delete graphs should be less leaky;
BDS: added CD/CC+HF
This commit is contained in:
dominik
parent
168d0fc72c
commit
5120c9d57c
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@ -100,7 +100,9 @@ class MultiModel:
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if v.default is not Parameter.empty}
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for k, v in temp_dic.items():
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key_ = f'{k}_{idx}'
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key_ = k
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if k != 'complex_mode':
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key_ = f'{k}_{idx}'
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kw_dict[key_] = v
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self.fun_kwargs[key_] = v
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self._ext_int_kw[key_] = k
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@ -1,6 +1,9 @@
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import pathlib
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from __future__ import annotations
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import re
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from collections import OrderedDict
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from pathlib import Path
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from typing import Any
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import numpy as np
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from scipy.stats import f as fdist
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@ -14,7 +17,7 @@ from ..utils.text import convert
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class FitResultCreator:
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@staticmethod
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def make_from_session(x_orig, y_orig, idx, kwargs) -> (dict, list):
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def make_from_session(x_orig: np.ndarray, y_orig: np.ndarray, idx: int, kwargs: dict[Any]) -> (dict, list):
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params = OrderedDict()
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for key, pbest, err in zip(kwargs['pnames'], kwargs['parameter'], kwargs['error']):
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@ -191,9 +194,6 @@ class FitResult(Points):
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def model_name(self):
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return self._model_name
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def __len__(self):
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return len(self.parameter)
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def __repr__(self):
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try:
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return 'Fit: ' + self.name
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@ -265,7 +265,7 @@ class FitResult(Points):
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return correlations
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def savetxt(self, fname, err=True):
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def savetxt(self, fname: str | Path, err: bool = True):
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header = self.name + '\n'
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for pval in self.parameter.values():
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header += '{}\t{}\t{}\n'.format(convert(pval.name, old='tex', new='str'), pval.value, pval.error)
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@ -279,8 +279,8 @@ class FitResult(Points):
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else:
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np.savetxt(fname, np.c_[self.x, self.y], header=header)
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def save_parameter(self, fname: str, label: str = None, overwrite: bool = False):
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path = pathlib.Path(fname)
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def save_parameter(self, fname: str | Path, label: str = None, overwrite: bool = False):
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path = Path(fname)
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if not path.is_file():
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overwrite = True
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@ -22,7 +22,7 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
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self.setupUi(self)
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self.graph_shown = None
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self.connected_figure = None
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self.shown_set = None
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self.items = {}
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@ -49,7 +49,7 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
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self.graph_combobox.addItem(k[1], userData=k[0])
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self.graph_combobox.blockSignals(False)
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idx = self.graph_combobox.findData(self.graph_shown)
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idx = self.graph_combobox.findData(self.connected_figure)
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if idx == -1:
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idx = 0
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@ -66,7 +66,7 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
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self.set_combobox.blockSignals(True)
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self.set_combobox.clear()
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self.graph_shown = self.graph_combobox.currentData()
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self.connected_figure = self.graph_combobox.currentData()
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if self.items:
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for sid, name in self.items[(self.graph_combobox.currentData(), self.graph_combobox.currentText())]:
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@ -91,6 +91,16 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
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self.model.loadData(data, mask)
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self.spinBox.setMaximum(self.model.rowCount())
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def remove_graph(self):
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# remove everything
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self.connected_figure = None
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self.items = {}
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self.selection_model.clear()
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while self.model.rowCount():
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self.model.removeRow(0)
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self.graph_combobox.clear()
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self.set_combobox.clear()
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def ctx(self, pos: QtCore.QPoint):
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idx = self.tableView.indexAt(pos)
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if not idx.isValid():
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@ -185,7 +195,7 @@ class ValueEditWidget(QtWidgets.QWidget, Ui_MaskDialog):
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except ValueError:
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yvals.append(complex(self.model.data(idx.sibling(idx.row(), 1))).real)
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self.values_selected.emit(self.graph_shown, xvals, yvals)
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self.values_selected.emit(self.connected_figure, xvals, yvals)
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@QtCore.pyqtSlot(name='on_toolButton_clicked')
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def goto(self):
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@ -323,6 +333,8 @@ class ValueModel(QtCore.QAbstractTableModel):
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self.mask.pop(pos)
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self.endRemoveRows()
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self.total_rows -= rows
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return True
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def addRows(self, num=1):
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@ -270,7 +270,8 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
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else:
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new_param = self.data_values[set_id]
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for i in range(len(new_param)):
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min_len = min(len(new_param), len(parameter))
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for i in range(min_len):
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new_param[i] = parameter[i]
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self.change_data(self.comboBox.currentIndex())
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@ -181,8 +181,8 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
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for pi, pj, corr, pcorr in c:
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cnt = self.corr_tableWidget.rowCount()
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self.corr_tableWidget.insertRow(cnt)
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self.corr_tableWidget.setItem(cnt, 0, QtWidgets.QTableWidgetItem(convert(pi, old='tex', new='html')))
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self.corr_tableWidget.setItem(cnt, 1, QtWidgets.QTableWidgetItem(convert(pj, old='tex', new='html')))
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self.corr_tableWidget.setItem(cnt, 0, QtWidgets.QTableWidgetItem(convert(pi, old='tex', new='str')))
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self.corr_tableWidget.setItem(cnt, 1, QtWidgets.QTableWidgetItem(convert(pj, old='tex', new='str')))
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for i, val in enumerate([corr, pcorr]):
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if isnan(val):
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@ -146,7 +146,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
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toplevel = len(self.sets)
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self.sets.append(n)
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real_plot.setZValue(2*toplevel+1)
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if real_plot:
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real_plot.setZValue(2*toplevel+1)
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if imag_plot:
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imag_plot.setZValue(2*toplevel+1)
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if err_plot:
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@ -221,20 +222,15 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
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if a not in self.active:
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self.active.append(a)
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if self.imag_button.isChecked():
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item = self.imag_plots[a]
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if (item is not None) and (item not in self.graphic.items()):
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self.graphic.addItem(item)
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if self.real_button.isChecked():
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item = self.real_plots[a]
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if (item is not None) and item not in self.graphic.items():
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self.graphic.addItem(item)
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if self.error_button.isChecked():
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item = self.error_plots[a]
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if (item is not None) and (item not in self.graphic.items()):
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self.graphic.addItem(item)
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for (bttn, plot_dic) in [
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(self.real_button, self.real_plots),
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(self.imag_button, self.imag_plots),
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(self.error_button, self.error_plots),
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]:
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if bttn.isChecked():
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item = plot_dic[a]
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if (item is not None) and (item not in self.graphic.items()):
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self.graphic.addItem(item)
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self.show_legend()
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@ -319,11 +319,15 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
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@QtCore.pyqtSlot(str)
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def remove_graph(self, gid: str):
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self.datawidget.remove_item(gid)
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val_figure = self.valuewidget.connected_figure
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self.valuewidget.remove_graph()
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w = None
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for w in self.area.subWindowList():
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wdgt = w.widget()
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if wdgt.id == gid:
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wdgt.disconnect()
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wdgt.scene.disconnect()
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if wdgt == self.current_graph_widget:
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if self.ptsselectwidget.connected_figure == gid:
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self.ptsselectwidget.connected_figure = None
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@ -338,20 +342,35 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
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for item in self.fit_dialog.preview_lines:
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self.current_graph_widget.remove_external(item)
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if self.valuewidget.graph_shown == gid:
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if val_figure == gid:
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self.tabWidget.setCurrentIndex(0)
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self.current_graph_widget.enable_picking(False)
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self.current_graph_widget = None
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self.management.current_graph = ''
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self.current_plotitem = None
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wdgt.setParent(None)
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try:
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wdgt.deleteLater()
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except AttributeError:
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pass
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break
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if w is not None:
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self.area.removeSubWindow(w)
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w.close()
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try:
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w.deleteLater()
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except AttributeError:
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pass
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if self.current_graph_widget is None:
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self.area.activateNextSubWindow()
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if self.area.subWindowList():
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self.area.activateNextSubWindow()
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@QtCore.pyqtSlot(str)
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def set_graph(self, key: str):
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@ -500,11 +519,11 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
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if onoff: # Values
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self.valuewidget(self.management.graphs.tree())
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self.valuewidget.connected_figure = self.management.current_graph
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if self.valuewidget.graph_shown is not None:
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self.management.graphs[self.valuewidget.graph_shown].add_external(self._values_plot)
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if self.valuewidget.connected_figure is not None:
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self.management.graphs[self.valuewidget.connected_figure].add_external(self._values_plot)
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else:
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if self.valuewidget.graph_shown is not None:
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self.management.graphs[self.valuewidget.graph_shown].remove_external(self._values_plot)
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if self.valuewidget.connected_figure is not None:
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self.management.graphs[self.valuewidget.connected_figure].remove_external(self._values_plot)
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def _select_integralwidget(self, onoff: bool, pick_required: bool):
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if self.current_graph_widget is None:
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@ -736,7 +755,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
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def plot_selected_values(self, gid: str, x: list, y: list):
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self._values_plot.setData(x=x, y=y)
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if gid != self.valuewidget.connected_figure:
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if gid != self.valuewidget.connected_figure and self.valuewidget.connected_figure is not None:
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self.management.graphs[self.valuewidget.connected_figure].remove_external(self._values_plot)
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self.management.graphs[gid].add_external(self._values_plot)
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self.valuewidget.connected_figure = gid
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@ -393,12 +393,12 @@ class UpperManagement(QtCore.QObject):
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for set_id, set_params in model_p['parameter'].items():
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data_i = self.data[set_id]
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if we == 'Deltay':
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if we.lower() == 'deltay':
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we = data_i.y_err**2
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if m_complex is None or m_complex == 1:
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_y = data_i.y.real
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elif m_complex == 2 and np.iscomplexobj(self.data[set_id].y):
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elif m_complex == 2 and np.iscomplexobj(data_i.y):
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_y = data_i.y.imag
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else:
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_y = data_i.y
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@ -507,7 +507,9 @@ class UpperManagement(QtCore.QObject):
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accepted.append(fit)
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data_name = f' ({data_k.name})'
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if show_fit:
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fit.name += data_name
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f_id = self.add(fit, color=color, src=k)
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f_id_list.append(f_id)
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@ -516,9 +518,11 @@ class UpperManagement(QtCore.QObject):
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gid = data_k.graph
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if k in parts and show_fit:
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for subfunc, col in zip(parts[k], TUColorsC):
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color_scheme = available_cycles['colorblind']
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for subfunc, col in zip(parts[k], cycle(color_scheme)):
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subfunc.value = data_k.value
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subfunc.group = data_k.group
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subfunc.name += data_name
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sub_f_id = self.add(subfunc, color=col, linestyle=LineStyle.Dashed, symbol=SymbolStyle.No)
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f_id_list.append(sub_f_id)
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@ -88,6 +88,58 @@ class EpsInfty:
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return ret_val
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class CCwithHFW:
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name = 'CC + HF wing'
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type = 'Dielectric Spectroscopy'
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equation = r'\Delta\epsilon CC(\omega, \tau, \alpha) / CD(\omega, \tau_{c}, \beta-\delta)'
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params = [r'\Delta\epsilon', r'\tau', r'\alpha', r'\tau_{c}', '\delta']
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bounds = [(0, None), (0, None), (0, 1), (0, None), (0, 1)]
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iscomplex = True
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@staticmethod
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def func(x, deps, tau, alpha, tauc, delta, complex_mode: int = 0):
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w = 2*np.pi*x
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numerator = (1 + 1j*w*tauc)**(alpha-delta)
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denominator = 1 + (1j*w*tau)**alpha
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epsilon = deps * np.conjugate(numerator / denominator)
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if complex_mode == 0:
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return epsilon
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elif complex_mode == 1:
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return epsilon.real
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elif complex_mode == 2:
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return epsilon.imag
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else:
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raise ValueError(f'{complex_mode!r} has not value 0, 1, or 2')
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class CDwithHFW:
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name = 'CD + HF wing'
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type = 'Dielectric Spectroscopy'
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equation = r'\Delta\epsilon CD(\omega, \tau, \gamma) / CD(\omega, \tau_{c}, \gamma-\delta)'
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params = [r'\Delta\epsilon', r'\tau', r'\gamma', r'\tau_{c}', '\delta']
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bounds = [(0, None), (0, None), (0, 1), (0, None), (0, 1)]
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iscomplex = True
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@staticmethod
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def func(x, deps, tau, gamma, tauc, delta, complex_mode: int = 0):
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w = 2*np.pi*x
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numerator = (1 + 1j*w*tauc)**(gamma-delta)
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denominator = (1 + 1j*w*tau)**gamma
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epsilon = deps * np.conjugate(numerator / denominator)
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if complex_mode == 0:
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return epsilon
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elif complex_mode == 1:
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return epsilon.real
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elif complex_mode == 2:
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return epsilon.imag
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else:
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raise ValueError(f'{complex_mode!r} has not value 0, 1, or 2')
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class PowerLawBDS:
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name = 'Power Law'
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type = 'Dielectric Spectroscopy'
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@ -61,7 +61,7 @@ class SatRec:
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equation = r'\DeltaM(1-exp(-(x/T_{1})^{\beta})) + M_{0}'
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params = [r'\DeltaM', 'T_{1}', r'\beta', 'M_{0}']
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choices = [('Type', 'is_inv', {'Saturation': False, 'Inversion': True})]
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bounds = [(0, None), (None, None), (0, 1), (0, None)]
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bounds = [(0, None), (0, None), (0, 1), (None, None)]
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@staticmethod
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def func(x, dm, t1, beta, m0, is_inv: bool = True):
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@ -77,7 +77,7 @@ class TwoSatRecAbsolute:
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equation = r'M_{0} + \Sigma \DeltaM_{i}(1-exp(-(x/T_{1,i})^{\beta_{i}}))'
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params = [r'\DeltaM_{1}', 'T_{1,1}', r'\beta_{1}', r'\DeltaM_{2}', 'T_{1,2}', r'\beta_{2}', 'M_{0}']
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choices = [('Type', 'is_inv', {'Saturation': False, 'Inversion': True})]
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bounds = [(None, None), (0, None), (0, 1), (None, None), (0, None), (0, 1), (None, None)]
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bounds = [(0, None), (0, None), (0, 1), (0, None), (0, None), (0, 1), (None, None)]
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@staticmethod
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def func(x, dm1, t11, beta1, dm2, t12, beta2, m0, is_inv: bool = False):
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@ -94,7 +94,7 @@ class TwoSatRecRelative:
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r'(1-R)(1-exp(-(x/T_{1,2})^{\beta_{2}}))]'
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params = [r'\DeltaM', 'M_{0}', 'T_{1,1}', r'\beta_{1}', 'T_{1,2}', r'\beta_{2}', 'R']
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choices = [('Type', 'kind', {'Saturation': 'sat', 'Inversion': 'inv'})]
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bounds = [(None, None), (0, None), (0, 1), (None, None), (0, None), (0, 1), (None, None)]
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bounds = [(0, None), (None, None), (0, None), (0, 1), (0, None), (0, 1), (0, 1)]
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@staticmethod
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def func(x, dm, m0, t11, beta1, t12, beta2, ratio, kind='sat'):
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