dev (#283)

Co-authored-by: Dominik Demuth <dominik.demuth@physik.tu-darmstadt.de>
Reviewed-on: IPKM/nmreval#283

src/gui_qt/data/datawidget/datawidget.py

@@ -17,7 +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)
+    extendFits = QtCore.pyqtSignal(list, bool)
 
     # noinspection PyUnresolvedReferences
     def __init__(self, parent=None):
@@ -465,7 +465,7 @@ class DataTree(QtWidgets.QTreeWidget):
         del_action = menu.addAction('Exterminate sets')
         cp_action = menu.addAction('Replicate sets')
         cat_action = menu.addAction('Join us!')
-        plt_action = save_action = extend_action = None
+        plt_action = save_action = extend_action = subfit_action = None
         menu.addSeparator()
         col_menu = menu.addMenu('Color cycle')
         for c in available_cycles.keys():
@@ -497,6 +497,7 @@ class DataTree(QtWidgets.QTreeWidget):
             plt_action = menu.addAction('Plot fit parameter')
             save_action = menu.addAction('Save fit parameter')
             extend_action = menu.addAction('Extrapolate fit')
+            subfit_action = menu.addAction('Plot partial functions')
 
         action = menu.exec(evt.globalPos())
 
@@ -504,6 +505,9 @@ class DataTree(QtWidgets.QTreeWidget):
         for gid, sets in idx.items():
             s.extend(sets)
 
+        if action is None:
+            return
+
         if action == del_action:
             self.management.delete_sets(s)
 
@@ -521,7 +525,10 @@ class DataTree(QtWidgets.QTreeWidget):
             self.saveFits.emit(s)
 
         elif action == extend_action:
-            self.extendFits.emit(s)
+            self.extendFits.emit(s, False)
+
+        elif action == subfit_action:
+            self.extendFits.emit(s, True)
 
         elif action.parent() == col_menu:
             self.management.set_cycle(s, action.text())

src/gui_qt/fit/fit_toolbar.py

@@ -10,7 +10,7 @@ class FitToolbar(QtWidgets.QToolBar):
             limit_menu: QtWidgets.QMenu,
             parent=None,
     ):
-        super().__init__(parent=parent)
+        super().__init__('Fit', parent=parent)
 
         self.fit_action = fitaction
         self.region = RegionItem()

src/gui_qt/main/mainwindow.py

@@ -991,15 +991,19 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
             self.editor.setWindowModality(QtCore.Qt.WindowModality.ApplicationModal)
         self.editor.show()
 
-    @QtCore.pyqtSlot(list)
+    @QtCore.pyqtSlot(list, bool)
-    def extend_fit(self, sets: list):
+    def extend_fit(self, sets: list, only_subplots: bool):
+        if only_subplots:
+            self.management.extend_fits(sets, None, True)
+            return
+
         w = FitExtension(self)
         res = w.exec()
         if res:
             p = w.values
             spacefunc = geomspace if p[3] else linspace
             x = spacefunc(p[0], p[1], num=p[2])
-            self.management.extend_fits(sets, x)
+            self.management.extend_fits(sets, x, False)
 
     @QtCore.pyqtSlot(name='on_action_create_fit_function_triggered')
     def open_fitmodel_wizard(self):

src/gui_qt/main/management.py

@@ -711,17 +711,21 @@ class UpperManagement(QtCore.QObject):
 
         self.newData.emit(f_id_list, gid)
 
-    def extend_fits(self, set_id: list, x_range: np.ndarray):
+    def extend_fits(self, set_id: list, x_range: np.ndarray | None, only_subplots: bool):
         graphs = {}
         for sid in set_id:
-            data = self[sid]
+            data = fit = self[sid]
-            fit = data.copy(full=True, keep_color=True)
-            fit.data = fit.data.with_new_x(x_range)
 
             graph_id = data.graph
             if graph_id not in graphs:
                 graphs[graph_id] = []
-            graphs[graph_id].append(self.add(fit))
+
+            if not only_subplots:
+                fit = data.copy(full=True, keep_color=True)
+                if x_range is not None:
+                    fit.data = fit.data.with_new_x(x_range)
+
+                graphs[graph_id].append(self.add(fit))
 
             color_scheme = available_cycles['colorblind']
             for subfunc, col in zip(fit.data.sub(fit.x), cycle(color_scheme)):

src/nmreval/distributions/energy.py

@@ -3,7 +3,12 @@ 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 scipy.integrate import quad
+try:
+    from scipy.integrate import simps as simpson
+except ImportError:
+    from scipy.integrate import simpson
 
 from .base import Distribution
 from ..lib.utils import ArrayLike