delete graphs should be less leaky;

BDS: added CD/CC+HF

nmreval/fit/_meta.py

@@ -100,7 +100,9 @@ class MultiModel:
                         if v.default is not Parameter.empty}
 
             for k, v in temp_dic.items():
-                key_ = f'{k}_{idx}'
+                key_ = k
+                if k != 'complex_mode':
+                    key_ = f'{k}_{idx}'
                 kw_dict[key_] = v
                 self.fun_kwargs[key_] = v
                 self._ext_int_kw[key_] = k

nmreval/fit/result.py

@@ -1,6 +1,9 @@
-import pathlib
+from __future__ import annotations
+
 import re
 from collections import OrderedDict
+from pathlib import Path
+from typing import Any
 
 import numpy as np
 from scipy.stats import f as fdist
@@ -14,7 +17,7 @@ from ..utils.text import convert
 
 class FitResultCreator:
     @staticmethod
-    def make_from_session(x_orig, y_orig, idx, kwargs) -> (dict, list):
+    def make_from_session(x_orig: np.ndarray, y_orig: np.ndarray, idx: int, kwargs: dict[Any]) -> (dict, list):
         params = OrderedDict()
 
         for key, pbest, err in zip(kwargs['pnames'], kwargs['parameter'], kwargs['error']):
@@ -191,9 +194,6 @@ class FitResult(Points):
     def model_name(self):
         return self._model_name
 
-    def __len__(self):
-        return len(self.parameter)
-
     def __repr__(self):
         try:
             return 'Fit: ' + self.name
@@ -265,7 +265,7 @@ class FitResult(Points):
 
         return correlations
 
-    def savetxt(self, fname, err=True):
+    def savetxt(self, fname: str | Path, err: bool = True):
         header = self.name + '\n'
         for pval in self.parameter.values():
             header += '{}\t{}\t{}\n'.format(convert(pval.name, old='tex', new='str'), pval.value, pval.error)
@@ -279,8 +279,8 @@ class FitResult(Points):
         else:
             np.savetxt(fname, np.c_[self.x, self.y], header=header)
 
-    def save_parameter(self, fname: str, label: str = None, overwrite: bool = False):
+    def save_parameter(self, fname: str | Path, label: str = None, overwrite: bool = False):
-        path = pathlib.Path(fname)
+        path = Path(fname)
         if not path.is_file():
             overwrite = True
 

nmreval/gui_qt/data/valueeditwidget.py

@@ -22,7 +22,7 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
 
         self.setupUi(self)
 
-        self.graph_shown = None
+        self.connected_figure = None
         self.shown_set = None
         self.items = {}
 
@@ -49,7 +49,7 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
             self.graph_combobox.addItem(k[1], userData=k[0])
         self.graph_combobox.blockSignals(False)
 
-        idx = self.graph_combobox.findData(self.graph_shown)
+        idx = self.graph_combobox.findData(self.connected_figure)
         if idx == -1:
             idx = 0
 
@@ -66,7 +66,7 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
 
         self.set_combobox.blockSignals(True)
         self.set_combobox.clear()
-        self.graph_shown = self.graph_combobox.currentData()
+        self.connected_figure = self.graph_combobox.currentData()
 
         if self.items:
             for sid, name in self.items[(self.graph_combobox.currentData(), self.graph_combobox.currentText())]:
@@ -91,6 +91,16 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
         self.model.loadData(data, mask)
         self.spinBox.setMaximum(self.model.rowCount())
 
+    def remove_graph(self):
+        # remove everything
+        self.connected_figure = None
+        self.items = {}
+        self.selection_model.clear()
+        while self.model.rowCount():
+            self.model.removeRow(0)
+        self.graph_combobox.clear()
+        self.set_combobox.clear()
+
     def ctx(self, pos: QtCore.QPoint):
         idx = self.tableView.indexAt(pos)
         if not idx.isValid():
@@ -185,7 +195,7 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
             except ValueError:
                 yvals.append(complex(self.model.data(idx.sibling(idx.row(), 1))).real)
 
-        self.values_selected.emit(self.graph_shown, xvals, yvals)
+        self.values_selected.emit(self.connected_figure, xvals, yvals)
 
     @QtCore.pyqtSlot(name='on_toolButton_clicked')
     def goto(self):
@@ -323,6 +333,8 @@ class ValueModel(QtCore.QAbstractTableModel):
             self.mask.pop(pos)
 
         self.endRemoveRows()
+        self.total_rows -= rows
+
         return True
 
     def addRows(self, num=1):

nmreval/gui_qt/fit/fit_parameter.py

@@ -270,7 +270,8 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
 
         else:
             new_param = self.data_values[set_id]
-            for i in range(len(new_param)):
+            min_len = min(len(new_param), len(parameter))
+            for i in range(min_len):
                 new_param[i] = parameter[i]
 
             self.change_data(self.comboBox.currentIndex())

nmreval/gui_qt/fit/result.py

@@ -181,8 +181,8 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
         for pi, pj, corr, pcorr in c:
             cnt = self.corr_tableWidget.rowCount()
             self.corr_tableWidget.insertRow(cnt)
-            self.corr_tableWidget.setItem(cnt, 0, QtWidgets.QTableWidgetItem(convert(pi, old='tex', new='html')))
+            self.corr_tableWidget.setItem(cnt, 0, QtWidgets.QTableWidgetItem(convert(pi, old='tex', new='str')))
-            self.corr_tableWidget.setItem(cnt, 1, QtWidgets.QTableWidgetItem(convert(pj, old='tex', new='html')))
+            self.corr_tableWidget.setItem(cnt, 1, QtWidgets.QTableWidgetItem(convert(pj, old='tex', new='str')))
 
             for i, val in enumerate([corr, pcorr]):
                 if isnan(val):

nmreval/gui_qt/graphs/graphwindow.py

@@ -146,7 +146,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             toplevel = len(self.sets)
             self.sets.append(n)
 
-            real_plot.setZValue(2*toplevel+1)
+            if real_plot:
+                real_plot.setZValue(2*toplevel+1)
             if imag_plot:
                 imag_plot.setZValue(2*toplevel+1)
             if err_plot:
@@ -221,20 +222,15 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
             if a not in self.active:
                 self.active.append(a)
 
-            if self.imag_button.isChecked():
+            for (bttn, plot_dic) in [
-                item = self.imag_plots[a]
+                (self.real_button, self.real_plots),
-                if (item is not None) and (item not in self.graphic.items()):
+                (self.imag_button, self.imag_plots),
-                    self.graphic.addItem(item)
+                (self.error_button, self.error_plots),
-
+            ]:
-            if self.real_button.isChecked():
+                if bttn.isChecked():
-                item = self.real_plots[a]
+                    item = plot_dic[a]
-                if (item is not None) and  item not in self.graphic.items():
+                    if (item is not None) and (item not in self.graphic.items()):
-                    self.graphic.addItem(item)
+                        self.graphic.addItem(item)
-
-            if self.error_button.isChecked():
-                item = self.error_plots[a]
-                if (item is not None) and (item not in self.graphic.items()):
-                    self.graphic.addItem(item)
 
         self.show_legend()
 

nmreval/gui_qt/main/mainwindow.py

@@ -319,11 +319,15 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
     @QtCore.pyqtSlot(str)
     def remove_graph(self, gid: str):
         self.datawidget.remove_item(gid)
+        val_figure = self.valuewidget.connected_figure
+        self.valuewidget.remove_graph()
+
         w = None
         for w in self.area.subWindowList():
             wdgt = w.widget()
             if wdgt.id == gid:
                 wdgt.disconnect()
+                wdgt.scene.disconnect()
                 if wdgt == self.current_graph_widget:
                     if self.ptsselectwidget.connected_figure == gid:
                         self.ptsselectwidget.connected_figure = None
@@ -338,20 +342,35 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
                         for item in self.fit_dialog.preview_lines:
                             self.current_graph_widget.remove_external(item)
 
-                    if self.valuewidget.graph_shown == gid:
+                    if val_figure == gid:
                         self.tabWidget.setCurrentIndex(0)
 
+                    self.current_graph_widget.enable_picking(False)
+
                     self.current_graph_widget = None
                     self.management.current_graph = ''
                     self.current_plotitem = None
 
+                wdgt.setParent(None)
+                try:
+                    wdgt.deleteLater()
+                except AttributeError:
+                    pass
+
                 break
 
+
         if w is not None:
+            self.area.removeSubWindow(w)
             w.close()
+            try:
+                w.deleteLater()
+            except AttributeError:
+                pass
 
         if self.current_graph_widget is None:
-            self.area.activateNextSubWindow()
+            if self.area.subWindowList():
+                self.area.activateNextSubWindow()
 
     @QtCore.pyqtSlot(str)
     def set_graph(self, key: str):
@@ -500,11 +519,11 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         if onoff:  # Values
             self.valuewidget(self.management.graphs.tree())
             self.valuewidget.connected_figure = self.management.current_graph
-            if self.valuewidget.graph_shown is not None:
+            if self.valuewidget.connected_figure is not None:
-                self.management.graphs[self.valuewidget.graph_shown].add_external(self._values_plot)
+                self.management.graphs[self.valuewidget.connected_figure].add_external(self._values_plot)
         else:
-            if self.valuewidget.graph_shown is not None:
+            if self.valuewidget.connected_figure is not None:
-                self.management.graphs[self.valuewidget.graph_shown].remove_external(self._values_plot)
+                self.management.graphs[self.valuewidget.connected_figure].remove_external(self._values_plot)
 
     def _select_integralwidget(self, onoff: bool, pick_required: bool):
         if self.current_graph_widget is None:
@@ -736,7 +755,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
 
     def plot_selected_values(self, gid: str, x: list, y: list):
         self._values_plot.setData(x=x, y=y)
-        if gid != self.valuewidget.connected_figure:
+        if gid != self.valuewidget.connected_figure and self.valuewidget.connected_figure is not None:
             self.management.graphs[self.valuewidget.connected_figure].remove_external(self._values_plot)
             self.management.graphs[gid].add_external(self._values_plot)
             self.valuewidget.connected_figure = gid

nmreval/gui_qt/main/management.py

@@ -393,12 +393,12 @@ class UpperManagement(QtCore.QObject):
 
             for set_id, set_params in model_p['parameter'].items():
                 data_i = self.data[set_id]
-                if we == 'Deltay':
+                if we.lower() == 'deltay':
                     we = data_i.y_err**2
 
                 if m_complex is None or m_complex == 1:
                     _y = data_i.y.real
-                elif m_complex == 2 and np.iscomplexobj(self.data[set_id].y):
+                elif m_complex == 2 and np.iscomplexobj(data_i.y):
                     _y = data_i.y.imag
                 else:
                     _y = data_i.y
@@ -507,7 +507,9 @@ class UpperManagement(QtCore.QObject):
 
             accepted.append(fit)
 
+            data_name = f' ({data_k.name})'
             if show_fit:
+                fit.name += data_name
                 f_id = self.add(fit, color=color, src=k)
 
                 f_id_list.append(f_id)
@@ -516,9 +518,11 @@ class UpperManagement(QtCore.QObject):
             gid = data_k.graph
 
             if k in parts and show_fit:
-                for subfunc, col in zip(parts[k], TUColorsC):
+                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)

nmreval/models/bds.py

@@ -88,6 +88,58 @@ class EpsInfty:
         return ret_val
 
 
+class CCwithHFW:
+    name = 'CC + HF wing'
+    type = 'Dielectric Spectroscopy'
+    equation = r'\Delta\epsilon CC(\omega, \tau, \alpha) / CD(\omega, \tau_{c}, \beta-\delta)'
+    params = [r'\Delta\epsilon', r'\tau', r'\alpha', r'\tau_{c}', '\delta']
+    bounds = [(0, None), (0, None), (0, 1), (0, None), (0, 1)]
+    iscomplex = True
+
+    @staticmethod
+    def func(x, deps, tau, alpha, tauc, delta, complex_mode: int = 0):
+        w = 2*np.pi*x
+        numerator = (1 + 1j*w*tauc)**(alpha-delta)
+        denominator = 1 + (1j*w*tau)**alpha
+
+        epsilon = deps * np.conjugate(numerator / denominator)
+
+        if complex_mode == 0:
+            return epsilon
+        elif complex_mode == 1:
+            return epsilon.real
+        elif complex_mode == 2:
+            return epsilon.imag
+        else:
+            raise ValueError(f'{complex_mode!r} has not value 0, 1, or 2')
+
+
+class CDwithHFW:
+    name = 'CD + HF wing'
+    type = 'Dielectric Spectroscopy'
+    equation = r'\Delta\epsilon CD(\omega, \tau, \gamma) / CD(\omega, \tau_{c}, \gamma-\delta)'
+    params = [r'\Delta\epsilon', r'\tau', r'\gamma', r'\tau_{c}', '\delta']
+    bounds = [(0, None), (0, None), (0, 1), (0, None), (0, 1)]
+    iscomplex = True
+
+    @staticmethod
+    def func(x, deps, tau, gamma, tauc, delta, complex_mode: int = 0):
+        w = 2*np.pi*x
+        numerator = (1 + 1j*w*tauc)**(gamma-delta)
+        denominator = (1 + 1j*w*tau)**gamma
+
+        epsilon = deps * np.conjugate(numerator / denominator)
+
+        if complex_mode == 0:
+            return epsilon
+        elif complex_mode == 1:
+            return epsilon.real
+        elif complex_mode == 2:
+            return epsilon.imag
+        else:
+            raise ValueError(f'{complex_mode!r} has not value 0, 1, or 2')
+
+
 class PowerLawBDS:
     name = 'Power Law'
     type = 'Dielectric Spectroscopy'

nmreval/models/relaxation.py

@@ -61,7 +61,7 @@ class SatRec:
     equation = r'\DeltaM(1-exp(-(x/T_{1})^{\beta})) + M_{0}'
     params = [r'\DeltaM', 'T_{1}', r'\beta', 'M_{0}']
     choices = [('Type', 'is_inv', {'Saturation': False, 'Inversion': True})]
-    bounds = [(0, None), (None, None), (0, 1), (0, None)]
+    bounds = [(0, None), (0, None), (0, 1), (None, None)]
 
     @staticmethod
     def func(x, dm, t1, beta, m0, is_inv: bool = True):
@@ -77,7 +77,7 @@ class TwoSatRecAbsolute:
     equation = r'M_{0} + \Sigma \DeltaM_{i}(1-exp(-(x/T_{1,i})^{\beta_{i}}))'
     params = [r'\DeltaM_{1}', 'T_{1,1}', r'\beta_{1}', r'\DeltaM_{2}', 'T_{1,2}', r'\beta_{2}', 'M_{0}']
     choices = [('Type', 'is_inv', {'Saturation': False, 'Inversion': True})]
-    bounds = [(None, None), (0, None), (0, 1), (None, None), (0, None), (0, 1), (None, None)]
+    bounds = [(0, None), (0, None), (0, 1), (0, None), (0, None), (0, 1), (None, None)]
 
     @staticmethod
     def func(x, dm1, t11, beta1, dm2, t12, beta2, m0, is_inv: bool = False):
@@ -94,7 +94,7 @@ class TwoSatRecRelative:
                r'(1-R)(1-exp(-(x/T_{1,2})^{\beta_{2}}))]'
     params = [r'\DeltaM', 'M_{0}', 'T_{1,1}', r'\beta_{1}', 'T_{1,2}', r'\beta_{2}', 'R']
     choices = [('Type', 'kind', {'Saturation': 'sat', 'Inversion': 'inv'})]
-    bounds = [(None, None), (0, None), (0, 1), (None, None), (0, None), (0, 1), (None, None)]
+    bounds = [(0, None), (None, None), (0, None), (0, 1), (0, None), (0, 1), (0, 1)]
 
     @staticmethod
     def func(x, dm, m0, t11, beta1, t12, beta2, ratio, kind='sat'):