline(0, color='k', linestyle='--')
-
-            ax1[1, i].set_xlim(ref_zoom[0, integration_limit[0]], ref_zoom[0, integration_limit[1]])
-            ax1[1, i].set_ylim(-max(ref_zoom[1])/10, max(ref_zoom[1])*1.1)
-
-            print('Onset of transition: %.2f K found at %.2f' % (ref_temp, melts[-1]))
-            if enthalpy is not None:
-                # integrate over low temperature peak to calibrate y axis
-                # delta H in J/g: Integrate Peak over time and divide by weight
-                area = 1e-3 * simps(ref_zoom[1, integration_limit[0]:integration_limit[1]],
-                                    ref_zoom[2, integration_limit[0]:integration_limit[1]],
-                                    even='avg')
-                calib_y_axis = enthalpy / (area / reference.weight)
-                print("Calibration factor of peak: %f\n" % calib_y_axis)
-
-                sample_baseline[1] *= calib_y_axis
-
-        fig1.delaxes(ax1[1, 2])
-        fig1.tight_layout()
-
-        plt.show()
-
-        # give a choice how to compensate for long-time drift
-        mode = None
-        while mode not in ['i', 'h']:
-            mode = input('\nUse [i]sotherms or initial [h]eating for long-time correction? (Default: i) ')
-            if mode == '':
-                mode = 'i'
-
-        if mode == 'h':
-            print('\nCorrect slope from initial heating')
-            sample_baseline[1] = drift_from_slope
-        else:
-            print('\nCorrect slope from isotherm')
-            sample_baseline[1] = drift_corrected
-
-        # calibrate T axis
-        print('\nCalibrate temperature')
-        real_trans = np.array([temp for (temp, _) in ref_points.transitions])
-        t_vals = np.array([[melts[0], 1],
-                           [melts[1], 1]])
-        calibration_temp = np.linalg.solve(t_vals, real_trans)
-        print('T_real = {:.4f} * T_meas {:+.4f}'.format(*calibration_temp))
-
-        sample_baseline[0] = calibration_temp[0] * sample_baseline[0] + calibration_temp[1]
-
-        print('Convert to capacity')
-        cp = sample_baseline[1] * 60. / rate / sample.weight / 1000.
-        if sample.weight is None:
-            raise ValueError('No sample weight given')
-
-        # plot final results in separate figure
-        fig2, ax2 = plt.subplots()
-        ax2.set_title('{} K/min: Heat flow vs. heat capacity (close to cont.)'.format(rate))
-        ax2.set_xlabel('Temperature / K')
-
-        ax2.plot(sample_baseline[0], sample_baseline[1], label='heat flow')
-        ax2.plot(sample_baseline[0], cp, label='heat capacity')
-
-        plt.legend()
-        plt.show()
-
-        outname = os.path.splitext(sample.name)[0] + '_' + str(rate) + 'K-min.dat'
-        header = 'Made with version: {}\n'.format(__version__)
-        header += 'T/K\tCp/J/(gK)\theat flow/mW'
-
-        print()
-        print('Save to', outname)
-        np.savetxt(outname, np.c_[sample_baseline[0], cp, sample_baseline[1]], header=header)
-
-
-if __name__ == '__main__':
-    args = parser.parse_args()
-    evaluate(args.sample, args.empty, args.reference, show_cooling=args.cooling)

src/nmreval/dsc/dsc_calibration_fast_neu.py

@@ -1,292 +0,0 @@
-from __future__ import annotations
-
-__version__ = '0.1.2'
-
-import os
-from argparse import ArgumentParser
-from pathlib import Path
-import sys
-import numpy as np
-import matplotlib.pyplot as plt
-from scipy.integrate import simps
-
-from nmreval.io.dsc import DSCReader, Cyclohexane, ReferenceValue
-
-parser = ArgumentParser(description='Calibrate DSC data')
-parser.add_argument('sample', type=str, help='filename of DSC sample')
-parser.add_argument('empty', type=str, help='filename of empty pan')
-parser.add_argument('reference', help='filename of reference', type=str)
-parser.add_argument('--cooling', help='Plot found cooling rates', action='store_true')
-
-
-def evaluate(sample: str|Path, empty: str|Path, reference: str|Path,
-             ref_points: ReferenceValue = Cyclohexane, show_cooling: bool = False):
-
-    sample = DSCReader(sample)
-    empty = DSCReader(empty)
-    reference = DSCReader(reference)
-    print(sample)
-
-    if show_cooling:
-        fig, ax = plt.subplots()
-        print('\n')
-        for k, v in sample.cooling.items():
-            print('Plot run {} with cooling rate {} K/min'.format(k, v))
-            c = sample.flow_data(v, mode='c')
-            ax.plot(c[0], c[1], label=str(v)+' K/min')
-        ax.set_xlabel('T / K')
-        plt.legend()
-        plt.show()
-
-        return
-
-    run_list = []
-    if len(sample.heating) > 1:
-        run = None
-        print('\nMultiple heat rates found:')
-        for k, v in sample.heating.items():
-            print('  run {}: {} K/min'.format(k, v))
-        while run not in sample.heating:
-            # choose your own adventure!!!
-            value = input('\nPlease select a run (press Enter for all heat rates): ')
-            if value == '':
-                run_list = list(sample.heating.keys())
-                break
-            else:
-                run = int(value)
-                run_list = [run]
-    else:
-        run_list = list(sample.heating.keys())
-
-    for run in run_list:
-        rate = sample.heating[run]
-
-        print('\nProcessing heat rate {} K/min'.format(rate))
-
-        print('Load data of heating data')
-        len_sample = sample.length(run)
-
-        # sanity checks
-        try:
-            reference_data = reference.flow_data(rate)
-        except IndexError:
-            print('ERROR: Reference measurement has no heat rate {} K/min'.format(rate))
-            print('Stop evaluation')
-            sys.exit()
-
-        try:
-            run_baseline = empty.get_run(rate)
-        except ValueError:
-            print('ERROR: Empty measurement has no heat rate {} K/min'.format(rate))
-            print('Stop evaluation')
-            sys.exit()
-
-        len_baseline = empty.length(run_baseline)
-        max_length = None
-        if len_baseline != len_sample:
-            print('WARNING: measurements differ by {} points'.format(abs(len_baseline - len_sample)))
-            max_length = min(len_baseline, len_sample)
-
-        sample_data = sample.flow_data(rate, length=max_length)
-        empty_data = empty.flow_data(rate, length=max_length)
-
-        # plot input data
-        fig1, ax1 = plt.subplots(2, 3, **{'figsize': (10, 6)})
-        ax1[0, 0].set_title('raw data')
-        ax1[0, 0].set_xlabel('T / K')
-
-        ax1[0, 0].plot(sample_data[0], sample_data[1], 'k-', label='Sample')
-        ax1[0, 0].plot(empty_data[0], empty_data[1], 'b-', label='Empty')
-        ax1[0, 0].plot(reference_data[0], reference_data[1], 'r-', label='Reference')
-        ax1[0, 0].legend()
-
-        print('Substract empty data')
-        sample_baseline = sample_data.copy()
-        sample_baseline[1] = sample_data[1] - empty_data[1]
-
-        # plot baseline correction
-        ax1[0, 1].set_title('baseline correction')
-        ax1[0, 1].set_xlabel('T / K')
-
-        ax1[0, 1].plot(sample_data[0], sample_data[1], 'k--', label='Raw')
-        ax1[0, 1].plot(sample_baseline[0], sample_baseline[1], 'k-', label='Baseline corrected')
-        ax1[0, 1].plot(empty_data[0], empty_data[1], 'b-', label='Empty')
-        ax1[0, 1].legend()
-
-        print('Load isothermal data around heat rate')
-        mean_isotherms = []
-        for offset, where, ls in [(-1, 'low', '-'), (1, 'high', '--')]:
-            # read isotherms and baseline correct
-            len_baseline = empty.length(run_baseline+offset)
-            len_sample = sample.length(run+offset)
-            if len_baseline != len_sample:
-                print('WARNING: {} T isotherms differ by {} points'.format(where, abs(len_baseline-len_sample)))
-
-            max_length = min(len_baseline, len_sample)
-            isotherm_sample = sample.isotherm_data(run_baseline+offset, length=max_length)
-            isotherm_empty = empty.isotherm_data(run+offset, length=max_length)
-
-            isotherm_sample[1] -= isotherm_empty[1]
-
-            # get mean isotherm value
-            m = np.polyfit(isotherm_sample[0, 200:-200], isotherm_sample[1, 200:-200], 0)[0]
-            mean_isotherms.append(m)
-            print('Calculated {} heat flow: {} mW'.format(where, m))
-
-            ax1[0, 2].plot(isotherm_sample[0], isotherm_sample[1], 'k--')
-
-        # calculate slope from difference between isotherms
-        slope = (mean_isotherms[1]-mean_isotherms[0]) / (sample_data[2, -1] - empty_data[2, 0])
-        print('Heat flow slope from isotherms: {} per minute'.format(slope*60))
-
-        # calculate mean slope of heat flow at points in the beginning
-        slope_baseline = np.gradient(sample_baseline[1, int(4000/rate):int(9000/rate)],
-                                     sample_baseline[2, 300]-sample_baseline[2, 299]).mean()
-        print('Heat flow slope from initial heating: {} per minute'.format(slope_baseline*60))
-
-        drift_corrected = sample_baseline[1] - mean_isotherms[0] - (sample_baseline[2]-empty_data[2, 0])*slope
-        drift_from_slope = sample_baseline[1] - mean_isotherms[0] - (sample_baseline[2]-empty_data[2, 0])*slope_baseline
-
-        # plot
-        ax1[0, 2].axhline(mean_isotherms[0], linestyle=':')
-        ax1[0, 2].axhline(mean_isotherms[1], linestyle=':')
-
-        ax1[0, 2].plot(sample_baseline[2], sample_baseline[1], 'k-', label='Baseline corrected')
-        ax1[0, 2].plot(sample_baseline[2], drift_corrected, 'g-', label='Corrected (isotherm)')
-        ax1[0, 2].plot(sample_baseline[2], drift_from_slope, 'b-', label='Corrected (heating)')
-
-        ax1[0, 2].plot(sample_baseline[2], mean_isotherms[0] + (sample_baseline[2]-empty_data[2, 0])*slope, 'g--')
-        ax1[0, 2].plot(sample_baseline[2], mean_isotherms[0] + slope_baseline*(sample_baseline[2]-empty_data[2, 0]),
-                       'b--')
-
-        ax1[0, 2].plot(sample_baseline[2, int(4000/rate):int(9000/rate)],
-                       sample_baseline[1, int(4000/rate):int(9000/rate)], 'r--')
-
-        ax1[0, 2].set_title('time dependence')
-        ax1[0, 2].set_xlabel('t / s')
-        ax1[0, 2].legend()
-
-        melts = []
-        for i, (trans_temp, enthalpy) in enumerate(ref_points.transitions):
-            print(trans_temp, enthalpy)
-
-            # region around reference peaks
-            # NOTE: limits are hard coded for cyclohexane, other references need other limits
-            low_border = np.argmin(abs(reference_data[0]-(trans_temp-15)))
-            high_border = np.argmin(abs(reference_data[0]-(trans_temp+15)))
-            ref_zoom = reference_data[:, low_border:high_border]
-            x_val = np.array([[ref_zoom[0, 0], 1],
-                              [ref_zoom[0, -1], 1]])
-            y_val = np.array([ref_zoom[1, 0],
-                              ref_zoom[1, -1]])
-            print('Baseline correct reference of {} transition'.format(trans_temp))
-            sol = np.linalg.solve(x_val, y_val)
-            ref_zoom[1] -= (ref_zoom[0] * sol[0] + sol[1])
-            peak_max = ref_zoom[:, np.argmax(ref_zoom[1])]
-            integration_limit = np.argmin(abs(ref_zoom[0]-peak_max[0]+3)), np.argmin(abs(ref_zoom[0]-peak_max[0]-3))
-
-            # substract baseline around reference peaks
-            x_val = np.array([[ref_zoom[0, integration_limit[0]], 1],
-                              [ref_zoom[0, integration_limit[1]], 1]])
-            y_val = np.array([ref_zoom[1, integration_limit[0]],
-                              ref_zoom[1, integration_limit[1]]])
-
-            print('Baseline correct reference of {} transition'.format(trans_temp))
-            sol = np.linalg.solve(x_val, y_val)
-            ref_zoom[1] -= (ref_zoom[0] * sol[0] + sol[1])
-
-            # calculate onset slope (use points at position of maximum gradient +/- 100/rate)
-            ref_grad = np.gradient(ref_zoom[1])
-            max_grad = np.argmax(ref_grad)
-
-            x_val = np.array([[ref_zoom[0, max_grad-int(100/rate)], 1],
-                              [ref_zoom[0, max_grad+int(100/rate)+1], 1]])
-            y_val = np.array([ref_zoom[1, max_grad-int(100/rate)],
-                              ref_zoom[1, max_grad+int(100/rate)+1]])
-            sol = np.linalg.solve(x_val, y_val)
-            onset = sol[0]*ref_zoom[0] + sol[1]
-
-            melts.append(-sol[1]/sol[0])
-
-            # plot
-            ax1[1, i].set_title('reference: {:.2f} K'.format(trans_temp))
-            ax1[1, i].set_xlabel('T / K')
-
-            ax1[1, i].plot(reference_data[0], reference_data[1], 'r-')
-            ax1[1, i].plot(ref_zoom[0, max_grad], ref_zoom[0, max_grad], 'kx')
-            ax1[1, i].plot(ref_zoom[0], onset, 'k--')
-            ax1[1, i].axhline(0, color='k', linestyle='--')
-
-            ax1[1, i].set_xlim(ref_zoom[0, integration_limit[0]], ref_zoom[0, integration_limit[1]])
-            ax1[1, i].set_ylim(-max(ref_zoom[1])/10, max(ref_zoom[1])*1.1)
-
-            print('Onset of transition: {:.2f} K, should be at {:.2f}'.format(melts[-1], trans_temp))
-            if enthalpy is not None:
-                # integrate over low temperature peak to calibrate y axis
-                # NOTE: again, this is only valid for cyclohexane
-                # delta H in J/g: Integrate Peak over time and divide by weight
-                area = 1e-3 * simps(ref_zoom[1, integration_limit[0]:integration_limit[1]],
-                                    ref_zoom[2, integration_limit[0]:integration_limit[1]],
-                                    even='avg')
-                calib_y_axis = enthalpy / (area / reference.weight)
-                print("Calibration factor of peak: {}".format(calib_y_axis))
-
-                sample_baseline[1] *= calib_y_axis
-
-        fig1.delaxes(ax1[1, 2])
-        fig1.tight_layout()
-
-        plt.show()
-
-        # give a choice how to compensate for long-time drift
-        mode = None
-        while mode not in ['i', 'h']:
-            mode = input('\nUse [i]sotherms or initial [h]eating for long-time correction? (Default: i) ')
-            if mode == '':
-                mode = 'i'
-
-        if mode == 'h':
-            print('\nCorrect slope from initial heating')
-            sample_baseline[1] = drift_from_slope
-        else:
-            print('\nCorrect slope from isotherm')
-            sample_baseline[1] = drift_corrected
-
-        # calibrate T axis
-        print('\nCalibrate temperature')
-        real_trans = np.array([ref_points.transition1, ref_points.transition2])
-        t_vals = np.array([[melts[0], 1],
-                           [melts[1], 1]])
-        calibration_temp = np.linalg.solve(t_vals, real_trans)
-        print('T_real = {:.4f} * T_meas {:+.4f}'.format(*calibration_temp))
-
-        sample_baseline[0] = calibration_temp[0] * sample_baseline[0] + calibration_temp[1]
-
-        print('Convert to capacity')
-        cp = sample_baseline[1] * 60. / rate / sample.weight / 1000.
-        if sample.weight is None:
-            raise ValueError('No sample weight given')
-
-        # plot final results in separate figure
-        fig2, ax2 = plt.subplots()
-        ax2.set_title('{} K/min: Heat flow vs. heat capacity (close to cont.)'.format(rate))
-        ax2.set_xlabel('Temperature / K')
-
-        ax2.plot(sample_baseline[0], sample_baseline[1], label='heat flow')
-        ax2.plot(sample_baseline[0], cp, label='heat capacity')
-
-        plt.legend()
-        plt.show()
-
-        outname = os.path.splitext(sample.name)[0] + '_' + str(rate) + 'K-min.dat'
-        header = 'Made with version: {}\n'.format(__version__)
-        header += 'T/K\tCp/J/(gK)\theat flow/mW'
-
-        print()
-        print('Save to', outname)
-        np.savetxt(outname, np.c_[sample_baseline[0], cp, sample_baseline[1]], header=header)
-
-
-if __name__ == '__main__':
-    args = parser.parse_args()
-    evaluate(args.sample, args.empty, args.reference, show_cooling=args.cooling)

src/nmreval/dsc/hodge.py

@@ -0,0 +1,27 @@
+import numpy as np
+from scipy.stats import linregress
+
+from nmreval.data import Points
+from nmreval.fit.minimizer import FitRoutine
+from nmreval.fit.result import FitResult
+from nmreval.lib.utils import ArrayLike
+from nmreval.models import Arrhenius
+from nmreval.utils import kB
+
+
+def tau_hodge(tg: ArrayLike, rate: ArrayLike) -> (Points, FitResult):
+    rate = np.asanyarray(rate)
+    tg = np.asanyarray(tg)
+    fitter = FitRoutine()
+    fitter.set_model(Arrhenius)
+    d = fitter.add_data(1000/tg, rate, we='y')
+
+    init = linregress(1000/tg, np.log(rate))
+
+    d.set_parameter([np.exp(init.intercept), 1000*init.slope*kB], fun_kwargs={'invt': 'invt1000'})
+
+    res = fitter.run()[0]
+    de = res.parameter['E_{A}']
+    tau = kB*tg**2/np.abs(de.value)/rate*60
+
+    return Points(x=1000/tg, y=tau, y_err=tau*de.error/np.abs(de.value), name='Hodge'), res

src/nmreval/dsc/tnmh_model.py

@@ -0,0 +1,46 @@
+import numpy as np
+
+from nmreval.utils.constants import R_joule as R
+
+
+class TNMH:
+    type = 'DSC'
+    name = 'TNMH model'
+    equation = r''
+    params = [r'\tau_{g}', 'x', r'\beta', r'\Delta H', 'T_{g}', 'rate']
+    bounds = [(0, None), (0, 1), (0, 1), (0, None), (0, None), (0, None)]
+
+    @staticmethod
+    def func(x: np.ndarray, tau_g: float, xx: float, beta: float, energy: float, tg: float, rate: float) -> np.ndarray:
+        model_temp = np.r_[x[::-1], x[1:]]
+
+        curve = TNMH.tnm_function(model_temp, tau_g, xx, beta, energy, tg, rate)[x.size - 1:]
+        res = np.gradient(curve, x)
+
+        return res
+
+    @staticmethod
+    def tnm_function(x: np.ndarray, tau_g: float, xx: float, beta: float, energy: float, tg: float, rate: float) -> np.ndarray:
+        step = x.size
+
+        Tf = np.empty(step)
+        Tf[0] = x[0]
+
+        delta_temp = np.diff(x)
+        delta_time = np.abs(delta_temp) * 60 / rate
+
+        tau = np.empty(step)
+        dt_by_tau = np.zeros(step)
+        temp_0 = x[0]
+
+        for i in range(0, step - 1):
+            tau[i] = TNMH.relax(x[i+1], Tf[i], tau_g, tg, energy, xx)
+            dt_by_tau[:i] += delta_time[i] / tau[i]
+            Tf[i + 1] = np.sum(delta_temp[:i] * (1 - np.exp(-dt_by_tau[:i] ** beta))) + temp_0
+
+        return Tf
+
+    @staticmethod
+    def relax(t, tf, tau_g, t_glass, ea, x):
+        h = ea/R
+        return tau_g * np.exp((x*h / t) + ((1 - x) * h / tf) - h / t_glass)

src/nmreval/fit/_meta.py

@@ -24,12 +24,13 @@ class ModelFactory:
             param_len.append(len(func['func'].params))
 
             if func['children']:
-                right, _, _ = ModelFactory.create_from_list(func['children'], left=func['func'], left_cnt=func['pos'],
+                right, _, _ = ModelFactory.create_from_list(func['children'], left_cnt=func['pos'],
                                                             func_order=func_order, param_len=param_len)
                 right_cnt = None
+                right = MultiModel(func['func'], right, func['children'][0]['op'], left_idx=func['cnt'], right_idx=None)
             else:
                 right = func['func']
-                right_cnt = func['pos']
+                right_cnt = func['cnt']
 
             if left is None:
                 left = right
@@ -46,7 +47,13 @@ class MultiModel:
     str_op = {'+': operator.add, '*': operator.mul, '-': operator.sub, '/': operator.truediv}
     int_op = {0: operator.add, 1: operator.mul, 2: operator.sub, 3: operator.truediv}
 
-    def __init__(self, left: Any, right: Any, op: str | Callable | int = '+', left_idx=0, right_idx=1):
+    def __init__(self,
+                 left: Any,
+                 right: Any,
+                 op: str | Callable | int = '+',
+                 left_idx: int | None = 0,
+                 right_idx: int | None = 1,
+                 ):
         self._left = left
         self._right = right
 
@@ -68,6 +75,7 @@ class MultiModel:
         self._kwargs_right = {}
         self._kwargs_left = {}
         self.fun_kwargs = {}
+        self.idx = (left_idx, right_idx)
 
         # mapping kwargs to kwargs of underlying functions
         self._ext_int_kw = {}
@@ -178,13 +186,13 @@ class MultiModel:
         if isinstance(self._left, MultiModel):
             yield from self._left.sub_name()
         elif hasattr(self._left, 'name'):
-            yield self._left.name
+            yield f'{self._left.name}({self.idx[0]})'
         else:
             yield self.name + '(lhs)'
 
         if isinstance(self._right, MultiModel):
             yield from self._right.sub_name()
         elif hasattr(self._right, 'name'):
-            yield self._right.name
+            yield f'{self._right.name}({self.idx[1]})'
         else:
             yield self.name + '(rhs)'

src/nmreval/fit/data.py

@@ -1,7 +1,9 @@
+from __future__ import annotations
+
 import numpy as np
 
 from .model import Model
-from .parameter import Parameters
+from .parameter import Parameters, Parameter
 
 
 class Data(object):
@@ -11,27 +13,27 @@ class Data(object):
         if self.y.shape[0] != self.x.shape[0]:
             raise ValueError(f'x and y have different lengths {self.x.shape[0]} and {self.y.shape[0]}')
 
-        self.we = self._calc_weights(we)
+        self.we, self.we_string = self._calc_weights(we)
         self.idx = idx
         self.model = None
         self.minimizer = None
         self.parameter = Parameters()
-        self.para_keys = None
+        self.para_keys: list = []
         self.fun_kwargs = {}
 
     def __len__(self):
         return self.y.shape[0]
 
-    def _calc_weights(self, we):
-        if we is None:
-            return 1.
-
-        if isinstance(we, str):
-            if we == 'y2':
-                we_func = lambda yy: 1. / yy**2
-            elif we.lower() == 'none':
+    def _calc_weights(self, we: str | np.ndarray | None) -> tuple[np.ndarray, str]:
+        if isinstance(we, str) or we is None:
+            if we is None or we.lower() == 'none':
+                we_string = 'None'
                 we_func = lambda yy: np.ones_like(len(yy))
+            elif we == 'y2':
+                we_string = we
+                we_func = lambda yy: 1. / yy**2
             else:
+                we_string = we
                 we_func = lambda yy: 1. / np.abs(yy)
 
             if np.iscomplexobj(self.y):
@@ -40,6 +42,7 @@ class Data(object):
                 weights = we_func(self.y)
 
         else:
+            we_string = 'yerr'  # This is pure speculation that array equals error
             we = 1. / np.asarray(we)
             if np.iscomplexobj(self.y):
                 if np.iscomplexobj(we):
@@ -51,7 +54,7 @@ class Data(object):
 
         weights[weights == np.inf] = np.finfo(float).max
 
-        return weights
+        return weights, we_string
 
     def set_model(self, func, *args, **kwargs):
         if isinstance(func, Model):
@@ -68,12 +71,19 @@ class Data(object):
     def get_model(self):
         return self.model
 
-    def set_parameter(self, parameter, var=None, ub=None, lb=None,
-                      default_bounds=False, fun_kwargs=None):
+    def set_parameter(self,
+                      values: list[float | Parameter],
+                      *,
+                      var: list[bool] = None,
+                      ub: list[float] = None,
+                      lb: list[float] = None,
+                      default_bounds: bool = False,
+                      fun_kwargs: dict = None
+                      ):
         """
         Creates parameter for this data.
         If no Model is available, it falls back to the model
-        :param parameter: list of parameters
+        :param values: list of parameters
         :param var: list of boolean or boolean; False fixes parameter at given list index.
                     Single value is broadcast to all parameter
         :param ub: list of upper boundaries or float; Single value is broadcast to all parameter.
@@ -87,23 +97,46 @@ class Data(object):
         model = self.model
         if model is None:
             # Data has no unique
-            if self.minimizer is None:
-                model = None
-            else:
+            if self.minimizer is not None:
                 model = self.minimizer.fit_model
-                self.fun_kwargs.update(model.fun_kwargs)
 
         if model is None:
             raise ValueError('No model found, please set model before parameters')
 
-        if default_bounds:
+        if len(values) != len(model.params):
+            raise ValueError('Number of given parameter does not match number of model parameters')
+
+        is_parameter = [isinstance(v, Parameter) for v in values]
+        if all(is_parameter):
+            for p_i in values:
+                key = f"p{next(Parameters.parameter_counter)}"
+                self.parameter.add_parameter(key, p_i)
+        elif any(is_parameter):
+            raise ValueError('list of parameter are not all float of Parameter')
+
+        else:
+            if var is None:
+                var = [True] * len(values)
+
             if lb is None:
-                lb = model.lb
+                if default_bounds:
+                    lb = model.lb
+                else:
+                    lb = [None] * len(values)
+
             if ub is None:
-                ub = model.ub
+                if default_bounds:
+                    ub = model.ub
+                else:
+                    ub = [None] * len(values)
 
-        self.para_keys = self.parameter.add_parameter(parameter, var=var, lb=lb, ub=ub)
+            arg_names = ['name', 'value', 'var', 'lb', 'ub']
+            for parameter_arg in zip(model.params, values, var, lb, ub):
+                self.parameter.add(**{arg_name: arg_value for arg_name, arg_value in zip(arg_names, parameter_arg)})
 
+        self.para_keys = list(self.parameter.keys())
+
+        self.fun_kwargs.update(model.fun_kwargs)
         if fun_kwargs is not None:
             self.fun_kwargs.update(fun_kwargs)
 
@@ -123,6 +156,18 @@ class Data(object):
         else:
             return [p.value for p in self.minimizer.parameters[self.parameter]]
 
+    def replace_parameter(self, key: str, parameter: Parameter) -> None:
+        tobereplaced = None
+        for k, v in self.parameter.items():
+            if v.name == parameter.name:
+                tobereplaced = k
+                break
+
+        if tobereplaced is None:
+            raise KeyError(f'Global parameter {key} not found in list of parameters')
+        self.para_keys[self.para_keys.index(tobereplaced)] = key
+        self.parameter.replace_parameter(tobereplaced, key, parameter)
+
     def cost(self, p):
         """
         Cost function :math:`y-f(p, x)`

src/nmreval/fit/minimizer.py

@@ -1,3 +1,5 @@
+from __future__ import annotations
+
 import warnings
 from itertools import product
 
@@ -14,21 +16,81 @@ from .result import FitResultCreator
 
 __all__ = ['FitRoutine', 'FitAbortException']
 
+from ..lib.logger import logger
+
 
 class FitAbortException(Exception):
     pass
 
 
+# COST FUNCTIONS: f(x) - y (least_square, minimize), and f(x) (ODR)
+def _cost_scipy_glob(p: list[float], data: list[Data], varpars: list[str], used_pars: list[list[str]]):
+    # replace values
+    for keys, values in zip(varpars, p):
+        for data_i in data:
+            if keys in data_i.parameter.keys():
+                # TODO move this to scaled_value setter
+                data_i.parameter[keys].scaled_value = values
+                data_i.parameter[keys].namespace[keys] = data_i.parameter[keys].value
+    r = []
+    # unpack parameter and calculate y values and concatenate all
+    for values, p_idx in zip(data, used_pars):
+        actual_parameters = [values.parameter[keys].value for keys in p_idx]
+        r = np.r_[r, values.cost(actual_parameters)]
+
+    return r
+
+
+def _cost_scipy(p, data, varpars, used_pars):
+    for keys, values in zip(varpars, p):
+        data.parameter[keys].scaled_value = values
+        data.parameter[keys].namespace[keys] = data.parameter[keys].value
+
+    actual_parameters = [data.parameter[keys].value for keys in used_pars]
+    return data.cost(actual_parameters)
+
+
+def _cost_odr(p: list[float], data: Data, varpars: list[str], used_pars: list[str], fitmode: int=0):
+    for keys, values in zip(varpars, p):
+        data.parameter[keys].scaled_value = values
+        data.parameter[keys].namespace[keys] = data.parameter[keys].value
+
+    actual_parameters = [data.parameter[keys].value for keys in used_pars]
+
+    return data.func(actual_parameters, data.x)
+
+
+def _cost_odr_glob(p: list[float], data: list[Data], var_pars: list[str], used_pars: list[str]):
+    # replace values
+    for data_i in data:
+        _update_parameter(data_i, var_pars, p)
+
+    r = []
+    # unpack parameter and calculate y values and concatenate all
+    for values, p_idx in zip(data, used_pars):
+        actual_parameters = [values.parameter[keys].value for keys in p_idx]
+        r = np.r_[r, values.func(actual_parameters, values.x)]
+
+    return r
+
+
+def _update_parameter(data: Data, varied_keys: list[str], parameter: list[float]):
+    for keys, values in zip(varied_keys, parameter):
+        if keys in data.parameter.keys():
+            data.parameter[keys].scaled_value = values
+            data.parameter[keys].namespace[keys] = data.parameter[keys].value
+
+
 class FitRoutine(object):
     def __init__(self, mode='lsq'):
-        self._fitmethod = mode
+        self.fitmethod = mode
         self.data = []
         self.fit_model = None
         self._no_own_model = []
-        self.parameter = Parameters()
         self.result = []
         self.linked = []
         self._abort = False
+        self.step = 0
 
     def add_data(self, x, y=None, we=None, idx=None):
         if isinstance(x, Data):
@@ -78,29 +140,27 @@ class FitRoutine(object):
 
         return self.fit_model
 
-    def set_link_parameter(self, parameter: tuple, replacement: tuple):
+    def set_link_parameter(self, dismissed_param: tuple[Model | Data, str], replacement: tuple[Model, str]):
         if isinstance(replacement[0], Model):
-            if replacement[1] not in replacement[0].global_parameter:
-                raise KeyError(f'Parameter at pos {replacement[1]} of '
-                               f'model {str(replacement[0])} is not global')
+            if replacement[1] not in replacement[0].parameter:
+                raise KeyError(f'Parameter {replacement[1]} of '
+                               f'model {replacement[0]} is not global')
 
-        if isinstance(parameter[0], Model):
-            warnings.warn(f'Replaced parameter at pos {parameter[1]} in {str(parameter[0])} '
+        if isinstance(dismissed_param[0], Model):
+            warnings.warn(f'Replaced parameter {dismissed_param[1]} in {dismissed_param[0]} '
                           f'becomes global with linkage.')
 
-        self.linked.append((*parameter, *replacement))
+        self.linked.append((*dismissed_param, *replacement))
 
     def prepare_links(self):
         self._no_own_model = []
-        self.parameter = Parameters()
         _found_models = {}
         linked_sender = {}
 
         for v in self.data:
             linked_sender[v] = set()
-            self.parameter.update(v.parameter.copy())
 
-            # set temporaray model
+            # set temporary model
             if v.model is None:
                 v.model = self.fit_model
                 self._no_own_model.append(v)
@@ -108,8 +168,6 @@ class FitRoutine(object):
             # register model
             if v.model not in _found_models:
                 _found_models[v.model] = []
-                m_param = v.model.parameter.copy()
-                self.parameter.update(m_param)
 
             _found_models[v.model].append(v)
 
@@ -117,24 +175,21 @@ class FitRoutine(object):
                 linked_sender[v.model] = set()
 
         linked_parameter = {}
-        for par, par_parm, repl, repl_par in self.linked:
-            if isinstance(par, Data):
-                if isinstance(repl, Data):
-                    linked_parameter[par.para_keys[par_parm]] = repl.para_keys[repl_par]
-                else:
-                    linked_parameter[par.para_keys[par_parm]] = repl.global_parameter[repl_par]
+        for dismiss_model, dismiss_param, replace_model, replace_param in self.linked:
+            linked_sender[replace_model].add(dismiss_model)
+            linked_sender[replace_model].add(replace_model)
 
+            replace_key = replace_model.parameter.get_key(replace_param)
+            dismiss_key = dismiss_model.parameter.get_key(dismiss_param)
+
+            if isinstance(replace_model, Data):
+                linked_parameter[dismiss_key] = replace_key
             else:
-                if isinstance(repl, Data):
-                    par.global_parameter[par_parm] = repl.para_keys[repl_par]
-                else:
-                    par.global_parameter[par_parm] = repl.global_parameter[repl_par]
-
-            linked_sender[repl].add(par)
-            linked_sender[par].add(repl)
+                p = dismiss_model.set_global_parameter(dismiss_param, replace_key)
+                p._expr_disp = replace_param
 
         for mm, m_data in _found_models.items():
-            if mm.global_parameter:
+            if mm.parameter:
                 for dd in m_data:
                     linked_sender[mm].add(dd)
                     linked_sender[dd].add(mm)
@@ -163,15 +218,16 @@ class FitRoutine(object):
             self.find_paths(neighbor, graph, coupled_nodes, visited_nodes)
 
     def abort(self):
-        print('ABORT ???')
+        logger.info('Fit aborted by user')
         self._abort = True
 
-    def run(self, mode='lsq'):
+    def run(self, mode: str = None):
         self._abort = False
-        self.parameter = Parameters()
+
+        if mode is None:
+            mode = self.fitmethod
 
         fit_groups, linked_parameter = self.prepare_links()
-
         for data_groups in fit_groups:
             if len(data_groups) == 1 and not self.linked:
                 data = data_groups[0]
@@ -202,17 +258,32 @@ class FitRoutine(object):
 
         self.unprep_run()
 
+        for r in self.result:
+            r.pprint()
+
         return self.result
 
+    def make_preview(self, x: np.ndarray) -> list[np.ndarray]:
+        y_pred = []
+        fit_groups, linked_parameter = self.prepare_links()
+        for data_groups in fit_groups:
+            data = data_groups[0]
+            actual_parameters = [p.value for p in data.parameter.values()]
+            y_pred.append(data.func(actual_parameters, x))
+
+        return y_pred
+
     def _prep_data(self, data):
         if data.get_model() is None:
             data._model = self.fit_model
             self._no_own_model.append(data)
 
+        # data.parameter.prepare_bounds()
+
         return self._prep_parameter(data.parameter)
 
     @staticmethod
-    def _prep_parameter(parameter):
+    def _prep_parameter(parameter: Parameters):
         vals = []
         var_pars = []
         for p_k, v_k in parameter.items():
@@ -224,29 +295,26 @@ class FitRoutine(object):
 
         return pp, lb, ub, var_pars
 
-    def _prep_global(self, data_group, linked):
+    @staticmethod
+    def _prep_global(data_group: list[Data], linked):
         p0 = []
         lb = []
         ub = []
         var = []
         data_pars = []
 
-        # loopyloop over data that belong to one fit (linked or global)
+        # loopy-loop over data that belong to one fit (linked or global)
         for data in data_group:
+            # is parameter replaced by global parameter?
+            for k, v in data.model.parameter.items():
+                data.replace_parameter(k, v)
+
+            # data.parameter.prepare_bounds()
+
             actual_pars = []
-            for i, (p_k, v_k) in enumerate(data.parameter.items()):
+            for i, p_k in enumerate(data.para_keys):
                 p_k_used = p_k
-                v_k_used = v_k
-
-                # is parameter replaced by global parameter?
-                if i in data.model.global_parameter:
-                    p_k_used = data.model.global_parameter[i]
-                    v_k_used = self.parameter[p_k_used]
-
-                # links trump global parameter
-                if p_k_used in linked:
-                    p_k_used = linked[p_k_used]
-                    v_k_used = self.parameter[p_k_used]
+                v_k_used = data.parameter[p_k]
 
                 actual_pars.append(p_k_used)
                 # parameter is variable and was not found before as shared parameter
@@ -265,58 +333,20 @@ class FitRoutine(object):
             d._model = None
 
         self._no_own_model = []
-
-    # COST FUNCTIONS: f(x) - y (least_square, minimize), and f(x) (ODR)
-    def __cost_scipy(self, p, data, varpars, used_pars):
-        for keys, values in zip(varpars, p):
-            self.parameter[keys].scaled_value = values
-
-        actual_parameters = [self.parameter[keys].value for keys in used_pars]
-        return data.cost(actual_parameters)
-
-    def __cost_odr(self, p, data, varpars, used_pars):
-        for keys, values in zip(varpars, p):
-            self.parameter[keys].scaled_value = values
-
-        actual_parameters = [self.parameter[keys].value for keys in used_pars]
-
-        return data.func(actual_parameters, data.x)
-
-    def __cost_scipy_glob(self, p, data, varpars, used_pars):
-        # replace values
-        for keys, values in zip(varpars, p):
-            self.parameter[keys].scaled_value = values
-
-        r = []
-        # unpack parameter and calculate y values and concatenate all
-        for values, p_idx in zip(data, used_pars):
-            actual_parameters = [self.parameter[keys].value for keys in p_idx]
-            r = np.r_[r, values.cost(actual_parameters)]
-
-        return r
-
-    def __cost_odr_glob(self, p, data, varpars, used_pars):
-        # replace values
-        for keys, values in zip(varpars, p):
-            self.parameter[keys].scaled_value = values
-
-        r = []
-        # unpack parameter and calculate y values and concatenate all
-        for values, p_idx in zip(data, used_pars):
-            actual_parameters = [self.parameter[keys].value for keys in p_idx]
-            r = np.r_[r, values.func(actual_parameters, values.x)]
-
-        return r
+        Parameters.reset()
 
     def _least_squares_single(self, data, p0, lb, ub, var):
+        self.step = 0
+
         def cost(p):
+            self.step += 1
             if self._abort:
                 raise FitAbortException(f'Fit aborted by user')
 
-            return self.__cost_scipy(p, data, var, data.para_keys)
+            return _cost_scipy(p, data, var, data.para_keys)
 
         with np.errstate(all='ignore'):
-            res = optimize.least_squares(cost, p0, bounds=(lb, ub), max_nfev=1000 * len(p0))
+            res = optimize.least_squares(cost, p0, bounds=(lb, ub), max_nfev=500 * len(p0))
 
         err, corr, partial_corr = self._calc_error(res.jac, np.sum(res.fun**2), *res.jac.shape)
         self.make_results(data, res.x, var, data.para_keys, res.jac.shape,
@@ -324,12 +354,13 @@ class FitRoutine(object):
 
     def _least_squares_global(self, data, p0, lb, ub, var, data_pars):
         def cost(p):
+            self.step += 1
             if self._abort:
                 raise FitAbortException(f'Fit aborted by user')
-            return self.__cost_scipy_glob(p, data, var, data_pars)
+            return _cost_scipy_glob(p, data, var, data_pars)
 
         with np.errstate(all='ignore'):
-            res = optimize.least_squares(cost, p0, bounds=(lb, ub), max_nfev=1000 * len(p0))
+            res = optimize.least_squares(cost, p0, bounds=(lb, ub), max_nfev=500 * len(p0))
 
         err, corr, partial_corr = self._calc_error(res.jac, np.sum(res.fun**2), *res.jac.shape)
         for v, var_pars_k in zip(data, data_pars):
@@ -338,25 +369,27 @@ class FitRoutine(object):
 
     def _nm_single(self, data, p0, lb, ub, var):
         def cost(p):
+            self.step += 1
             if self._abort:
                 raise FitAbortException(f'Fit aborted by user')
-            return (self.__cost_scipy(p, data, var, data.para_keys)**2).sum()
+            return (_cost_scipy(p, data, var, data.para_keys) ** 2).sum()
 
         with np.errstate(all='ignore'):
             res = optimize.minimize(cost, p0, bounds=[(b1, b2) for (b1, b2) in zip(lb, ub)],
-                                    method='Nelder-Mead', options={'maxiter': 1000 * len(p0)})
+                                    method='Nelder-Mead', options={'maxiter': 500 * len(p0)})
 
         self.make_results(data, res.x, var, data.para_keys, (len(data), len(p0)))
 
     def _nm_global(self, data, p0, lb, ub, var, data_pars):
         def cost(p):
+            self.step += 1
             if self._abort:
                 raise FitAbortException(f'Fit aborted by user')
-            return (self.__cost_scipy_glob(p, data, var, data_pars)**2).sum()
+            return (_cost_scipy_glob(p, data, var, data_pars) ** 2).sum()
 
         with np.errstate(all='ignore'):
             res = optimize.minimize(cost, p0, bounds=[(b1, b2) for (b1, b2) in zip(lb, ub)],
-                                    method='Nelder-Mead', options={'maxiter': 1000 * len(p0)})
+                                    method='Nelder-Mead', options={'maxiter': 500 * len(p0)})
 
         for v, var_pars_k in zip(data, data_pars):
             self.make_results(v, res.x, var, var_pars_k, (sum(len(d) for d in data), len(p0)))
@@ -365,15 +398,21 @@ class FitRoutine(object):
         odr_data = odr.Data(data.x, data.y)
 
         def func(p, _):
+            self.step += 1
             if self._abort:
                 raise FitAbortException(f'Fit aborted by user')
-            return self.__cost_odr(p, data, var_pars, data.para_keys)
+            return _cost_odr(p, data, var_pars, data.para_keys)
 
         odr_model = odr.Model(func)
 
+        corr, partial_corr, res = self._odr_fit(odr_data, odr_model, p0)
+
+        self.make_results(data, res.beta, var_pars, data.para_keys, (len(data), len(p0)),
+                          err=res.sd_beta, corr=corr, partial_corr=partial_corr)
+
+    def _odr_fit(self, odr_data, odr_model, p0):
         o = odr.ODR(odr_data, odr_model, beta0=p0)
         res = o.run()
-
         corr = res.cov_beta / (res.sd_beta[:, None] * res.sd_beta[None, :]) * res.res_var
         try:
             corr_inv = np.linalg.inv(corr)
@@ -382,15 +421,14 @@ class FitRoutine(object):
             partial_corr[np.diag_indices_from(partial_corr)] = 1.
         except np.linalg.LinAlgError:
             partial_corr = corr
-
-        self.make_results(data, res.beta, var_pars, data.para_keys, (len(data), len(p0)),
-                          err=res.sd_beta, corr=corr, partial_corr=partial_corr)
+        return corr, partial_corr, res
 
     def _odr_global(self, data, p0, var, data_pars):
         def func(p, _):
+            self.step += 1
             if self._abort:
                 raise FitAbortException(f'Fit aborted by user')
-            return self.__cost_odr_glob(p, data, var, data_pars)
+            return _cost_odr_glob(p, data, var, data_pars)
 
         x = []
         y = []
@@ -401,17 +439,7 @@ class FitRoutine(object):
         odr_data = odr.Data(x, y)
         odr_model = odr.Model(func)
 
-        o = odr.ODR(odr_data, odr_model, beta0=p0, ifixb=var)
-        res = o.run()
-
-        corr = res.cov_beta / (res.sd_beta[:, None] * res.sd_beta[None, :]) * res.res_var
-        try:
-            corr_inv = np.linalg.inv(corr)
-            corr_inv_diag = np.diag(np.sqrt(1 / np.diag(corr_inv)))
-            partial_corr = -1. * np.dot(np.dot(corr_inv_diag, corr_inv), corr_inv_diag)  # Partial correlation matrix
-            partial_corr[np.diag_indices_from(partial_corr)] = 1.
-        except np.linalg.LinAlgError:
-            partial_corr = corr
+        corr, partial_corr, res = self._odr_fit(odr_data, odr_model, p0)
 
         for v, var_pars_k in zip(data, data_pars):
             self.make_results(v, res.beta, var, var_pars_k, (sum(len(d) for d in data), len(p0)),
@@ -425,15 +453,17 @@ class FitRoutine(object):
 
         # update parameter values
         for keys, p_value, err_value in zip(var_pars, p, err):
-            self.parameter[keys].scaled_value = p_value
-            self.parameter[keys].scaled_error = err_value
+            if keys in data.parameter.keys():
+                data.parameter[keys].scaled_value = p_value
+                data.parameter[keys].scaled_error = err_value
+                data.parameter[keys].namespace[keys] = data.parameter[keys].value
 
         combinations = list(product(var_pars, var_pars))
         actual_parameters = []
         corr_idx = []
 
         for i, p_i in enumerate(used_pars):
-            actual_parameters.append(self.parameter[p_i])
+            actual_parameters.append(data.parameter[p_i])
             for j, p_j in enumerate(used_pars):
                 try:
                     # find the position of the parameter combinations
@@ -454,9 +484,18 @@ class FitRoutine(object):
         idx = self.data.index(data)
         model = data.get_model()
 
-        self.result[idx] = FitResultCreator.make_with_model(model, data.x, data.y,
-                                                            actual_parameters, data.fun_kwargs, data.idx,
-                                                            *shape, corr=actual_corr, pcorr=actual_pcorr)
+        self.result[idx] = FitResultCreator.make_with_model(
+            model,
+            data.x,
+            data.y,
+            actual_parameters,
+            data.fun_kwargs,
+            data.we_string,
+            data.idx,
+            *shape,
+            corr=actual_corr,
+            pcorr=actual_pcorr,
+        )
 
         return self.result
 
@@ -464,11 +503,18 @@ class FitRoutine(object):
     def _calc_error(jac, chi, nobs, nvars):
         # copy of scipy.curve_fit to calculate covariance
         # noinspection PyTupleAssignmentBalance
-        _, s, vt = la.svd(jac, full_matrices=False)
-        threshold = EPS * max(jac.shape) * s[0]
-        s = s[s > threshold]
-        vt = vt[:s.size]
-        pcov = np.dot(vt.T / s**2, vt) * chi / (nobs - nvars)
+        try:
+            _, s, vt = la.svd(jac, full_matrices=False)
+        except ValueError as e:
+            # this may be issue #39: On entry to DGESSD parameter had an illegal value
+            # catch this exception and ignore error calculation
+            logger.error(f'Error calculation failed with {e.args}')
+            pcov = None
+        else:
+            threshold = EPS * max(jac.shape) * s[0]
+            s = s[s > threshold]
+            vt = vt[:s.size]
+            pcov = np.dot(vt.T / s**2, vt) * chi / (nobs - nvars)
 
         if pcov is None:
             _err = np.zeros(nvars)
@@ -487,3 +533,4 @@ class FitRoutine(object):
             partial_corr = corr
 
         return _err, corr, partial_corr
+

src/nmreval/fit/model.py

@@ -6,7 +6,7 @@ from typing import Sized
 from numpy import inf
 
 from ._meta import MultiModel
-from .parameter import Parameters
+from .parameter import Parameters, Parameter
 
 
 class Model(object):
@@ -25,7 +25,6 @@ class Model(object):
         self.ub = [i if i is not None else inf for i in self.ub]
 
         self.parameter = Parameters()
-        self.global_parameter = {}
         self.is_complex = None
         self._complex_part = False
 
@@ -80,23 +79,33 @@ class Model(object):
             self.fun_kwargs = {k: v.default for k, v in inspect.signature(model.func).parameters.items()
                                if v.default is not inspect.Parameter.empty}
 
-    def set_global_parameter(self, idx, p, var=None, lb=None, ub=None, default_bounds=False):
-        if idx is None:
-            self.parameter = Parameters()
-            self.global_parameter = {}
-            return
+    def set_global_parameter(self,
+                             key: str | Parameter,
+                             value: float | str = None,
+                             *,
+                             var: bool = None,
+                             lb: float = None,
+                             ub: float = None,
+                             default_bounds: bool = False,
+                             ) -> Parameter:
 
-        if default_bounds:
-            if lb is None:
-                lb = [self.lb[i] for i in idx]
-            if ub is None:
-                ub = [self.lb[i] for i in idx]
+        if isinstance(key, Parameter):
+            p = key
+            key = f'p{next(Parameters.parameter_counter)}'
+            self.parameter.add_parameter(key, p)
 
-        gp = self.parameter.add_parameter(p, var=var, lb=lb, ub=ub)
-        for k, v in zip(idx, gp):
-            self.global_parameter[k] = v
+        else:
+            idx = [self.params.index(key)]
+            if default_bounds:
+                if lb is None:
+                    lb = [self.lb[i] for i in idx]
+                if ub is None:
+                    ub = [self.lb[i] for i in idx]
 
-        return gp
+            p = self.parameter.add(key, value, var=var, lb=lb, ub=ub)
+            p.is_global = True
+
+        return p
 
     @staticmethod
     def _prep(param_len, val):
@@ -126,12 +135,12 @@ class Model(object):
             kwargs = self.fun_kwargs
 
         if not self.is_multi:
-            return [self.func(p, x, **kwargs)]
+            return []
         else:
             return list(self._int_iter(x, *p, *self.fun_args, **kwargs))
 
     def sub_name(self):
         if not self.is_multi:
-            return [self.name]
+            return []
         else:
             return list(self._iter_name())

src/nmreval/fit/parameter.py

@@ -1,123 +1,268 @@
 from __future__ import annotations
 
-from numbers import Number
+import ast
+import re
 from itertools import count
-
+from io import StringIO
 import numpy as np
 
 
 class Parameters(dict):
-    count = count()
+    parameter_counter = count()
+    # is one global namespace a good idea?
+    namespace: dict = {}
 
-    def __str__(self):
-        return 'Parameters:\n' + '\n'.join([str(k)+': '+str(v) for k, v in self.items()])
+    def __init__(self):
+        super().__init__()
+        self._mapping: dict = {}
 
-    def __getitem__(self, item):
-        if isinstance(item, (list, tuple, np.ndarray)):
-            values = []
-            for item_i in item:
-                values.append(super().__getitem__(item_i))
-            return values
+    def __str__(self) -> str:
+        return 'Parameters:\n' + '\n'.join([f'{k}: {v}' for k, v in self.items()])
+
+    def __getitem__(self, item) -> Parameter:
+        if item in self._mapping:
+            return super().__getitem__(self._mapping[item])
         else:
             return super().__getitem__(item)
 
+    def __setitem__(self, key, value):
+        self.add_parameter(key, value)
+
+    def __contains__(self, item):
+        for v in self.values():
+            if item == v.name:
+                return True
+
+        return False
+
+    def add(self,
+            name: str,
+            value: str | float | int = None,
+            *,
+            var: bool = True,
+            lb: str | float = -np.inf,
+            ub: str | float = np.inf) -> Parameter:
+
+        par = Parameter(name=name, value=value, var=var, lb=lb, ub=ub)
+        key = f'_p{next(Parameters.parameter_counter)}'
+
+        self.add_parameter(key, par)
+
+        return par
+
+    def add_parameter(self, key: str, parameter: Parameter):
+        self._mapping[parameter.name] = key
+        super().__setitem__(key, parameter)
+
+        parameter.eval_allowed = False
+        self.namespace[key] = parameter.value
+        parameter.namespace = self.namespace
+        parameter.eval_allowed = True
+
+        self.update_namespace()
+
+    def replace_parameter(self, key_out: str, key_in: str, parameter: Parameter):
+        self.add_parameter(key_in, parameter)
+        for k, v in self._mapping.items():
+            if v == key_out:
+                self._mapping[k] = key_in
+                break
+
+        if key_out in self.namespace:
+            del self.namespace[key_out]
+
+    def fix(self):
+        for v in self.keys():
+            v._value = v.value
+            v.namespace = {}
+
     @staticmethod
-    def _prep_bounds(val, p_len: int) -> list:
-        # helper function to ensure that bounds and variable are of parameter shape
-        if isinstance(val, (Number, bool)) or val is None:
-            return [val] * p_len
+    def reset():
+        Parameters.namespace = {}
 
-        elif len(val) == p_len:
-            return val
-
-        elif len(val) == 1:
-            return [val[0]] * p_len
-
-        else:
-            raise ValueError('Input {} has wrong dimensions'.format(val))
-
-    def add_parameter(self, param, var=None, lb=None, ub=None):
-        if isinstance(param, Number):
-            param = [param]
-
-        p_len = len(param)
-
-        # make list if only single value is given
-        var = self._prep_bounds(var, p_len)
-        lb = self._prep_bounds(lb, p_len)
-        ub = self._prep_bounds(ub, p_len)
-
-        new_keys = []
-        for i in range(p_len):
-            new_idx = next(self.count)
-            new_keys.append(new_idx)
-
-            self[new_idx] = Parameter(param[i], var=var[i], lb=lb[i], ub=ub[i])
-
-        return new_keys
-
-    def copy(self):
-        p = Parameters()
+    def get_key(self, name: str) -> str | None:
         for k, v in self.items():
-            p[k] = Parameter(v.value, var=v.var, lb=v.lb, ub=v.ub)
+            if name == v.name:
+                return k
 
-        if len(p) == 0:
-            return p
-
-        max_k = max(p.keys())
-        c = next(p.count)
-        while c < max_k:
-            c = next(p.count)
-
-        return p
+        return
 
     def get_state(self):
         return {k: v.get_state() for k, v in self.items()}
 
+    def update_namespace(self):
+        for p in self.values():
+            try:
+                p.value
+            except NameError:
+                expression = p._expr_disp
+                for n, k in self._mapping.items():
+                    expression, num_replaced = re.subn(re.escape(n), k, expression)
+
+                p._expr = expression
+
+    def prepare_bounds(self):
+        print('prepare_bounds')
+        original_values = list(self.values())
+        for param in original_values:
+            already_with_expression = False
+            for mode, value in (('lower', param.lb), ('upper', param.ub)):
+                print(mode, value)
+                if already_with_expression:
+                    raise ValueError('Only one boundary can be an expression')
+                already_with_expression = self.parse(param, value, bnd=mode)
+
+    def parse(self, parameter, expression: str, bnd: str = 'lower') -> bool:
+        try:
+            float(expression)
+            return False
+
+        except ValueError:
+            pp = ast.parse(expression)
+            expr_syms = pp.body[0].value
+
+            if isinstance(expr_syms, ast.BinOp):
+                left, op, right = expr_syms.left, expr_syms.op, expr_syms.right
+
+                # check for sign in numerator
+                sign = 1
+                if isinstance(left, ast.UnaryOp):
+                    if isinstance(left.op, (ast.Not, ast.Invert)):
+                        raise ValueError('Only `+` and `-` are supported for signs')
+                    if isinstance(left.op, ast.USub):
+                        sign = -1
+                    left = left.operand
+
+                # is expression number / parameter?
+                if not (isinstance(left, ast.Constant) and isinstance(op, ast.Div) and isinstance(right, ast.Name)):
+                    raise ValueError('Only simple division `const/parameter` are possible')
+
+                result = self.make_proxy_div(parameter, left.value*sign, right.id, bnd=bnd)
+
+                return result
+
+            else:
+                raise ValueError('I cannot work under these conditions')
+
+    def make_proxy_div(self, param, num: str | float, denom: str | float, bnd: str = 'upper') -> bool:
+        other_param = self[denom]
+        other_lb, other_ub = other_param.lb, other_param.ub
+
+        proxy = {'name': f'{param.name}*{other_param.name}', 'value': other_param.value*param.value, 'lb': None, 'ub': None}
+
+        # switching signs is bad for inequalities
+        if other_lb < 0 < other_ub:
+            raise ValueError('Parameter in expression changes sign')
+
+        if bnd == 'upper':
+            # this whole schlamassel is only working for some values as lower bound
+            if param.lb not in [-np.inf, 0]:
+                raise ValueError('Invalid lower bounds')
+
+            if other_ub < 0 or num < 0:
+                # upper bound is always negative, switch boundaries
+                proxy['lb'] = num
+                proxy['ub'] = param.lb if param.lb == 0 else np.inf
+            else:
+                # upper bound is always positive
+                proxy['lb'] = param.lb
+                proxy['ub'] = num
+
+        elif bnd == 'lower':
+            if param.ub not in [np.inf, 0]:
+                raise ValueError('Invalid upper bound')
+
+            if other_ub <= 0 or num < 0:
+                proxy['lb'] = param.lb if param.lb == 0 else np.inf
+                proxy['ub'] = num
+            else:
+                proxy['lb'] = num
+                proxy['ub'] = param.ub
+
+        else:
+            raise ValueError(f'unknown bound {bnd!r}, use `upper`or `lower`')
+
+        param.set_expression(f'{num}/{denom}')
+        self.add(**proxy)
+        self.update_namespace()
+
+        return True
+
 
 class Parameter:
     """
     Container for one parameter
     """
-    __slots__ = ['name', 'value', 'error', 'init_val', 'var', 'lb', 'ub', 'scale', 'function']
 
-    def __init__(self, value: float, var: bool = True, lb: float = -np.inf, ub: float = np.inf):
-        self.lb = lb if lb is not None else -np.inf
-        self.ub = ub if ub is not None else np.inf
+    # TODO Parameter should know its own key
+    def __init__(self,
+                 name: str,
+                 value: float | str,
+                 var: bool = True,
+                 lb: str | float = -np.inf,
+                 ub: str | float = np.inf,
+                 ):
+        self._value: float | None = None
+        self.var: bool = bool(var) if var is not None else True
+        self.error:  None | float = None if self.var is False else 0.0
+        self.name: str = name
+        self.function: str = ""
 
-        if self.lb <= value <= self.ub:
-            self.value = value
+        self.lb: str | None | float = lb if lb is not None else -np.inf
+        self.ub: str | float | None = ub if ub is not None else np.inf
+        self.namespace: dict = {}
+        self.eval_allowed: bool = True
+        self._expr: None | str = None
+        self._expr_disp: None | str = None
+        self.is_global = False
+
+        if isinstance(value, str):
+            self._expr_disp = value
+            self._expr = value
+            self.var = False
         else:
-            raise ValueError('Value of parameter is outside bounds')
+            if isinstance(self.lb, (int, float)) and isinstance(self.ub, (int, float)):
+                if (self.lb <= value <= self.ub) or (not self.var):
+                    self._value = value
+                else:
+                    raise ValueError('Value of parameter is outside bounds')
+            else:
+                self._value = value
 
-        self.init_val = value
+            self.init_val = value
 
-        with np.errstate(divide='ignore'):
-            # throws RuntimeWarning for zeros
-            self.scale = 10**(np.floor(np.log10(np.abs(self.value))))
+            with np.errstate(divide='ignore'):
+                # throws RuntimeWarning for zeros
+                self.scale = 10**(np.floor(np.log10(np.abs(self.value))))
 
-        if self.scale == 0:
-            self.scale = 1.
+            if self.scale == 0:
+                self.scale = 1.
 
-        self.var = bool(var) if var is not None else True
-        self.error = None if self.var is False else 0.0
-        self.name = ''
-        self.function = ''
-
-    def __str__(self):
-        start = ''
+    def __str__(self) -> str:
+        start = StringIO()
         if self.name:
             if self.function:
-                start = f'{self.name} ({self.function}):  '
+                start.write(f"{self.name} ({self.function})")
             else:
-                start = self.name + ':  '
+                start.write(self.name)
+
+        if self.is_global:
+            start.write("*")
+
+        start.write(":  ")
 
         if self.var:
-            return start + f'{self.value:.4g} +/- {self.error:.4g}, init={self.init_val}'
+            start.write(f"{self.value:.4g} +/- {self.error:.4g}, init={self.init_val}")
         else:
-            return start + f'{self.value:} (fixed)'
+            start.write(f"{self.value:.4g}")
+            if self._expr is None:
+                start.write(" (fixed)")
+            else:
+                start.write(f" (calc: {self._expr_disp})")
 
-    def __add__(self, other: Parameter | float) -> float:
+        return start.getvalue()
+
+    def __add__(self, other: Parameter | float | int) -> float:
         if isinstance(other, (float, int)):
             return self.value + other
         elif isinstance(other, Parameter):
@@ -127,40 +272,88 @@ class Parameter:
         return self.__add__(other)
 
     @property
-    def scaled_value(self):
+    def scaled_value(self) -> float:
         return self.value / self.scale
 
     @scaled_value.setter
-    def scaled_value(self, value):
-        self.value = value * self.scale
+    def scaled_value(self, value: float) -> None:
+        self._value = value * self.scale
 
     @property
-    def scaled_error(self):
-        if self.error is None:
-            return self.error
-        else:
+    def value(self) -> float | None:
+        if self._value is not None:
+            return self._value
+
+        if self._expr is not None and self.eval_allowed:
+            return eval(self._expr, {}, self.namespace)
+
+        return
+
+    def set_expression(self, expr: str):
+        self._value = None
+        self._expr_disp = expr
+        self._expr = expr
+        self.var = False
+
+    @property
+    def scaled_error(self) -> None | float:
+        if self.error is not None:
             return self.error / self.scale
 
+        return
+
     @scaled_error.setter
-    def scaled_error(self, value):
+    def scaled_error(self, value) -> None:
         self.error = value * self.scale
 
-    def get_state(self):
-
-        return {slot: getattr(self, slot) for slot in  self.__slots__}
+    def get_state(self) -> dict:
+        state_dict = {
+            'name': self.name,
+            'value': self._value,
+            'error': self.error,
+            'init_val': self.init_val,
+            'var': self.var,
+            'lb': self.lb,
+            'ub': self.ub,
+            'scale': self.scale,
+            'function': self.function,
+            '_expr': self._expr,
+            '_expr_disp': self._expr_disp,
+            'is_global': self.is_global,
+         }
+        return state_dict
 
     @staticmethod
-    def set_state(state: dict):
-        par = Parameter(state.pop('value'))
+    def set_state(state: dict) -> Parameter:
+        par = Parameter(state.get('name'), state.pop('value'))
         for k, v in state.items():
             setattr(par, k, v)
 
         return par
 
     @property
-    def full_name(self):
+    def full_name(self) -> str:
         name = self.name
         if self.function:
-            name += ' (' + self.function + ')'
+            name += f" ({self.function})"
 
         return name
+
+    def copy(self) -> Parameter:
+        if self._expr:
+            val = self._expr_disp
+        else:
+            val = self._value
+        para_copy = Parameter(name=self.name, value=val, var=self.var, lb=self.lb, ub=self.ub)
+        para_copy._expr = self._expr
+        para_copy.namespace = self.namespace
+        para_copy.is_global = self.is_global
+        para_copy.error = self.error
+        para_copy.function = self.function
+
+        return para_copy
+
+    def fix(self):
+        self._value = self.value
+        self.namespace = {}
+

src/nmreval/fit/result.py

@@ -2,6 +2,7 @@ from __future__ import annotations
 
 import re
 from collections import OrderedDict
+from io import StringIO
 from pathlib import Path
 from typing import Any
 
@@ -9,6 +10,7 @@ import numpy as np
 from scipy.stats import f as fdist
 from scipy.interpolate import interp1d
 
+from ._meta import MultiModel
 from .parameter import Parameter
 from ..data.points import Points
 from ..data.signals import Signal
@@ -17,7 +19,7 @@ from ..utils.text import convert
 
 class FitResultCreator:
     @staticmethod
-    def make_from_session(x_orig: np.ndarray, y_orig: np.ndarray, idx: int, kwargs: dict[Any]) -> (dict, list):
+    def make_from_session(x_orig: np.ndarray, y_orig: np.ndarray, idx: int, kwargs: dict[Any]) -> FitResult:
         params = OrderedDict()
 
         for key, pbest, err in zip(kwargs['pnames'], kwargs['parameter'], kwargs['error']):
@@ -37,10 +39,22 @@ class FitResultCreator:
         stats = FitResultCreator.calc_statistics(resid, _y)
 
         return FitResult(kwargs['x'], kwargs['y'], x_orig, y_orig, params, dict(kwargs['choice']), resid, 0, 0,
-                         kwargs['name'], stats, idx), []
+                         kwargs['name'], stats, idx)
 
     @staticmethod
-    def make_with_model(model, x_orig, y_orig, p, fun_kwargs, idx, nobs, nvar, corr, pcorr) -> (dict, list):
+    def make_with_model(
+            model: 'Model',
+            x_orig: np.ndarray,
+            y_orig: np.ndarray,
+            p: 'Parameters',
+            fun_kwargs: dict,
+            we: str,
+            idx: str | None,
+            nobs: int,
+            nvar: int,
+            corr:  np.ndarray,
+            pcorr: np.ndarray,
+    ) -> FitResult:
         if np.all(x_orig > 0) and (np.max(x_orig) > 100 * np.min(x_orig)):
             islog = True
         else:
@@ -48,7 +62,7 @@ class FitResultCreator:
 
         if len(x_orig) < 51:
             if islog:
-                _x = np.logspace(np.log10(np.min(x_orig)), np.log10(np.max(x_orig)), num=10*x_orig.size-9)
+                _x = np.geomspace(np.min(x_orig), np.max(x_orig), num=10*x_orig.size-9)
             else:
                 _x = np.linspace(np.min(x_orig), np.max(x_orig), num=10*x_orig.size-9)
         else:
@@ -62,17 +76,22 @@ class FitResultCreator:
         parameters = OrderedDict([(k, v) for k, v in zip(pnames, p)])
         p_final = [p.value for p in parameters.values()]
 
-        part_functions = []
+        resid = model.func(p_final, x_orig, **fun_kwargs) - y_orig
 
-        if model.is_multi:
-            for sub_name, sub_y in zip(model.sub_name(), model.sub(p_final, _x, **fun_kwargs)):
-                if np.iscomplexobj(sub_y):
-                    part_functions.append(Signal(_x, sub_y, name=sub_name))
-                else:
-                    part_functions.append(Points(_x, sub_y, name=sub_name))
+        actual_mode = -1
+        if 'complex_mode' in fun_kwargs:
+            actual_mode = fun_kwargs['complex_mode']
+            fun_kwargs['complex_mode'] = 0
 
         _y = model.func(p_final, _x, **fun_kwargs)
-        resid = model.func(p_final, x_orig, **fun_kwargs) - y_orig
+
+        if not actual_mode < 0:
+            if actual_mode == 1:
+                _y.imag = 0
+            elif actual_mode == 2:
+                _y.real = 0
+
+            fun_kwargs['complex_mode'] = actual_mode
 
         stats = FitResultCreator.calc_statistics(_y, resid, nobs, nvar)
         varied = [p.var for p in parameters.values()]
@@ -97,12 +116,24 @@ class FitResultCreator:
                 correlation = corr
                 partial_correlation = pcorr
 
-        return (
-            FitResult(_x, _y, x_orig, y_orig, parameters, fun_kwargs, resid,
-                      nobs, nvar, model.name, stats,
-                      idx=idx, corr=correlation, pcorr=partial_correlation,
-                      islog=islog),
-            part_functions,
+        return FitResult(
+            x=_x,
+            y=_y,
+            x_data=x_orig,
+            y_data=y_orig,
+            params=parameters,
+            fun_kwargs=fun_kwargs,
+            resid=resid,
+            nobs=nobs,
+            nvar=nvar,
+            we=we,
+            name=model.name,
+            stats=stats,
+            idx=idx,
+            corr=correlation,
+            pcorr=partial_correlation,
+            islog=islog,
+            func=model,
         )
 
     @staticmethod
@@ -141,19 +172,38 @@ class FitResultCreator:
 
 class FitResult(Points):
 
-    def __init__(self, x, y, x_data, y_data, params, fun_kwargs, resid, nobs, nvar, name, stats,
-                 idx=None, corr=None, pcorr=None, islog=False,
-                 **kwargs):
+    def __init__(
+            self: FitResult,
+            x: np.ndarray,
+            y: np.ndarray,
+            x_data: np.ndarray,
+            y_data: np.ndarray,
+            params: dict,
+            fun_kwargs: dict,
+            resid: np.ndarray,
+            nobs: int,
+            nvar: int,
+            we: str,
+            name: str,
+            stats: dict,
+            idx: int = None,
+            corr: np.ndarray = None,
+            pcorr: np.ndarray = None,
+            islog: bool = False,
+            func=None,
+            **kwargs
+    ):
 
         self.parameter, name = self._prepare_names(params, name)
-
-        super().__init__(x=x, y=y, name=name, **kwargs)
+        label = kwargs.get('label', name)
+        super().__init__(x=x, y=y, name=label, **kwargs)
 
         self.residual = resid
         self.idx = idx
         self.statistics = stats
         self.nobs = nobs
         self.nvar = nvar
+        self.we = we
         self.fun_kwargs = fun_kwargs
         self.correlation = corr
         self.partial_correlation = pcorr
@@ -162,6 +212,7 @@ class FitResult(Points):
         self.x_data = x_data
         self.y_data = y_data
         self._model_name = name
+        self._func = func
 
     @staticmethod
     def _prepare_names(parameter: dict, modelname: str):
@@ -179,7 +230,7 @@ class FitResult(Points):
                 nice_name = m.group(1)
                 if func_number in split_funcs:
                     nice_func = split_funcs[func_number]
-
+            pvalue.fix()
             pvalue.name = nice_name
             pvalue.function = nice_func
             parameter_dic[pname] = pvalue
@@ -200,6 +251,13 @@ class FitResult(Points):
         except AttributeError:
             return 'FitObject'
 
+    @property
+    def func(self):
+        if isinstance(self._func, MultiModel):
+            return self._func.func
+        else:
+            return self._func
+
     @property
     def p_final(self):
         return [pp.value for pp in self.parameter.values()]
@@ -209,26 +267,31 @@ class FitResult(Points):
         return self.nobs-self.nvar
 
     def pprint(self, statistics=True, correlations=True):
-        print('Fit result:')
-        print('  model :', self.name)
-        print('  #data :', self.nobs)
-        print('  #var  :', self.nvar)
-        print('\nParameter')
-        print(self._parameter_string())
+        s = StringIO()
+        s.write('Fit result:\n')
+        s.write(f'  model : {self.name}\n')
+        s.write(f'  #data : {self.nobs}\n')
+        s.write(f'  #var  : {self.nvar}\n')
+        s.write(f'  #weight: {self.we}\n')
+        s.write('\nParameter\n')
+        s.write(self.parameter_string())
+
         if statistics:
-            print('Statistics')
+            s.write('\nStatistics\n')
             for k, v in self.statistics.items():
-                print(f'  {k} : {v:.4f}')
+                s.write(f'  {k} : {v:.4f}\n')
 
         if correlations and self.correlation is not None:
-            print('\nCorrelation (partial corr.)')
-            print(self._correlation_string())
-            print()
+            s.write('\nCorrelation (partial corr.)\n')
+            s.write(self._correlation_string())
+            s.write('\n')
 
-    def _parameter_string(self):
+        print(s.getvalue())
+
+    def parameter_string(self):
         ret_val = ''
 
-        for pval in self.parameter.values():
+        for pkey, pval in self.parameter.items():
             ret_val += convert(str(pval), old='tex', new='str') + '\n'
 
         if self.fun_kwargs:
@@ -240,9 +303,7 @@ class FitResult(Points):
     def _correlation_string(self):
         ret_val = ''
         for p_i, p_j, corr_ij, pcorr_ij in self.correlation_list():
-            ret_val += '  {} / {} : {:.4f} ({:.4f})\n'.format(convert(p_i, old='tex', new='str'),
-                                                              convert(p_j, old='tex', new='str'),
-                                                              corr_ij, pcorr_ij)
+            ret_val += f"  {convert(p_i, old='tex', new='str')} / {convert(p_j, old='tex', new='str')} : {corr_ij:.4f} ({pcorr_ij:.4f})\n"
         return ret_val
 
     def correlation_list(self, limit=0.1):
@@ -291,7 +352,7 @@ class FitResult(Points):
 
         with path.open(writemode) as f:
             if overwrite or not path.exists():
-                f.write('# label(1)\t')
+                f.write('# xvalue(1)\t')
                 for i, pname in enumerate(self.parameter.keys()):
                     raw_name = convert(pname, old='tex', new='str')
                     f.write(f'{raw_name}({2*i+2})\t{raw_name}_err({2*i+3})\t')
@@ -305,10 +366,15 @@ class FitResult(Points):
                     err = 0.
                 f.write(f'{p.value:.8e}\t{err:.8e}\t')
 
+            f.write('# ')
             if self.fun_kwargs:
-                f.write('# ')
                 for k, v in self.fun_kwargs.items():
                     f.write(f"{convert(k, old='tex', new='str')}: {convert(str(v), old='tex', new='str')}\t")
+
+            f.write(f'weight: {self.we}\t')
+
+            f.write('\n')
+            f.write(f'# line above from: {self.name} (model: {self.model_name})')
             f.write('\n')
 
     def f_test(self, chi2: float, dof: float):
@@ -316,7 +382,13 @@ class FitResult(Points):
             f_value = 1e318
         else:
             f_value = (chi2-self.statistics['chi^2']) / (dof-self.dof) / self.statistics['red. chi^2']
-        return f_value, 1-fdist.cdf(f_value, dof-self.dof, self.dof)
+
+        try:
+            prob_f = 1-fdist.cdf(f_value, dof-self.dof, self.dof)
+        except:
+            prob_f = 0
+
+        return f_value, prob_f
 
     def get_state(self):
         state = super().get_state()
@@ -326,6 +398,7 @@ class FitResult(Points):
             state[attr] = getattr(self, attr)
 
         state['name'] = self._model_name
+        state['label'] = self.name
         state['corr'] = self.correlation
         state['pcorr'] = self.partial_correlation
         state['stats'] = self.statistics
@@ -342,3 +415,50 @@ class FitResult(Points):
         data = FitResult(**state)
 
         return data
+
+    def with_new_x(self, x_values):
+        if self.func is None:
+            raise ValueError('no fit function available to calculate new y values')
+
+        actual_mode = -1
+        if 'complex_mode' in self.fun_kwargs:
+            actual_mode = self.fun_kwargs['complex_mode']
+            self.fun_kwargs['complex_mode'] = 0
+
+        new_fit = self.copy()
+        y_values = self.func.func(self.p_final, x_values, **self.fun_kwargs)
+        if not actual_mode < 0:
+            if actual_mode == 1:
+                y_values.imag = 0
+            elif actual_mode == 2:
+                y_values.real = 0
+
+            self.fun_kwargs['complex_mode'] = actual_mode
+
+        new_fit.set_data(x_values, y_values, y_err=0.0)
+
+        return new_fit
+
+    def sub(self, x_values):
+        part_functions = []
+        actual_mode = -1
+        if 'complex_mode' in self.fun_kwargs:
+            actual_mode = self.fun_kwargs['complex_mode']
+            self.fun_kwargs['complex_mode'] = 0
+
+        for sub_name, sub_y in zip(self.func.sub_name(), self.func.sub(self.p_final, x_values, **self.fun_kwargs)):
+            if not actual_mode < 0:
+                if actual_mode == 1:
+                    sub_y.imag = 0
+                elif actual_mode == 2:
+                    sub_y.real = 0
+
+                part_functions.append(Signal(x_values, sub_y, name=sub_name))
+
+            else:
+                part_functions.append(Points(x_values, sub_y, name=sub_name))
+
+        if actual_mode > 0:
+            self.fun_kwargs['complex_mode'] = actual_mode
+
+        return part_functions

src/nmreval/io/asciireader.py

@@ -1,23 +1,26 @@
+from __future__ import annotations
+
 import pathlib
 import re
+from io import BytesIO
 from itertools import islice
 
 import numpy as np
 
 from ..data.points import Points
 from ..data.nmr import FID, Spectrum
+from ..data.bds import BDS
+from ..data.dsc import DSC
 from ..utils.utils import staggered_range
 
-NUMBERRE = re.compile(r'[0-9]\.*[0-9]*[Ee]*[+-]*[0-9]*')
-
 
 class AsciiReader:
-    delimiters = ['\t', ' ', ',']
+    # delimiters = ['\t', ' ', ',']
 
     def __init__(self, fname):
         self.fname = None
         self.header = []
-        self.data = []
+        self.lines = []
         self.delays = None
         self.width = []
         self.line_comment = []
@@ -39,15 +42,16 @@ class AsciiReader:
                     break
 
     def make_preview(self, num_lines: int):
-        if num_lines <= len(self.data):
-            return self.data[:num_lines], max(self.width[:num_lines])
+        if num_lines <= len(self.lines):
+            return self.lines[:num_lines], max(self.width[:num_lines]), self.line_comment
 
         num_lines += len(self.header)
         with self.fname.open('r') as f:
-            for i, line in enumerate(islice(f, len(self.header)+len(self.data), num_lines)):
-                line = line.rstrip('\n\t\r, ')
+            for i, line in enumerate(islice(f, len(self.header)+len(self.lines), num_lines)):
+                line = line.strip('\n\t\r, ')
+                line = re.sub(r'[\t ;,] *', ';', line)
+                line = line.split(';')
 
-                line = re.split('[\s,;]', line)
                 try:
                     comment_start = line.index('#')
                     self.line_comment.append(' '.join(line[comment_start:]))
@@ -55,10 +59,15 @@ class AsciiReader:
                 except ValueError:
                     self.line_comment.append('')
 
-                self.width.append(len(line))
-                self.data.append(line)
+                is_empty = len(line) == 0
 
-        return self.data, max(self.width)
+                if not is_empty:
+                    self.lines.append(line)
+                    self.width.append(len(line))
+                else:
+                    self.lines.append('')
+
+        return self.lines, max(self.width), self.line_comment
 
     def look_for_delay(self, fname=None):
         if fname is None:
@@ -78,31 +87,49 @@ class AsciiReader:
         if stagg:
             self.delays = staggered_range(self.delays, stepsize=stag_size)
 
-    def export(self, x: int = None, y: list = None, yerr: list = None,
-               mode: str = 'Points', col_names=None) -> list:
+    def export(
+            self: 'AsciiReader',
+            x: int | str = None,
+            y: list = None,
+            yerr: list = None,
+            mode: str = 'points',
+            col_names=None,
+            num_value: float = None,
+    ) -> list:
+
+        mode = mode.lower()
+        if mode not in ['points', 'fid', 'spectrum', 'dsc', 'bds']:
+            raise ValueError(f'Unknown mode {mode!r} as selected class')
+
         if yerr is None:
             yerr = []
         elif y is None:
             raise ValueError('y is None and yerr is not None')
 
-        if (x is None) ^ (y is None):
-            raise ValueError(f'x is {type(x)} and y is {type(y)}, should be both None or both defined')
+        # if (x is None) ^ (y is None):
+        #     raise ValueError(f'x is {type(x)} and y is {type(y)}, should be both None or both defined')
 
         if x is None:
             x = [0]
         elif isinstance(x, int):
             x = [x]
+        elif isinstance(x, str) and x == 'index':
+            x = []
         else:
-            raise ValueError(f'x is {type(x)}  not int')
+            raise ValueError(f'type of x is {type(x)} not `int` or `str`')
 
         if y is None:
-            y = list(range(1, max(self.width)))
+            y = list(range(int(len(x) != 0), max(self.width)))
 
         cols = x + y + yerr
-        raw_data = np.genfromtxt(self.fname, usecols=cols, missing_values='--')
+        with self.fname.open('rb') as fh:
+            tmp_ = re.sub(b'[;,]', b' ', fh.read())
+        raw_data = np.genfromtxt(BytesIO(tmp_), usecols=cols, missing_values='--')
+        del tmp_
+
         if raw_data.ndim == 1:
             # only one row or column
-            if len(self.data) == 1:
+            if len(self.lines) == 1:
                 # one row
                 raw_data = raw_data.reshape(1, -1)
             else:
@@ -115,33 +142,45 @@ class AsciiReader:
         else:
             raw_data = raw_data.reshape((1, *raw_data.shape))
 
+        if len(x) == 0 or raw_data.shape[2] == 1:
+            _temp = np.zeros((raw_data.shape[0], raw_data.shape[1], raw_data.shape[2]+1))
+            _temp[:, :, 0] = np.arange(raw_data.shape[1])
+            _temp[:, :, 1:] = raw_data
+            raw_data = _temp
+
+            if y:
+                y = [i+1 for i in y]
+            else:
+                y = [1]
+
         filename = self.fname.stem
 
         if self.delays:
             delay_names = self.delays
         else:
-            delay_names = [filename]
+            delay_names = [num_value]
 
         imported_sets = []
 
         for i, value in enumerate(delay_names):
-            kwargs = {'value': value, 'filename': self.fname, 'name': filename, 'group': filename, 'y_err': None}
+            kwargs = {
+                'value': value,
+                'filename': self.fname,
+                'name': filename,
+                'group': filename,
+                'y_err': None
+            }
 
             num_y = len(y)
-            if mode == 'Points':
-                single_len = 1
-                cls = Points
-                stepsize = 1
-            elif mode == 'FID':
-                cls = FID
+            single_len = 1
+            stepsize = 1
+
+            if mode in ['spectrum', 'fid', 'bds']:
+                # complex data types
                 single_len = 2
                 stepsize = 2
-            elif mode == 'Spectrum':
-                cls = Spectrum
-                single_len = 2
-                stepsize = 2
-            else:
-                raise ValueError(f'Unknown mode {mode}, mot ´Points´, ´FID´ or ´Spectrum´.')
+
+            cls = {'points': Points, 'fid': FID, 'spectrum': Spectrum, 'bds': BDS, 'dsc': DSC}[mode]
 
             for j in range(1, num_y+1, stepsize):
                 if col_names is not None:
@@ -151,8 +190,8 @@ class AsciiReader:
                     # more than one axis, append column number
                     kwargs['name'] = filename + '_' + str(y[j-1])
 
-                if j+num_y+1 < raw_data.shape[2]:
-                    kwargs['y_err'] = raw_data[i, j+num_y+1]
+                if j+num_y < raw_data.shape[2]:
+                    kwargs['y_err'] = raw_data[i, :, j+num_y]
 
                 imported_sets.append(cls(x=raw_data[i, :, 0], y=raw_data[i, :, j:j+single_len].T, **kwargs))