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194-fitrange #219

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dominik merged 7 commits from 194-fitrange into master 2024-01-18 18:25:07 +00:00
Conversation 0 Commits 7 Files Changed 12 +368 -274
12 changed files with 368 additions and 274 deletions
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13
src/gui_qt/_py/basewindow.py
View File

@ -1,6 +1,6 @@
# -*- coding: utf-8 -*-
# Form implementation generated from reading ui file 'resources/_ui/basewindow.ui'
# Form implementation generated from reading ui file 'src/resources/_ui/basewindow.ui'
#
# Created by: PyQt5 UI code generator 5.15.10
#
@ -153,15 +153,6 @@ class Ui_BaseWindow(object):
self.toolBar_nmr.setIconSize(QtCore.QSize(24, 24))
self.toolBar_nmr.setObjectName("toolBar_nmr")
BaseWindow.addToolBar(QtCore.Qt.TopToolBarArea, self.toolBar_nmr)
self.toolBar_fit = QtWidgets.QToolBar(BaseWindow)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.toolBar_fit.sizePolicy().hasHeightForWidth())
self.toolBar_fit.setSizePolicy(sizePolicy)
self.toolBar_fit.setIconSize(QtCore.QSize(24, 24))
self.toolBar_fit.setObjectName("toolBar_fit")
BaseWindow.addToolBar(QtCore.Qt.TopToolBarArea, self.toolBar_fit)
self.toolBar_spectrum = QtWidgets.QToolBar(BaseWindow)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
@ -496,7 +487,6 @@ class Ui_BaseWindow(object):
self.toolbar_edit.addAction(self.actionShift)
self.toolBar_nmr.addAction(self.t1action)
self.toolBar_nmr.addAction(self.actionCalculateT1)
self.toolBar_fit.addAction(self.action_FitWidget)
self.toolBar_spectrum.addAction(self.action_edit)
self.toolBar_spectrum.addAction(self.actionPick_position)
self.toolBar_data.addAction(self.actionConcatenate_sets)
@ -537,7 +527,6 @@ class Ui_BaseWindow(object):
self.toolBar.setWindowTitle(_translate("BaseWindow", "Main"))
self.toolbar_edit.setWindowTitle(_translate("BaseWindow", "Math"))
self.toolBar_nmr.setWindowTitle(_translate("BaseWindow", "NMR"))
self.toolBar_fit.setWindowTitle(_translate("BaseWindow", "Fit"))
self.toolBar_spectrum.setWindowTitle(_translate("BaseWindow", "Spectrum"))
self.toolBar_data.setWindowTitle(_translate("BaseWindow", "Data"))
self.action_close.setText(_translate("BaseWindow", "&Quit"))

9
src/gui_qt/_py/fitmodelwidget.py
View File

@ -2,7 +2,7 @@
# Form implementation generated from reading ui file 'src/resources/_ui/fitmodelwidget.ui'
#
# Created by: PyQt5 UI code generator 5.15.9
# Created by: PyQt5 UI code generator 5.15.10
#
# 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.
@ -42,6 +42,7 @@ class Ui_FitParameter(object):
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.parameter_line.sizePolicy().hasHeightForWidth())
self.parameter_line.setSizePolicy(sizePolicy)
self.parameter_line.setMaximumSize(QtCore.QSize(160, 16777215))
self.parameter_line.setText("")
self.parameter_line.setObjectName("parameter_line")
self.horizontalLayout_2.addWidget(self.parameter_line)
@ -51,6 +52,9 @@ class Ui_FitParameter(object):
self.global_checkbox = QtWidgets.QCheckBox(FitParameter)
self.global_checkbox.setObjectName("global_checkbox")
self.horizontalLayout_2.addWidget(self.global_checkbox)
self.reset_button = QtWidgets.QPushButton(FitParameter)
self.reset_button.setObjectName("reset_button")
self.horizontalLayout_2.addWidget(self.reset_button)
self.verticalLayout.addLayout(self.horizontalLayout_2)
self.frame = QtWidgets.QFrame(FitParameter)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Maximum)
@ -82,6 +86,7 @@ class Ui_FitParameter(object):
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.lineEdit.sizePolicy().hasHeightForWidth())
self.lineEdit.setSizePolicy(sizePolicy)
self.lineEdit.setMaximumSize(QtCore.QSize(100, 16777215))
self.lineEdit.setText("")
self.lineEdit.setFrame(True)
self.lineEdit.setAlignment(QtCore.Qt.AlignLeading|QtCore.Qt.AlignLeft|QtCore.Qt.AlignVCenter)
@ -100,6 +105,7 @@ class Ui_FitParameter(object):
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.lineEdit_2.sizePolicy().hasHeightForWidth())
self.lineEdit_2.setSizePolicy(sizePolicy)
self.lineEdit_2.setMaximumSize(QtCore.QSize(100, 16777215))
self.lineEdit_2.setText("")
self.lineEdit_2.setFrame(True)
self.lineEdit_2.setObjectName("lineEdit_2")
@ -122,6 +128,7 @@ class Ui_FitParameter(object):
self.parameter_line.setPlaceholderText(_translate("FitParameter", "0"))
self.fixed_check.setText(_translate("FitParameter", "Fix"))
self.global_checkbox.setText(_translate("FitParameter", "Global"))
self.reset_button.setText(_translate("FitParameter", "Use global"))
self.lineEdit.setToolTip(_translate("FitParameter", "<html><head/><body><p>Lower bound. Same bound is used for all data. Leave empty for no boundary condition.</p></body></html>"))
self.label_3.setText(_translate("FitParameter", "Textlabel"))
self.lineEdit_2.setToolTip(_translate("FitParameter", "<html><head/><body><p>Upper bound. Same bound is used for all data. Leave empty for no boundary condition.</p></body></html>"))

176
src/gui_qt/fit/fit_forms.py
View File

@ -1,138 +1,11 @@
from __future__ import annotations
from nmreval.utils.text import convert
from ..Qt import QtCore, QtWidgets, QtGui
from .._py.fitmodelwidget import Ui_FitParameter
from .._py.save_fitmodel_dialog import Ui_SaveDialog
from ..lib.iconloading import get_icon
from ..lib.tables import TableWidget
class FitModelWidget(QtWidgets.QWidget, Ui_FitParameter):
"""
Widget to show a global parameter
"""
value_requested = QtCore.pyqtSignal(object)
value_changed = QtCore.pyqtSignal(str)
state_changed = QtCore.pyqtSignal()
replace_single_value = QtCore.pyqtSignal(object)
def __init__(self, label: str = 'Fitparameter', parent=None, fixed: bool = False):
super().__init__(parent)
self.setupUi(self)
self.name = label
self.parametername.setText(convert(label) + ' ')
self.parameter_line.setText('1')
self.parameter_line.setMaximumWidth(160)
self.lineEdit.setMaximumWidth(100)
self.lineEdit_2.setMaximumWidth(100)
self.label_3.setText(f'&lt; {convert(label)} &lt;')
self.checkBox.stateChanged.connect(self.enableBounds)
self.global_checkbox.stateChanged.connect(lambda: self.state_changed.emit())
self.parameter_line.editingFinished.connect(self.update_parameter)
self.parameter_line.values_requested.connect(lambda: self.value_requested.emit(self))
self.parameter_line.replace_single_values.connect(lambda: self.replace_single_value.emit(None))
self.parameter_line.editingFinished.connect(lambda: self.value_changed.emit(self.parameter_line.text()))
self.fixed_check.toggled.connect(self.set_fixed)
if fixed:
self.fixed_check.hide()
self.parameter_pos = None
self.func_idx = None
self._linetext = '1'
self.menu = QtWidgets.QMenu(self)
def set_parameter_string(self, p: str):
self.parameter_line.setText(p)
self.parameter_line.setToolTip(p)
def set_bounds(self, lb: float, ub: float, cbox: bool = True):
self.checkBox.setCheckState(QtCore.Qt.Checked if cbox else QtCore.Qt.Unchecked)
for val, bds_line in [(lb, self.lineEdit), (ub, self.lineEdit_2)]:
if val is not None:
bds_line.setText(str(val))
else:
bds_line.setText('')
def enableBounds(self, value: int):
self.lineEdit.setEnabled(value == 2)
self.lineEdit_2.setEnabled(value == 2)
def set_parameter(self, p: float | None, bds: tuple[float, float, bool] = None,
fixed: bool = None, glob: bool = None):
ptext = f'{p:.4g}'
self.set_parameter_string(ptext)
if bds is not None:
self.set_bounds(*bds)
if fixed is not None:
self.fixed_check.setCheckState(QtCore.Qt.CheckState.Unchecked if fixed else QtCore.Qt.CheckState.Checked)
if glob is not None:
self.global_checkbox.setCheckState(QtCore.Qt.CheckState.Checked if glob else QtCore.Qt.CheckState.Unchecked)
def get_parameter(self):
try:
p = float(self.parameter_line.text().replace(',', '.'))
except ValueError:
p = self.parameter_line.text().replace(',', '.')
if self.checkBox.isChecked():
lb_text = self.lineEdit.text()
lb = None
if lb_text:
try:
lb = float(lb_text.replace(',', '.'))
except ValueError:
lb = lb_text
ub_text = self.lineEdit_2.text()
rb = None
if ub_text:
try:
rb = float(ub_text.replace(',', '.'))
except ValueError:
rb = ub_text
else:
lb = rb = None
bounds = (lb, rb)
return p, bounds, not self.fixed_check.isChecked(), self.global_checkbox.isChecked()
@QtCore.pyqtSlot(bool)
def set_fixed(self, state: bool):
# self.global_checkbox.setVisible(not state)
self.frame.setVisible(not state)
@QtCore.pyqtSlot()
def update_parameter(self):
new_value = self.parameter_line.text()
if not new_value:
self.parameter_line.setText('1')
try:
float(new_value)
is_text = False
except ValueError:
is_text = True
self.global_checkbox.setCheckState(False)
self.set_fixed(is_text or self.fixed_check.isChecked())
class QSaveModelDialog(QtWidgets.QDialog, Ui_SaveDialog):
def __init__(self, types=None, parent=None):
super().__init__(parent=parent)
@ -172,30 +45,37 @@ class FitModelTree(QtWidgets.QTreeWidget):
treeChanged = QtCore.pyqtSignal()
itemRemoved = QtCore.pyqtSignal(int)
counterRole = QtCore.Qt.UserRole + 1
operatorRole = QtCore.Qt.UserRole + 2
counterRole = QtCore.Qt.ItemDataRole.UserRole + 1
operatorRole = QtCore.Qt.ItemDataRole.UserRole + 2
def __init__(self, parent=None):
super().__init__(parent=parent)
self.setHeaderHidden(True)
self.setDragEnabled(True)
self.setDragDropMode(QtWidgets.QTreeWidget.InternalMove)
self.setDefaultDropAction(QtCore.Qt.MoveAction)
self.setDefaultDropAction(QtCore.Qt.DropAction.MoveAction)
self.itemSelectionChanged.connect(lambda: self.treeChanged.emit())
def keyPressEvent(self, evt):
operators = [QtCore.Qt.Key_Plus, QtCore.Qt.Key_Asterisk,
QtCore.Qt.Key_Minus, QtCore.Qt.Key_Slash]
operators = [
QtCore.Qt.Key.Key_Plus,
QtCore.Qt.Key.Key_Asterisk,
QtCore.Qt.Key.Key_Minus,
QtCore.Qt.Key.Key_Slash
]
if evt.key() == QtCore.Qt.Key_Delete:
if evt.key() == QtCore.Qt.Key.Key_Delete:
for item in self.selectedItems():
self.remove_function(item)
elif evt.key() == QtCore.Qt.Key_Space:
elif evt.key() == QtCore.Qt.Key.Key_Space:
for item in self.treeWidget.selectedItems():
item.setCheckState(0, QtCore.Qt.Checked) if item.checkState(
0) == QtCore.Qt.Unchecked else item.setCheckState(0, QtCore.Qt.Unchecked)
cs = item.checkState(0)
if cs == QtCore.Qt.CheckState.Unchecked:
item.setCheckState(0, QtCore.Qt.CheckState.Checked)
else:
item.setCheckState(0, QtCore.Qt.CheckState.Unchecked)
elif evt.key() in operators:
idx = operators.index(evt.key())
@ -246,7 +126,7 @@ class FitModelTree(QtWidgets.QTreeWidget):
color = QtGui.QColor(color)
it = QtWidgets.QTreeWidgetItem()
it.setData(0, QtCore.Qt.UserRole, idx)
it.setData(0, QtCore.Qt.ItemDataRole.UserRole, idx)
it.setData(0, self.counterRole, cnt)
it.setData(0, self.operatorRole, op)
it.setText(0, name)
@ -257,7 +137,7 @@ class FitModelTree(QtWidgets.QTreeWidget):
it.setForeground(0, QtGui.QBrush(color))
it.setIcon(0, get_icon(self.icons[op]))
it.setCheckState(0, QtCore.Qt.Checked if active else QtCore.Qt.Unchecked)
it.setCheckState(0, QtCore.Qt.CheckState.Checked if active else QtCore.Qt.CheckState.Unchecked)
if parent is None:
self.addTopLevelItem(it)
@ -277,7 +157,7 @@ class FitModelTree(QtWidgets.QTreeWidget):
def get_selected(self):
try:
it = self.selectedItems()[0]
function_nr = it.data(0, QtCore.Qt.UserRole)
function_nr = it.data(0, QtCore.Qt.ItemDataRole.UserRole)
idx = it.data(0, self.counterRole)
except IndexError:
@ -300,10 +180,10 @@ class FitModelTree(QtWidgets.QTreeWidget):
it = parent.child(i)
child = {
'idx': it.data(0, QtCore.Qt.UserRole),
'idx': it.data(0, QtCore.Qt.ItemDataRole.UserRole),
'op': it.data(0, self.operatorRole),
'pos': pos,
'active': (it.checkState(0) == QtCore.Qt.Checked),
'active': (it.checkState(0) == QtCore.Qt.CheckState.Checked),
'children': []
}
@ -371,8 +251,8 @@ class FitTableWidget(TableWidget):
for (sid, name) in set_ids:
item = QtWidgets.QTableWidgetItem(name)
item.setCheckState(QtCore.Qt.Checked)
item.setData(QtCore.Qt.UserRole+1, sid)
item.setCheckState(QtCore.Qt.CheckState.Checked)
item.setData(QtCore.Qt.ItemDataRole.UserRole+1, sid)
row = self.rowCount()
self.setRowCount(row+1)
self.setItem(row, 0, item)
@ -390,15 +270,15 @@ class FitTableWidget(TableWidget):
for i in range(self.rowCount()):
item = self.item(i, 0)
if item.checkState() == QtCore.Qt.Checked:
if item.checkState() == QtCore.Qt.CheckState.Checked:
mod = self.cellWidget(i, 1).currentData()
if mod is None:
mod = default
if include_name:
arg = (item.data(QtCore.Qt.UserRole+1), item.text())
arg = (item.data(QtCore.Qt.ItemDataRole.UserRole+1), item.text())
else:
arg = item.data(QtCore.Qt.UserRole+1)
arg = item.data(QtCore.Qt.ItemDataRole.UserRole+1)
if mod not in data:
data[mod] = []
@ -411,8 +291,8 @@ class FitTableWidget(TableWidget):
for i in range(self.rowCount()):
item = self.item(i, 0)
if include_name:
ret_val.append((item.data(QtCore.Qt.UserRole+1), item.text()))
ret_val.append((item.data(QtCore.Qt.ItemDataRole.UserRole+1), item.text()))
else:
ret_val.append(item.data(QtCore.Qt.UserRole+1))
ret_val.append(item.data(QtCore.Qt.ItemDataRole.UserRole+1))
return ret_val

160
src/gui_qt/fit/fit_parameter.py
View File

@ -1,14 +1,12 @@
from __future__ import annotations
from typing import Optional
from nmreval.fit.parameter import Parameter
from nmreval.utils.text import convert
from ..Qt import QtWidgets, QtCore, QtGui
from .._py.fitfuncwidget import Ui_FormFit
from .._py.fitmodelwidget import Ui_FitParameter
from ..lib.forms import SelectionWidget
from .fit_forms import FitModelWidget
class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
@ -30,16 +28,15 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
self.scrollwidget2.setLayout(QtWidgets.QVBoxLayout())
def eventFilter(self, src: QtCore.QObject, evt: QtCore.QEvent):
modifiers = QtCore.Qt.KeyboardModifier.ControlModifier | QtCore.Qt.KeyboardModifier.ShiftModifier
if isinstance(evt, QtGui.QKeyEvent):
if (evt.key() == QtCore.Qt.Key_Right) and \
(evt.modifiers() == QtCore.Qt.ControlModifier | QtCore.Qt.ShiftModifier):
if (evt.key() == QtCore.Qt.Key.Key_Right) and (evt.modifiers() == modifiers):
self.change_single_parameter(src.value, sender=src)
self.select_next_preview(1)
return True
elif (evt.key() == QtCore.Qt.Key_Left) and \
(evt.modifiers() == QtCore.Qt.ControlModifier | QtCore.Qt.ShiftModifier):
elif (evt.key() == QtCore.Qt.Key.Key_Left) and (evt.modifiers() == modifiers):
self.change_single_parameter(src.value, sender=src)
self.select_next_preview(-1)
@ -65,7 +62,7 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
self.glob_values = [1] * len(func.params)
for k, v in enumerate(func.params):
widgt = FitModelWidget(label=v, parent=self.scrollwidget)
widgt = ParameterGlobalWidget(name=v, parent=self.scrollwidget)
widgt.parameter_pos = k
widgt.func_idx = idx
try:
@ -95,7 +92,7 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
for w1, w2 in zip(self.global_parameter, self.data_parameter):
w1.parametername.setFixedSize(self.max_width)
w1.checkBox.setFixedSize(self.max_width)
w2.label.setFixedSize(self.max_width)
w2.parametername.setFixedSize(self.max_width)
if hasattr(func, 'choices') and func.choices is not None:
cbox = func.choices
@ -175,7 +172,7 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
# disable single parameter if it is set global, enable if global is unset
widget = self.sender()
idx = self.global_parameter.index(widget)
enable = (widget.global_checkbox.checkState() == QtCore.Qt.Unchecked)
enable = (widget.global_checkbox.checkState() == QtCore.Qt.CheckState.Unchecked)
self.data_parameter[idx].setEnabled(enable)
def select_next_preview(self, direction):
@ -215,7 +212,7 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
param_general = []
for g in self.global_parameter:
if isinstance(g, FitModelWidget):
if isinstance(g, ParameterGlobalWidget):
p_i, bds_i, fixed_i, global_i = g.get_parameter()
parameter_i = Parameter(name=g.name, value=p_i, lb=bds_i[0], ub=bds_i[1], var=fixed_i)
param_general.append(parameter_i)
@ -236,7 +233,7 @@ class QFitParameterWidget(QtWidgets.QWidget, Ui_FormFit):
p = []
for i, (p_i, g) in enumerate(zip(parameter, self.global_parameter)):
if isinstance(g, FitModelWidget):
if isinstance(g, ParameterGlobalWidget):
if (p_i is None) or is_global[i]:
# set has no oen value
p.append(param_general[i].copy())
@ -303,8 +300,8 @@ class ParameterSingleWidget(QtWidgets.QWidget):
self._init_ui()
self.name = name
self.label.setText(convert(name))
self.label.setToolTip('If this is bold then this parameter is only for this data. '
self.parametername.setText(convert(name))
self.parametername.setToolTip('If this is bold then this parameter is only for this data. '
'Otherwise, the general parameter is used and displayed')
# self.value_line.setValidator(QtGui.QDoubleValidator())
@ -316,8 +313,8 @@ class ParameterSingleWidget(QtWidgets.QWidget):
layout.setContentsMargins(2, 2, 2, 2)
layout.setSpacing(2)
self.label = QtWidgets.QLabel(self)
layout.addWidget(self.label)
self.parametername = QtWidgets.QLabel(self)
layout.addWidget(self.parametername)
layout.addSpacerItem(QtWidgets.QSpacerItem(0, 0, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum))
@ -347,6 +344,133 @@ class ParameterSingleWidget(QtWidgets.QWidget):
def show_as_local_parameter(self, is_local: bool):
if is_local:
self.label.setStyleSheet('font-weight: bold;')
self.parametername.setStyleSheet('font-weight: bold;')
else:
self.label.setStyleSheet('')
self.parametername.setStyleSheet('')
class ParameterGlobalWidget(QtWidgets.QWidget, Ui_FitParameter):
"""
Widget to show a global parameter
"""
value_requested = QtCore.pyqtSignal(object)
value_changed = QtCore.pyqtSignal(str)
state_changed = QtCore.pyqtSignal()
replace_single_value = QtCore.pyqtSignal(object)
def __init__(self, name: str = 'Fitparameter', parent=None, fixed: bool = False):
super().__init__(parent)
self.setupUi(self)
self.name = name
self.reset_button.setVisible(False)
self.parametername.setText(convert(name) + ' ')
self.parameter_line.setText('1')
self.parameter_line.setMaximumWidth(160)
self.lineEdit.setMaximumWidth(100)
self.lineEdit_2.setMaximumWidth(100)
self.label_3.setText(f'&lt; {convert(name)} &lt;')
self.checkBox.stateChanged.connect(self.enableBounds)
self.global_checkbox.stateChanged.connect(lambda: self.state_changed.emit())
self.parameter_line.editingFinished.connect(self.update_parameter)
self.parameter_line.values_requested.connect(lambda: self.value_requested.emit(self))
self.parameter_line.replace_single_values.connect(lambda: self.replace_single_value.emit(None))
self.parameter_line.editingFinished.connect(lambda: self.value_changed.emit(self.parameter_line.text()))
self.fixed_check.toggled.connect(self.set_fixed)
if fixed:
self.fixed_check.hide()
self.reset_button.setVisible(False)
self.parameter_pos = None
self.func_idx = None
self._linetext = '1'
self.menu = QtWidgets.QMenu(self)
def set_parameter_string(self, p: str):
self.parameter_line.setText(p)
self.parameter_line.setToolTip(p)
def set_bounds(self, lb: float, ub: float, cbox: bool = True):
self.checkBox.setCheckState(QtCore.Qt.CheckState.Checked if cbox else QtCore.Qt.CheckState.Unchecked)
for val, bds_line in [(lb, self.lineEdit), (ub, self.lineEdit_2)]:
if val is not None:
bds_line.setText(str(val))
else:
bds_line.setText('')
def enableBounds(self, value: int):
self.lineEdit.setEnabled(value == 2)
self.lineEdit_2.setEnabled(value == 2)
def set_parameter(self, p: float | None, bds: tuple[float, float, bool] = None,
fixed: bool = None, glob: bool = None):
ptext = f'{p:.4g}'
self.set_parameter_string(ptext)
if bds is not None:
self.set_bounds(*bds)
if fixed is not None:
self.fixed_check.setCheckState(QtCore.Qt.CheckState.Unchecked if fixed else QtCore.Qt.CheckState.Checked)
if glob is not None:
self.global_checkbox.setCheckState(QtCore.Qt.CheckState.Checked if glob else QtCore.Qt.CheckState.Unchecked)
def get_parameter(self):
try:
p = float(self.parameter_line.text().replace(',', '.'))
except ValueError:
p = self.parameter_line.text().replace(',', '.')
if self.checkBox.isChecked():
lb_text = self.lineEdit.text()
lb = None
if lb_text:
try:
lb = float(lb_text.replace(',', '.'))
except ValueError:
lb = lb_text
ub_text = self.lineEdit_2.text()
rb = None
if ub_text:
try:
rb = float(ub_text.replace(',', '.'))
except ValueError:
rb = ub_text
else:
lb = rb = None
bounds = (lb, rb)
return p, bounds, not self.fixed_check.isChecked(), self.global_checkbox.isChecked()
@QtCore.pyqtSlot(bool)
def set_fixed(self, state: bool):
# self.global_checkbox.setVisible(not state)
self.frame.setVisible(not state)
@QtCore.pyqtSlot()
def update_parameter(self):
new_value = self.parameter_line.text()
if not new_value:
self.parameter_line.setText('1')
try:
float(new_value)
is_text = False
except ValueError:
is_text = True
self.global_checkbox.setCheckState(False)
self.set_fixed(is_text or self.fixed_check.isChecked())

97
src/gui_qt/fit/fit_toolbar.py Normal file
View File

@ -0,0 +1,97 @@
from ..Qt import QtWidgets, QtGui, QtCore
from ..lib.iconloading import get_icon
from ..lib.pg_objects import RegionItem
class FitToolbar(QtWidgets.QToolBar):
def __init__(
self,
fitaction: QtWidgets.QAction,
limit_menu: QtWidgets.QMenu,
parent=None,
):
super().__init__(parent=parent)
self.fit_action = fitaction
self.region = RegionItem()
self.addAction(fitaction)
self.fitlim_button = QtWidgets.QToolButton(self)
self.fitlim_button.setMenu(limit_menu)
self.fitlim_button.setPopupMode(self.fitlim_button.InstantPopup)
self.fitlim_button.setIcon(get_icon('fit_region'))
self.addWidget(self.fitlim_button)
self.label = QtWidgets.QLabel(self)
self.label.setText('L: ')
self.addWidget(self.label)
self.label.setEnabled(False)
self.lineedit = QtWidgets.QLineEdit(self)
self.lineedit.setValidator(QtGui.QDoubleValidator())
self.lineedit.setMaximumWidth(92)
self.addWidget(self.lineedit)
self.lineedit.setEnabled(False)
self.label2 = QtWidgets.QLabel(self)
self.label2.setText(' R: ')
self.addWidget(self.label2)
self.label2.setEnabled(False)
self.lineedit2 = QtWidgets.QLineEdit(self)
self.lineedit2.setValidator(QtGui.QDoubleValidator())
self.addWidget(self.lineedit2)
self.lineedit2.setMaximumWidth(92)
self.lineedit2.setEnabled(False)
self.limit_group = QtWidgets.QActionGroup(self)
for ac in limit_menu.actions():
self.limit_group.addAction(ac)
self.limit_group.triggered.connect(self.change_limit_type)
self.region.sigRegionChanged.connect(self.change_labels)
self.change_labels()
self.lineedit.textChanged.connect(self.move_region)
self.lineedit2.textChanged.connect(self.move_region)
@QtCore.pyqtSlot(QtWidgets.QAction)
def change_limit_type(self, action: QtWidgets.QAction):
is_custom = (action.text() == 'Custom')
for w in [self.label, self.label2, self.lineedit, self.lineedit2]:
w.setEnabled(is_custom)
def change_labels(self):
r = self.region.getRegion()
self.lineedit.blockSignals(True)
self.lineedit.setText(f'{r[0]:.4g}')
self.lineedit.blockSignals(False)
self.lineedit2.blockSignals(True)
self.lineedit2.setText(f'{r[1]:.4g}')
self.lineedit2.blockSignals(False)
def move_region(self):
try:
r_min = float(self.lineedit.text())
except ValueError:
r_min = None
try:
r_max = float(self.lineedit2.text())
except ValueError:
r_max = None
if r_min is not None and r_max is not None:
self.region.setRegion((r_min, r_max), use_log=True)
def get_limit(self):
action_text = self.limit_group.checkedAction().text()
return {
'None': 'none',
'Visible x range': 'x',
'Custom': self.region.getRegion(),
}[action_text]

6
src/gui_qt/fit/fitfunction.py
View File

@ -165,7 +165,7 @@ class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
self.iscomplex = False
while iterator.value():
item = iterator.value()
f = self.functions[item.data(0, QtCore.Qt.UserRole)]
f = self.functions[item.data(0, QtCore.Qt.ItemDataRole.UserRole)]
if hasattr(f, 'iscomplex') and f.iscomplex:
self.iscomplex = True
break
@ -226,7 +226,7 @@ class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
iterator = QtWidgets.QTreeWidgetItemIterator(self.functree)
while iterator.value():
item = iterator.value()
f = self.functions[item.data(0, QtCore.Qt.UserRole)]
f = self.functions[item.data(0, QtCore.Qt.ItemDataRole.UserRole)]
cnt = item.data(0, self.functree.counterRole)
all_parameters[f'{f.name}_{cnt}'] = [(convert(pp, new='str'), (cnt, i)) for i, pp in enumerate(f.params)]
@ -240,7 +240,7 @@ class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
while iterator.value():
item = iterator.value()
if item.checkState(0) != QtCore.Qt.CheckState.Unchecked:
f = self.functions[item.data(0, QtCore.Qt.UserRole)]
f = self.functions[item.data(0, QtCore.Qt.ItemDataRole.UserRole)]
if hasattr(f, 'iscomplex') and f.iscomplex:
iscomplex = True
break

13
src/gui_qt/fit/fitwindow.py
View File

@ -9,7 +9,6 @@ import numpy as np
from pyqtgraph import mkPen
from nmreval.fit._meta import MultiModel, ModelFactory
from nmreval.fit.data import Data
from nmreval.fit.model import Model
from nmreval.fit.parameter import Parameters
from nmreval.fit.result import FitResult
@ -42,8 +41,8 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
self._management = mgmt
self._current_model = next(QFitDialog.model_cnt)
self.show_combobox.setItemData(0, self._current_model, QtCore.Qt.UserRole)
self.default_combobox.setItemData(0, self._current_model, QtCore.Qt.UserRole)
self.show_combobox.setItemData(0, self._current_model, QtCore.Qt.ItemDataRole.UserRole)
self.default_combobox.setItemData(0, self._current_model, QtCore.Qt.ItemDataRole.UserRole)
self.data_table = FitTableWidget(self.data_widget)
self.data_widget.addWidget(self.data_table)
@ -150,9 +149,9 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
# deselect all fit sets
for i in range(self.data_table.rowCount()):
data_id = self.data_table.item(i, 0).data(QtCore.Qt.UserRole+1)
data_id = self.data_table.item(i, 0).data(QtCore.Qt.ItemDataRole.UserRole+1)
if self._management[data_id].mode == 'fit' or self._management[data_id].has_relation(Relations.isFitPartOf):
self.data_table.item(i, 0).setCheckState(QtCore.Qt.Unchecked)
self.data_table.item(i, 0).setCheckState(QtCore.Qt.CheckState.Unchecked)
if self.models:
for m in self.models.keys():
@ -176,7 +175,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
self.default_combobox.addItem('Model '+idx, userData=idx)
self.show_combobox.addItem('Model '+idx, userData=idx)
self.show_combobox.setItemData(self.show_combobox.count()-1, idx, QtCore.Qt.UserRole)
self.show_combobox.setItemData(self.show_combobox.count()-1, idx, QtCore.Qt.ItemDataRole.UserRole)
self.show_combobox.setCurrentIndex(self.show_combobox.count()-1)
self._current_model = idx
@ -190,7 +189,7 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
self.get_functions()
self.functionwidget.clear()
self._current_model = self.show_combobox.itemData(idx, QtCore.Qt.UserRole)
self._current_model = self.show_combobox.itemData(idx, QtCore.Qt.ItemDataRole.UserRole)
if self._current_model in self.models and len(self.models[self._current_model]):
for el in self.models[self._current_model]:
self.functionwidget.add_function(**el)

2
src/gui_qt/fit/result.py
View File

@ -217,8 +217,8 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
if idx in self.graph_opts:
view_range, logx, logy = self.graph_opts[idx]
self.fit_plot.setLogMode(x=logx, y=logy)
self.fit_plot.setRange(xRange=view_range[0], yRange=view_range[1], padding=0)
self.fit_plot.setLogMode(x=logx, y=logy)
self.logx_box.blockSignals(True)
self.logx_box.setChecked(logx)
self.logx_box.blockSignals(False)

80
src/gui_qt/lib/namespace.py
View File

@ -22,51 +22,59 @@ class Namespace:
if basic:
self.add_namespace(
{'x': (None, 'x values'),
'y': (None, 'x values'),
'y_err': (None, 'y error values'),
'fit': (None, 'dictionary of fit parameter', 'fit["PIKA"]'),
'np': (np, 'numpy module'),
{
'x': (None, 'x values'),
'y': (None, 'x values'),
'y_err': (None, 'y error values'),
'fit': (None, 'dictionary of fit parameter', 'fit["PIKA"]'),
'np': (np, 'numpy module'),
},
parents=('Basic', 'General'),
)
self.add_namespace(
{'sin': (np.sin, 'Sine', 'sin(PIKA)'),
'cos': (np.cos, 'Cosine', 'cos(PIKA)'),
'tan': (np.tan, 'Tangens', 'tan(PIKA)'),
'ln': (np.log, 'Natural Logarithm', 'ln(PIKA)'),
'log': (np.log10, 'Logarithm (base 10)', 'log(PIKA)'),
'exp': (np.exp, 'Exponential', 'exp(PIKA)'),
'sqrt': (np.sqrt, 'Root', 'sqrt(PIKA)'),
'lin_range': (np.linspace, 'N evenly spaced over interval [start, stop]', 'lin_range(start, stop, N)'),
'log_range': (np.geomspace, 'N evenly spaced (log-scale) over interval [start, stop]', 'lin_range(start, stop, N)'),
},
{
'sin': (np.sin, 'Sine', 'sin(PIKA)'),
'cos': (np.cos, 'Cosine', 'cos(PIKA)'),
'tan': (np.tan, 'Tangens', 'tan(PIKA)'),
'ln': (np.log, 'Natural Logarithm', 'ln(PIKA)'),
'log': (np.log10, 'Logarithm (base 10)', 'log(PIKA)'),
'exp': (np.exp, 'Exponential', 'exp(PIKA)'),
'sqrt': (np.sqrt, 'Root', 'sqrt(PIKA)'),
'lin_range': (np.linspace, 'N evenly spaced over interval [start, stop]', 'lin_range(start, stop, N)'),
'log_range': (np.geomspace, 'N evenly spaced (log-scale) over interval [start, stop]', 'lin_range(start, stop, N)'),
},
parents=('Basic', 'Functions'))
self.add_namespace(
{'max': (np.max, 'Maximum value', 'max(PIKA)'),
'min': (np.min, 'Minimum value', 'min(PIKA)'),
'argmax': (np.argmax, 'Index of maximum value', 'argmax(PIKA)'),
'argmin': (np.argmax, 'Index of minimum value', 'argmin(PIKA)'),
},
{
'max': (np.max, 'Maximum value', 'max(PIKA)'),
'min': (np.min, 'Minimum value', 'min(PIKA)'),
'argmax': (np.argmax, 'Index of maximum value', 'argmax(PIKA)'),
'argmin': (np.argmax, 'Index of minimum value', 'argmin(PIKA)'),
},
parents=('Basic', 'Values')),
if const:
self.add_namespace(
{'e': (constants.e, 'e / As'),
'eps0': (constants.epsilon0, 'epsilon0 / As/Vm'),
'Eu': (constants.Eu,), 'h': (constants.h, 'h / eVs'),
'hbar': (constants.hbar, 'hbar / eVs'), 'kB': (constants.kB, 'kB / eV/K'),
'mu0': (constants.mu0, 'mu0 / Vs/Am'), 'NA': (constants.NA, 'NA / 1/mol'),
'pi': (constants.pi,), 'R': (constants.R, 'R / eV'),
},
{
'e': (constants.e, 'e / As'),
'eps0': (constants.epsilon0, 'epsilon0 / As/Vm'),
'Eu': (constants.Eu,),
'h': (constants.h, 'h / eVs'),
'hbar': (constants.hbar, 'hbar / eVs'),
'kB': (constants.kB, 'kB / eV/K'),
'mu0': (constants.mu0, 'mu0 / Vs/Am'),
'NA': (constants.NA, 'NA / 1/mol'),
'pi': (constants.pi,),
'R': (constants.R, 'R / eV'),
},
parents=('Constants', 'Maybe useful'),
)
self.add_namespace(
{f'gamma["{k}"]': (v, k, f'gamma["{k}"]') for k, v in constants.gamma.items()},
parents=('Constants', 'Magnetogyric ratios (in 1/(sT))')
parents=('Constants', 'Gyromagnetic ratios (in 1/(sT))')
)
if fitfuncs:
@ -199,7 +207,7 @@ class QNamespaceWidget(QtWidgets.QWidget, Ui_Form):
for entry in subspace:
key_item = QtWidgets.QTableWidgetItem(entry)
key_item.setFlags(QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsEnabled)
key_item.setFlags(QtCore.Qt.ItemFlag.ItemIsSelectable | QtCore.Qt.ItemFlag.ItemIsEnabled)
vals = self.namespace.namespace[entry]
@ -214,12 +222,12 @@ class QNamespaceWidget(QtWidgets.QWidget, Ui_Form):
display = vals[1]
value_item = QtWidgets.QTableWidgetItem(display)
value_item.setFlags(QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsEnabled)
value_item.setFlags(QtCore.Qt.ItemFlag.ItemIsSelectable | QtCore.Qt.ItemFlag.ItemIsEnabled)
key_item.setData(QtCore.Qt.UserRole, alias)
key_item.setData(QtCore.Qt.UserRole+1, entry)
value_item.setData(QtCore.Qt.UserRole, alias)
value_item.setData(QtCore.Qt.UserRole+1, entry)
key_item.setData(QtCore.Qt.ItemDataRole.UserRole, alias)
key_item.setData(QtCore.Qt.ItemDataRole.UserRole+1, entry)
value_item.setData(QtCore.Qt.ItemDataRole.UserRole, alias)
value_item.setData(QtCore.Qt.ItemDataRole.UserRole+1, entry)
row = self.namespace_table.rowCount()
self.namespace_table.setRowCount(row+1)
@ -241,5 +249,5 @@ class QNamespaceWidget(QtWidgets.QWidget, Ui_Form):
@QtCore.pyqtSlot(QtWidgets.QTableWidgetItem, name='on_namespace_table_itemDoubleClicked')
def item_selected(self, item: QtWidgets.QTableWidgetItem):
self.selected.emit(item.data(QtCore.Qt.UserRole))
self.sendKey.emit(item.data(QtCore.Qt.UserRole+1))
self.selected.emit(item.data(QtCore.Qt.ItemDataRole.UserRole))
self.sendKey.emit(item.data(QtCore.Qt.ItemDataRole.UserRole+1))

37
src/gui_qt/main/mainwindow.py
View File

@ -2,7 +2,6 @@ from __future__ import annotations
import os
import re
import time
from pathlib import Path
from numpy import geomspace, linspace
@ -17,13 +16,13 @@ from ..Qt import QtGui, QtPrintSupport
from ..data.shift_graphs import QShift
from ..data.signaledit import QPreviewDialog, QBaselineDialog
from ..dsc.glass_dialog import TgCalculator
from ..fit.fit_toolbar import FitToolbar
from ..fit.result import FitExtension, QFitResult
from ..graphs.graphwindow import QGraphWindow
from ..graphs.movedialog import QMover
from ..io.fcbatchreader import QFCReader
from ..io.filedialog import *
from ..lib.iconloading import make_action_icons, get_icon
from ..lib.pg_objects import RegionItem
from ..lib.starter import make_starter
from ..math.binning import BinningWindow
from ..math.evaluation import QEvalDialog
@ -97,12 +96,6 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
self.norm_toolbutton.setIcon(get_icon('normal'))
self.toolbar_edit.addWidget(self.norm_toolbutton)
self.fitlim_button = QtWidgets.QToolButton(self)
self.fitlim_button.setMenu(self.menuLimits)
self.fitlim_button.setPopupMode(self.fitlim_button.InstantPopup)
self.fitlim_button.setIcon(get_icon('fit_region'))
self.toolBar_fit.addWidget(self.fitlim_button)
while self.tabWidget.count() > 2:
self.tabWidget.removeTab(self.tabWidget.count()-1)
@ -120,9 +113,11 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
# noinspection PyUnresolvedReferences
self.statusBar.addWidget(self.mousepos)
self.fitregion = RegionItem()
self._fit_plot_id = None
self.fit_toolbar = FitToolbar(self.action_FitWidget, self.menuLimits, self)
self.addToolBar(self.fit_toolbar)
self.setGeometry(QtWidgets.QStyle.alignedRect(
QtCore.Qt.LayoutDirection.LeftToRight,
QtCore.Qt.AlignmentFlag.AlignCenter,
@ -138,11 +133,6 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
self.ac_group.addAction(self.action_nm_fit)
self.ac_group.addAction(self.action_odr_fit)
self.ac_group2 = QtWidgets.QActionGroup(self)
self.ac_group2.addAction(self.action_no_range)
self.ac_group2.addAction(self.action_x_range)
self.ac_group2.addAction(self.action_custom_range)
def _init_signals(self):
self.actionRedo = self.management.undostack.createRedoAction(self)
icon = QtGui.QIcon.fromTheme("edit-redo")
@ -158,7 +148,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
self.action_save_fit_parameter.triggered.connect(self.save_fit_parameter)
# noinspection PyUnresolvedReferences
self.ac_group2.triggered.connect(self.change_fit_limits)
self.fit_toolbar.limit_group.triggered.connect(self.change_fit_limits)
self.t1action.triggered.connect(lambda: self._show_tab('t1_temp'))
self.action_edit.triggered.connect(self.do_preview)
@ -899,29 +889,28 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
for item in self.fit_dialog.preview_lines:
self.current_graph_widget.add_external(item)
if self.action_custom_range.isChecked():
self.current_graph_widget.add_external(self.fitregion)
self.current_graph_widget.add_external(self.fit_toolbar.region)
block_window = True
else:
for item in self.fit_dialog.preview_lines:
self.current_graph_widget.remove_external(item)
self.current_graph_widget.remove_external(self.fitregion)
self.current_graph_widget.remove_external(self.fit_toolbar.region)
return block_window
@QtCore.pyqtSlot(QtWidgets.QAction)
def change_fit_limits(self, action: QtWidgets.QAction):
if self.current_graph_widget is None:
return
if action == self.action_custom_range and self.fit_dialog.isVisible():
self.current_graph_widget.add_external(self.fitregion)
self.current_graph_widget.add_external(self.fit_toolbar.region)
else:
self.current_graph_widget.remove_external(self.fitregion)
self.current_graph_widget.remove_external(self.fit_toolbar.region)
def start_fit(self, parameter, links, fit_options):
fit_options['limits'] = {
self.action_no_range: 'none',
self.action_x_range: 'x',
self.action_custom_range: self.fitregion.getRegion()
}[self.ac_group2.checkedAction()]
fit_options['limits'] = self.fit_toolbar.get_limit()
fit_options['fit_mode'] = {
self.action_lm_fit: 'lsq',

24
src/resources/_ui/basewindow.ui
View File

@ -437,30 +437,6 @@
<addaction name="t1action"/>
<addaction name="actionCalculateT1"/>
</widget>
<widget class="QToolBar" name="toolBar_fit">
<property name="sizePolicy">
<sizepolicy hsizetype="Fixed" vsizetype="Fixed">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="windowTitle">
<string>Fit</string>
</property>
<property name="iconSize">
<size>
<width>24</width>
<height>24</height>
</size>
</property>
<attribute name="toolBarArea">
<enum>TopToolBarArea</enum>
</attribute>
<attribute name="toolBarBreak">
<bool>false</bool>
</attribute>
<addaction name="action_FitWidget"/>
</widget>
<widget class="QToolBar" name="toolBar_spectrum">
<property name="sizePolicy">
<sizepolicy hsizetype="Preferred" vsizetype="Fixed">

25
src/resources/_ui/fitmodelwidget.ui
View File

@ -67,6 +67,12 @@
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="maximumSize">
<size>
<width>160</width>
<height>16777215</height>
</size>
</property>
<property name="toolTip">
<string>Initial values</string>
</property>
@ -92,6 +98,13 @@
</property>
</widget>
</item>
<item>
<widget class="QPushButton" name="reset_button">
<property name="text">
<string>Use global</string>
</property>
</widget>
</item>
</layout>
</item>
<item>
@ -151,6 +164,12 @@
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="maximumSize">
<size>
<width>100</width>
<height>16777215</height>
</size>
</property>
<property name="toolTip">
<string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Lower bound. Same bound is used for all data. Leave empty for no boundary condition.&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
</property>
@ -195,6 +214,12 @@
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="maximumSize">
<size>
<width>100</width>
<height>16777215</height>
</size>
</property>
<property name="toolTip">
<string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Upper bound. Same bound is used for all data. Leave empty for no boundary condition.&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
</property>