extrapolate_fit (#21)

New sets with arbitrary x range can be created from fit results

Co-authored-by: Dominik Demuth <dominik.demuth@physik.tu-darmstadt.de>
Reviewed-on: #21

LICE

@@ -1,13 +0,0 @@
-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.

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 '/autohome/dominik/nmreval-gitea/src/resources/_ui/fitresult.ui'
 #
-# Created by: PyQt5 UI code generator 5.15.4
+# Created by: PyQt5 UI code generator 5.15.7
 #
 # 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_Dialog(object):
     def setupUi(self, Dialog):
         Dialog.setObjectName("Dialog")
-        Dialog.resize(817, 584)
+        Dialog.resize(864, 649)
         self.gridLayout = QtWidgets.QGridLayout(Dialog)
         self.gridLayout.setObjectName("gridLayout")
         self.sets_comboBox = ElideComboBox(Dialog)
@@ -51,6 +51,21 @@ class Ui_Dialog(object):
         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)
@@ -59,22 +74,44 @@ class Ui_Dialog(object):
         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.gridLayout_2.addWidget(self.graph_checkBox, 1, 5, 1, 1)
-        self.graph_comboBox = QtWidgets.QComboBox(self.groupBox)
+        self.minx_line = QtWidgets.QLineEdit(self.groupBox)
-        self.graph_comboBox.setEnabled(False)
+        self.minx_line.setEnabled(False)
-        self.graph_comboBox.setObjectName("graph_comboBox")
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
-        self.gridLayout_2.addWidget(self.graph_comboBox, 1, 2, 1, 1)
+        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.gridLayout_2.addWidget(self.curve_checkbox, 0, 0, 1, 1)
+        self.horizontalLayout.addWidget(self.curve_checkbox)
         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.horizontalLayout.addWidget(self.partial_checkBox)
-        self.parameter_checkbox = QtWidgets.QCheckBox(self.groupBox)
+        self.gridLayout_2.addLayout(self.horizontalLayout, 0, 0, 1, 4)
-        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)
@@ -91,40 +128,38 @@ class Ui_Dialog(object):
         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.stackPage1 = QtWidgets.QWidget()
-        self.page.setGeometry(QtCore.QRect(0, 0, 399, 346))
+        self.stackPage1.setObjectName("stackPage1")
-        self.page.setObjectName("page")
+        self.gridLayout_3 = QtWidgets.QGridLayout(self.stackPage1)
-        self.gridLayout_3 = QtWidgets.QGridLayout(self.page)
         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.stack.addTab(self.stackPage1, "")
-        self.page_2 = QtWidgets.QWidget()
+        self.stackPage2 = QtWidgets.QWidget()
-        self.page_2.setGeometry(QtCore.QRect(0, 0, 399, 346))
+        self.stackPage2.setObjectName("stackPage2")
-        self.page_2.setObjectName("page_2")
+        self.verticalLayout_2 = QtWidgets.QVBoxLayout(self.stackPage2)
-        self.verticalLayout_2 = QtWidgets.QVBoxLayout(self.page_2)
         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 +168,14 @@ 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.stack.addTab(self.stackPage2, "")
-        self.page_3 = QtWidgets.QWidget()
+        self.stackPage3 = QtWidgets.QWidget()
-        self.page_3.setGeometry(QtCore.QRect(0, 0, 399, 346))
+        self.stackPage3.setObjectName("stackPage3")
-        self.page_3.setObjectName("page_3")
+        self.verticalLayout_3 = QtWidgets.QVBoxLayout(self.stackPage3)
-        self.verticalLayout_3 = QtWidgets.QVBoxLayout(self.page_3)
         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 +193,34 @@ 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.stack.addTab(self.stackPage3, "")
         self.gridLayout.addWidget(self.stack, 0, 1, 3, 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.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.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.setTabText(self.stack.indexOf(self.stackPage1), _translate("Dialog", "Plot"))
-        self.stack.setItemText(self.stack.indexOf(self.page_2), _translate("Dialog", "Statistics"))
+        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 +229,6 @@ 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"))
 from ..lib.forms import ElideComboBox
 from pyqtgraph import GraphicsLayoutWidget

src/gui_qt/data/container.py

@@ -553,7 +553,9 @@ 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()
 
@@ -605,7 +607,7 @@ 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:

src/gui_qt/data/datawidget/datawidget.py

@@ -17,6 +17,7 @@ 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)
 
     def __init__(self, parent=None):
         super().__init__(parent=parent)
@@ -387,6 +388,10 @@ 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 +400,6 @@ 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 +418,7 @@ 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
+        plt_action = save_action = extend_action = None
-        save_action = None
         menu.addSeparator()
         col_menu = menu.addMenu('Color cycle')
         for c in available_cycles.keys():
@@ -446,6 +449,7 @@ 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 +473,9 @@ 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())
 

src/gui_qt/fit/result.py

@@ -11,7 +11,7 @@ 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):
@@ -20,10 +20,17 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
 
         self._management = management
 
+        self.maxx_line.setValidator(QtGui.QDoubleValidator())
+        self.minx_line.setValidator(QtGui.QDoubleValidator())
+        self.numx_line.setValidator(QtGui.QIntValidator())
+        self.extrapolate_box.stateChanged.connect(lambda x: self.maxx_line.setEnabled(x))
+        self.extrapolate_box.stateChanged.connect(lambda x: self.minx_line.setEnabled(x))
+        self.extrapolate_box.stateChanged.connect(lambda x: self.numx_line.setEnabled(x))
+
         self._prevs = {}
         self._models = {}
 
-        for (res, parts) in results:
+        for res in results:
             idx = res.idx
             data_k = management.data[idx]
 
@@ -36,8 +43,7 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
             for fit in data_k.get_fits():
                 self._prevs[idx].append((fit.name, fit.statistics, fit.nobs-fit.nvar))
 
-        self._results = {res.idx: res for (res, _) in results}
+        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)
@@ -273,12 +279,75 @@ 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
+
+            extrapolate = [None, None, None]
+            if self.extrapolate_box.isChecked():
+                try:
+                    extrapolate[0] = float(self.minx_line.text())
+                except TypeError:
+                    pass
+                try:
+                    extrapolate[1] = float(self.maxx_line.text())
+                except TypeError:
+                    pass
+                try:
+                    extrapolate[2] = int(self.numx_line.text())
+                except TypeError:
+                    pass
+
+
+            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/main/mainwindow.py

@@ -11,10 +11,10 @@ from pyqtgraph import ViewBox
 from nmreval.configs import *
 
 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 ..fit.result import FitExtension, QFitResult
 from ..graphs.graphwindow import QGraphWindow
 from ..graphs.movedialog import QMover
 from ..io.fcbatchreader import QFCReader
@@ -164,6 +164,7 @@ 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.newGraph.connect(self.new_graph)
@@ -907,10 +908,10 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             res_dialog.redoFit.connect(self.management.redo_fits)
             res_dialog.show()
 
-    @QtCore.pyqtSlot(dict, list, str, bool, dict)
+    @QtCore.pyqtSlot(dict, list, str, bool, bool, list)
-    def accepts_fit(self, res: dict, opts: list, param_graph: str, show_fit: bool, parts: dict) -> None:
+    def accepts_fit(self, res: dict, opts: list, param_graph: str, show_fit: bool, parts: bool, extrapolate: list) -> None:
         self.fit_dialog.set_parameter(res)
-        self.management.make_fits(res, opts, param_graph, show_fit, parts)
+        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 +923,16 @@ 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()
+        print(res)
+        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 +942,6 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
         helper.show()
 
-
     @QtCore.pyqtSlot(name='on_actionShift_triggered')
     def shift_dialog(self):
         s = QShift(self)

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
@@ -482,7 +484,7 @@ class UpperManagement(QtCore.QObject):
                 parameter[set_id] = (new_values, set_parameter[1])
         self.start_fit(*self.__fit_options)
 
-    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 +493,7 @@ 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 +506,26 @@ 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 +550,16 @@ class UpperManagement(QtCore.QObject):
                 f_id_list.append(f_id)
                 data_k.set_fits(f_id)
 
-            gid = data_k.graph
+                if parts:
-
-            if k in parts and show_fit:
                     color_scheme = available_cycles['colorblind']
-                for subfunc, col in zip(parts[k], cycle(color_scheme)):
+                    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)
 
                         f_id_list.append(sub_f_id)
-
+            gid = data_k.graph
         self.delete_sets(tobedeleted)
 
         if accepted and (param_graph != '-1'):
@@ -546,6 +567,27 @@ 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)
 

src/nmreval/fit/model.py

@@ -126,12 +126,12 @@ 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/result.py

@@ -9,6 +9,7 @@ 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 +18,7 @@ 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 +38,10 @@ 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, x_orig, y_orig, p, fun_kwargs, idx, nobs, nvar, corr, pcorr) -> FitResult:
         if np.all(x_orig > 0) and (np.max(x_orig) > 100 * np.min(x_orig)):
             islog = True
         else:
@@ -48,7 +49,7 @@ 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:
@@ -62,15 +63,6 @@ class FitResultCreator:
         parameters = OrderedDict([(k, v) for k, v in zip(pnames, p)])
         p_final = [p.value for p in parameters.values()]
 
-        part_functions = []
-
-        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))
-
         _y = model.func(p_final, _x, **fun_kwargs)
         resid = model.func(p_final, x_orig, **fun_kwargs) - y_orig
 
@@ -97,13 +89,10 @@ class FitResultCreator:
                 correlation = corr
                 partial_correlation = pcorr
 
-        return (
+        return FitResult(_x, _y, x_orig, y_orig, parameters, fun_kwargs, resid,
-            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),
+                         islog=islog, func=model)
-            part_functions,
-        )
 
     @staticmethod
     def calc_statistics(y, residual, nobs=None, nvar=None):
@@ -141,8 +130,11 @@ class FitResultCreator:
 
 class FitResult(Points):
 
-    def __init__(self, x, y, x_data, y_data, params, fun_kwargs, resid, nobs, nvar, name, stats,
+    def __init__(self, x: np.ndarray, y: np.ndarray,
-                 idx=None, corr=None, pcorr=None, islog=False,
+                 x_data: np.ndarray, y_data: np.ndarray,
+                 params: dict, fun_kwargs: dict,
+                 resid: np.ndarray, nobs: int, nvar: int, name: str, stats: dict,
+                 idx=None, corr=None, pcorr=None, islog=False, func=None,
                  **kwargs):
 
         self.parameter, name = self._prepare_names(params, name)
@@ -162,6 +154,7 @@ 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):
@@ -200,6 +193,13 @@ 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()]
@@ -215,6 +215,7 @@ class FitResult(Points):
         print('  #var  :', self.nvar)
         print('\nParameter')
         print(self._parameter_string())
+
         if statistics:
             print('Statistics')
             for k, v in self.statistics.items():
@@ -342,3 +343,24 @@ 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 calcualate new y values')
+
+        new_fit = self.copy()
+        y_values = self.func.func(self.p_final, x_values, **self.fun_kwargs)
+        new_fit.set_data(x_values, y_values)
+
+        return new_fit
+
+
+    def sub(self, x_values):
+        part_functions = []
+        for sub_name, sub_y in zip(self.func.sub_name(), self.func.sub(self.p_final, x_values, **self.fun_kwargs)):
+            if np.iscomplexobj(sub_y):
+                part_functions.append(Signal(x_values, sub_y, name=sub_name))
+            else:
+                part_functions.append(Points(x_values, sub_y, name=sub_name))
+
+        return part_functions

src/resources/_ui/fitresult.ui

@@ -6,8 +6,8 @@
    <rect>
     <x>0</x>
     <y>0</y>
-    <width>817</width>
+    <width>864</width>
-    <height>584</height>
+    <height>649</height>
    </rect>
   </property>
   <property name="windowTitle">
@@ -98,7 +98,37 @@
       <property name="spacing">
        <number>3</number>
       </property>
-      <item row="1" column="1">
+      <item row="1" column="0">
+       <widget class="QCheckBox" name="extrapolate_box">
+        <property name="toolTip">
+         <string>Extrapolates only main function</string>
+        </property>
+        <property name="text">
+         <string>Extrapolate curves</string>
+        </property>
+       </widget>
+      </item>
+      <item row="0" column="5">
+       <widget class="QCheckBox" name="parameter_checkbox">
+        <property name="text">
+         <string>Plot parameter</string>
+        </property>
+       </widget>
+      </item>
+      <item row="1" column="6">
+       <widget class="QComboBox" name="graph_comboBox">
+        <property name="enabled">
+         <bool>false</bool>
+        </property>
+        <property name="sizePolicy">
+         <sizepolicy hsizetype="Expanding" vsizetype="Fixed">
+          <horstretch>0</horstretch>
+          <verstretch>0</verstretch>
+         </sizepolicy>
+        </property>
+       </widget>
+      </item>
+      <item row="1" column="5">
        <widget class="QCheckBox" name="graph_checkBox">
         <property name="sizePolicy">
          <sizepolicy hsizetype="Maximum" vsizetype="Fixed">
@@ -107,21 +137,71 @@
          </sizepolicy>
         </property>
         <property name="text">
-         <string>New graph</string>
+         <string>New graph for parameter</string>
         </property>
         <property name="checked">
          <bool>true</bool>
         </property>
        </widget>
       </item>
-      <item row="1" column="2">
+      <item row="1" column="1">
-       <widget class="QComboBox" name="graph_comboBox">
+       <widget class="QLineEdit" name="minx_line">
         <property name="enabled">
          <bool>false</bool>
         </property>
+        <property name="sizePolicy">
+         <sizepolicy hsizetype="Preferred" vsizetype="Fixed">
+          <horstretch>0</horstretch>
+          <verstretch>0</verstretch>
+         </sizepolicy>
+        </property>
+        <property name="toolTip">
+         <string>Leave empty to start at lowest point</string>
+        </property>
+        <property name="placeholderText">
+         <string>min x</string>
+        </property>
        </widget>
       </item>
-      <item row="0" column="0">
+      <item row="0" column="4" rowspan="2">
+       <widget class="Line" name="line_2">
+        <property name="orientation">
+         <enum>Qt::Vertical</enum>
+        </property>
+       </widget>
+      </item>
+      <item row="1" column="2">
+       <widget class="QLineEdit" name="maxx_line">
+        <property name="enabled">
+         <bool>false</bool>
+        </property>
+        <property name="sizePolicy">
+         <sizepolicy hsizetype="Preferred" vsizetype="Fixed">
+          <horstretch>0</horstretch>
+          <verstretch>0</verstretch>
+         </sizepolicy>
+        </property>
+        <property name="toolTip">
+         <string>Leave empty to start at highest point</string>
+        </property>
+        <property name="placeholderText">
+         <string>max x</string>
+        </property>
+       </widget>
+      </item>
+      <item row="1" column="3">
+       <widget class="QLineEdit" name="numx_line">
+        <property name="enabled">
+         <bool>false</bool>
+        </property>
+        <property name="placeholderText">
+         <string># pts</string>
+        </property>
+       </widget>
+      </item>
+      <item row="0" column="0" colspan="4">
+       <layout class="QHBoxLayout" name="horizontalLayout">
+        <item>
          <widget class="QCheckBox" name="curve_checkbox">
           <property name="text">
            <string>Plot fit curve</string>
@@ -131,22 +211,14 @@
           </property>
          </widget>
         </item>
-      <item row="1" column="0">
+        <item>
          <widget class="QCheckBox" name="partial_checkBox">
           <property name="text">
            <string>Plot partial functions</string>
           </property>
          </widget>
         </item>
-      <item row="0" column="1">
+       </layout>
-       <widget class="QCheckBox" name="parameter_checkbox">
-        <property name="text">
-         <string>Plot parameter</string>
-        </property>
-        <property name="checked">
-         <bool>true</bool>
-        </property>
-       </widget>
       </item>
      </layout>
     </widget>
@@ -180,7 +252,7 @@
     </widget>
    </item>
    <item row="0" column="1" rowspan="3">
-    <widget class="QToolBox" name="stack">
+    <widget class="QTabWidget" name="stack">
      <property name="sizePolicy">
       <sizepolicy hsizetype="MinimumExpanding" vsizetype="Preferred">
        <horstretch>0</horstretch>
@@ -190,19 +262,8 @@
      <property name="currentIndex">
       <number>0</number>
      </property>
-     <property name="tabSpacing">
+     <widget class="QWidget" name="stackPage1" native="true">
-      <number>0</number>
+      <attribute name="title">
-     </property>
-     <widget class="QWidget" name="page">
-      <property name="geometry">
-       <rect>
-        <x>0</x>
-        <y>0</y>
-        <width>399</width>
-        <height>346</height>
-       </rect>
-      </property>
-      <attribute name="label">
        <string>Plot</string>
       </attribute>
       <layout class="QGridLayout" name="gridLayout_3">
@@ -246,16 +307,8 @@
        </item>
       </layout>
      </widget>
-     <widget class="QWidget" name="page_2">
+     <widget class="QWidget" name="stackPage2" native="true">
-      <property name="geometry">
+      <attribute name="title">
-       <rect>
-        <x>0</x>
-        <y>0</y>
-        <width>399</width>
-        <height>346</height>
-       </rect>
-      </property>
-      <attribute name="label">
        <string>Statistics</string>
       </attribute>
       <layout class="QVBoxLayout" name="verticalLayout_2">
@@ -296,16 +349,8 @@
        </item>
       </layout>
      </widget>
-     <widget class="QWidget" name="page_3">
+     <widget class="QWidget" name="stackPage3" native="true">
-      <property name="geometry">
+      <attribute name="title">
-       <rect>
-        <x>0</x>
-        <y>0</y>
-        <width>399</width>
-        <height>346</height>
-       </rect>
-      </property>
-      <attribute name="label">
        <string>Correlations</string>
       </attribute>
       <layout class="QVBoxLayout" name="verticalLayout_3">