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delete graphs should be less leaky;

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BDS: added CD/CC+HF
This commit is contained in:
dominik 2022-08-10 20:00:10 +02:00
parent 168d0fc72c
commit 5120c9d57c
10 changed files with 130 additions and 44 deletions
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4
nmreval/fit/_meta.py
View File

@ -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

16
nmreval/fit/result.py
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@ -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):
path = pathlib.Path(fname)
def save_parameter(self, fname: str | Path, label: str = None, overwrite: bool = False):
path = Path(fname)
if not path.is_file():
overwrite = True

20
nmreval/gui_qt/data/valueeditwidget.py
View File

@ -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):

3
nmreval/gui_qt/fit/fit_parameter.py
View File

@ -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())

4
nmreval/gui_qt/fit/result.py
View File

@ -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, 1, QtWidgets.QTableWidgetItem(convert(pj, 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='str')))
for i, val in enumerate([corr, pcorr]):
if isnan(val):

26
nmreval/gui_qt/graphs/graphwindow.py
View File

@ -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():
item = self.imag_plots[a]
if (item is not None) and (item not in self.graphic.items()):
self.graphic.addItem(item)
if self.real_button.isChecked():
item = self.real_plots[a]
if (item is not None) and item not in self.graphic.items():
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)
for (bttn, plot_dic) in [
(self.real_button, self.real_plots),
(self.imag_button, self.imag_plots),
(self.error_button, self.error_plots),
]:
if bttn.isChecked():
item = plot_dic[a]
if (item is not None) and (item not in self.graphic.items()):
self.graphic.addItem(item)
self.show_legend()

33
nmreval/gui_qt/main/mainwindow.py
View File

@ -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:
self.management.graphs[self.valuewidget.graph_shown].add_external(self._values_plot)
if self.valuewidget.connected_figure is not None:
self.management.graphs[self.valuewidget.connected_figure].add_external(self._values_plot)
else:
if self.valuewidget.graph_shown is not None:
self.management.graphs[self.valuewidget.graph_shown].remove_external(self._values_plot)
if self.valuewidget.connected_figure is not None:
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

10
nmreval/gui_qt/main/management.py
View File

@ -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)

52
nmreval/models/bds.py
View File

@ -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'

6
nmreval/models/relaxation.py
View File

@ -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'):