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dev (#297)

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this time it will not break!

Co-authored-by: Dominik Demuth <dominik.demuth@physik.tu-darmstadt.de>
Reviewed-on: IPKM/nmreval#297
This commit is contained in:
Dominik Demuth 2024-11-14 17:20:31 +00:00
parent 91b2594b90
commit 90084e3481
9 changed files with 445 additions and 327 deletions
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2
src/gui_qt/_py/asciidialog.py
View File

@ -360,7 +360,7 @@ class Ui_ascii_reader(object):
self.x_label.setText(_translate("ascii_reader", "x")) self.x_label.setText(_translate("ascii_reader", "x"))
self.dsdfsf.setText(_translate("ascii_reader", "Numerical value")) self.dsdfsf.setText(_translate("ascii_reader", "Numerical value"))
self.label_9.setText(_translate("ascii_reader", "Match index")) self.label_9.setText(_translate("ascii_reader", "Match index"))
self.regex_input.setToolTip(_translate("ascii_reader", "<html><head/><body><p>Token:<br/>[abc]: Matches any of a, b, or c<br/>[a-z]: Matches any digit in the range a-z<br/>\\d: Matches any digit in the range 0-9 (equal to [0-9}</p><p>Quantifiers:<br/>a*: 0 or more of a<br/>a*: 1 or more of a<br/>a?: 0 or 1 of a</p></body></html>")) self.regex_input.setToolTip(_translate("ascii_reader", "<html><head/><body><p>Token:<br/>[abc]: Matches any of a, b, or c<br/>[a-z]: Matches any digit in the range a-z<br/>\\d: Matches any digit in the range 0-9 (equal to [0-9}</p><p>Quantifiers:<br/>a*: 0 or more of a<br/>a+: 1 or more of a<br/>a?: 0 or 1 of a</p></body></html>"))
self.re_button.setText(_translate("ascii_reader", "Regex")) self.re_button.setText(_translate("ascii_reader", "Regex"))
self.custom_button.setText(_translate("ascii_reader", "Custom value")) self.custom_button.setText(_translate("ascii_reader", "Custom value"))
self.label_8.setText(_translate("ascii_reader", "Filename")) self.label_8.setText(_translate("ascii_reader", "Filename"))

170
src/gui_qt/_py/ptstab.py
View File

@ -1,6 +1,6 @@
# -*- coding: utf-8 -*- # -*- coding: utf-8 -*-
# Form implementation generated from reading ui file './nmreval/src/resources/_ui/ptstab.ui' # Form implementation generated from reading ui file 'nmreval/src/resources/_ui/ptstab.ui'
# #
# Created by: PyQt5 UI code generator 5.15.10 # Created by: PyQt5 UI code generator 5.15.10
# #
@ -14,29 +14,50 @@ from PyQt5 import QtCore, QtGui, QtWidgets
class Ui_Form(object): class Ui_Form(object):
def setupUi(self, Form): def setupUi(self, Form):
Form.setObjectName("Form") Form.setObjectName("Form")
Form.resize(316, 747) Form.resize(417, 746)
self.verticalLayout = QtWidgets.QVBoxLayout(Form) self.gridLayout = QtWidgets.QGridLayout(Form)
self.verticalLayout.setContentsMargins(3, 3, 3, 3) self.gridLayout.setObjectName("gridLayout")
self.verticalLayout.setObjectName("verticalLayout") self.label_2 = QtWidgets.QLabel(Form)
self.label_2.setObjectName("label_2")
self.gridLayout.addWidget(self.label_2, 0, 0, 1, 2)
self.peaktable = QtWidgets.QListWidget(Form) self.peaktable = QtWidgets.QListWidget(Form)
self.peaktable.setEditTriggers(QtWidgets.QAbstractItemView.DoubleClicked|QtWidgets.QAbstractItemView.EditKeyPressed) self.peaktable.setEditTriggers(QtWidgets.QAbstractItemView.DoubleClicked|QtWidgets.QAbstractItemView.EditKeyPressed)
self.peaktable.setObjectName("peaktable") self.peaktable.setObjectName("peaktable")
self.verticalLayout.addWidget(self.peaktable) self.gridLayout.addWidget(self.peaktable, 1, 0, 1, 2)
self.groupBox = QtWidgets.QGroupBox(Form) self.special_checkbox = QtWidgets.QCheckBox(Form)
self.groupBox.setObjectName("groupBox") self.special_checkbox.setObjectName("special_checkbox")
self.horizontalLayout = QtWidgets.QHBoxLayout(self.groupBox) self.gridLayout.addWidget(self.special_checkbox, 3, 0, 1, 1)
self.horizontalLayout.setContentsMargins(3, 3, 3, 3) self.special_comboBox = QtWidgets.QComboBox(Form)
self.horizontalLayout.setSpacing(3) self.special_comboBox.setEnabled(False)
self.horizontalLayout.setObjectName("horizontalLayout") self.special_comboBox.setObjectName("special_comboBox")
self.left_pt = QtWidgets.QSpinBox(self.groupBox) self.special_comboBox.addItem("")
self.left_pt.setMaximum(999) self.special_comboBox.addItem("")
self.left_pt.setObjectName("left_pt") self.special_comboBox.addItem("")
self.horizontalLayout.addWidget(self.left_pt) self.special_comboBox.addItem("")
self.right_pt = QtWidgets.QSpinBox(self.groupBox) self.gridLayout.addWidget(self.special_comboBox, 3, 1, 1, 1)
self.right_pt.setMaximum(999) spacerItem = QtWidgets.QSpacerItem(20, 30, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Preferred)
self.right_pt.setObjectName("right_pt") self.gridLayout.addItem(spacerItem, 4, 0, 1, 1)
self.horizontalLayout.addWidget(self.right_pt) self.label_3 = QtWidgets.QLabel(Form)
self.average_combobox = QtWidgets.QComboBox(self.groupBox) self.label_3.setObjectName("label_3")
self.gridLayout.addWidget(self.label_3, 5, 0, 1, 1)
self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
self.horizontalLayout_2.setObjectName("horizontalLayout_2")
self.left_limit = QtWidgets.QLineEdit(Form)
self.left_limit.setObjectName("left_limit")
self.horizontalLayout_2.addWidget(self.left_limit)
self.right_limit = QtWidgets.QLineEdit(Form)
self.right_limit.setObjectName("right_limit")
self.horizontalLayout_2.addWidget(self.right_limit)
self.limit_combobox = QtWidgets.QComboBox(Form)
self.limit_combobox.setObjectName("limit_combobox")
self.limit_combobox.addItem("")
self.limit_combobox.addItem("")
self.horizontalLayout_2.addWidget(self.limit_combobox)
self.gridLayout.addLayout(self.horizontalLayout_2, 5, 1, 1, 1)
self.label_5 = QtWidgets.QLabel(Form)
self.label_5.setObjectName("label_5")
self.gridLayout.addWidget(self.label_5, 6, 0, 1, 1)
self.average_combobox = QtWidgets.QComboBox(Form)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed) sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0) sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0) sizePolicy.setVerticalStretch(0)
@ -47,90 +68,93 @@ class Ui_Form(object):
self.average_combobox.addItem("") self.average_combobox.addItem("")
self.average_combobox.addItem("") self.average_combobox.addItem("")
self.average_combobox.addItem("") self.average_combobox.addItem("")
self.horizontalLayout.addWidget(self.average_combobox) self.gridLayout.addWidget(self.average_combobox, 6, 1, 1, 1)
self.verticalLayout.addWidget(self.groupBox) self.label_4 = QtWidgets.QLabel(Form)
self.groupBox_2 = QtWidgets.QGroupBox(Form) self.label_4.setObjectName("label_4")
self.groupBox_2.setCheckable(True) self.gridLayout.addWidget(self.label_4, 7, 0, 1, 1)
self.groupBox_2.setChecked(False) self.horizontalLayout = QtWidgets.QHBoxLayout()
self.groupBox_2.setObjectName("groupBox_2") self.horizontalLayout.setObjectName("horizontalLayout")
self.horizontalLayout_5 = QtWidgets.QHBoxLayout(self.groupBox_2) self.xbutton = QtWidgets.QCheckBox(Form)
self.horizontalLayout_5.setContentsMargins(3, 3, 3, 3)
self.horizontalLayout_5.setSpacing(2)
self.horizontalLayout_5.setObjectName("horizontalLayout_5")
self.special_comboBox = QtWidgets.QComboBox(self.groupBox_2)
self.special_comboBox.setObjectName("special_comboBox")
self.special_comboBox.addItem("")
self.special_comboBox.addItem("")
self.special_comboBox.addItem("")
self.special_comboBox.addItem("")
self.horizontalLayout_5.addWidget(self.special_comboBox)
self.verticalLayout.addWidget(self.groupBox_2)
self.groupBox_3 = QtWidgets.QGroupBox(Form)
self.groupBox_3.setObjectName("groupBox_3")
self.gridLayout = QtWidgets.QGridLayout(self.groupBox_3)
self.gridLayout.setContentsMargins(3, 3, 3, 3)
self.gridLayout.setSpacing(3)
self.gridLayout.setObjectName("gridLayout")
self.xbutton = QtWidgets.QCheckBox(self.groupBox_3)
self.xbutton.setObjectName("xbutton") self.xbutton.setObjectName("xbutton")
self.gridLayout.addWidget(self.xbutton, 0, 0, 1, 1) self.horizontalLayout.addWidget(self.xbutton)
self.ybutton = QtWidgets.QCheckBox(self.groupBox_3) self.ybutton = QtWidgets.QCheckBox(Form)
self.ybutton.setChecked(True) self.ybutton.setChecked(True)
self.ybutton.setObjectName("ybutton") self.ybutton.setObjectName("ybutton")
self.gridLayout.addWidget(self.ybutton, 0, 1, 1, 1) self.horizontalLayout.addWidget(self.ybutton)
self.graph_checkbox = QtWidgets.QCheckBox(self.groupBox_3) self.gridLayout.addLayout(self.horizontalLayout, 7, 1, 1, 1)
self.label = QtWidgets.QLabel(Form)
self.label.setObjectName("label")
self.gridLayout.addWidget(self.label, 8, 0, 1, 1)
self.group_box = QtWidgets.QComboBox(Form)
self.group_box.setObjectName("group_box")
self.group_box.addItem("")
self.group_box.addItem("")
self.gridLayout.addWidget(self.group_box, 8, 1, 1, 1)
spacerItem1 = QtWidgets.QSpacerItem(20, 20, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Preferred)
self.gridLayout.addItem(spacerItem1, 9, 0, 1, 1)
self.graph_checkbox = QtWidgets.QCheckBox(Form)
self.graph_checkbox.setChecked(True) self.graph_checkbox.setChecked(True)
self.graph_checkbox.setObjectName("graph_checkbox") self.graph_checkbox.setObjectName("graph_checkbox")
self.gridLayout.addWidget(self.graph_checkbox, 1, 0, 1, 1) self.gridLayout.addWidget(self.graph_checkbox, 10, 0, 1, 1)
self.graph_combobox = QtWidgets.QComboBox(self.groupBox_3) self.graph_combobox = QtWidgets.QComboBox(Form)
self.graph_combobox.setEnabled(False) self.graph_combobox.setEnabled(False)
self.graph_combobox.setObjectName("graph_combobox") self.graph_combobox.setObjectName("graph_combobox")
self.gridLayout.addWidget(self.graph_combobox, 1, 1, 1, 1) self.gridLayout.addWidget(self.graph_combobox, 10, 1, 1, 1)
self.verticalLayout.addWidget(self.groupBox_3) spacerItem2 = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
self.horizontalLayout_2 = QtWidgets.QHBoxLayout() self.gridLayout.addItem(spacerItem2, 12, 0, 1, 1)
self.horizontalLayout_2.setContentsMargins(-1, 0, -1, -1)
self.horizontalLayout_2.setSpacing(2)
self.horizontalLayout_2.setObjectName("horizontalLayout_2")
self.okButton = QtWidgets.QPushButton(Form) self.okButton = QtWidgets.QPushButton(Form)
icon = QtGui.QIcon.fromTheme("dialog-ok") icon = QtGui.QIcon.fromTheme("dialog-ok")
self.okButton.setIcon(icon) self.okButton.setIcon(icon)
self.okButton.setObjectName("okButton") self.okButton.setObjectName("okButton")
self.horizontalLayout_2.addWidget(self.okButton) self.gridLayout.addWidget(self.okButton, 11, 0, 1, 2)
self.deleteButton = QtWidgets.QPushButton(Form) self.deleteButton = QtWidgets.QPushButton(Form)
icon = QtGui.QIcon.fromTheme("dialog-cancel") icon = QtGui.QIcon.fromTheme("dialog-cancel")
self.deleteButton.setIcon(icon) self.deleteButton.setIcon(icon)
self.deleteButton.setObjectName("deleteButton") self.deleteButton.setObjectName("deleteButton")
self.horizontalLayout_2.addWidget(self.deleteButton) self.gridLayout.addWidget(self.deleteButton, 2, 0, 1, 2)
self.verticalLayout.addLayout(self.horizontalLayout_2) self.label_2.setBuddy(self.peaktable)
self.label_5.setBuddy(self.average_combobox)
self.label_4.setBuddy(self.xbutton)
self.label.setBuddy(self.group_box)
self.retranslateUi(Form) self.retranslateUi(Form)
QtCore.QMetaObject.connectSlotsByName(Form) QtCore.QMetaObject.connectSlotsByName(Form)
Form.setTabOrder(self.peaktable, self.limit_combobox)
Form.setTabOrder(self.limit_combobox, self.average_combobox)
Form.setTabOrder(self.average_combobox, self.xbutton)
Form.setTabOrder(self.xbutton, self.ybutton)
Form.setTabOrder(self.ybutton, self.group_box)
Form.setTabOrder(self.group_box, self.graph_checkbox)
Form.setTabOrder(self.graph_checkbox, self.graph_combobox)
def retranslateUi(self, Form): def retranslateUi(self, Form):
_translate = QtCore.QCoreApplication.translate _translate = QtCore.QCoreApplication.translate
Form.setWindowTitle(_translate("Form", "Form")) Form.setWindowTitle(_translate("Form", "Form"))
self.label_2.setText(_translate("Form", "Selected points and regions"))
self.peaktable.setToolTip(_translate("Form", "Edit by entering new value: \n" self.peaktable.setToolTip(_translate("Form", "Edit by entering new value: \n"
"Single number for points (e.g. 1e-6); \n" "Single number for points (e.g. 1e-6); \n"
"two numbers separated by space for regions (e.g. 1e-6 5e-6). \n" "two numbers separated by space for regions (e.g. 1e-6 5e-6). \n"
"Changing between regions and points is NOT possible")) "Changing between regions and points is NOT possible"))
self.groupBox.setTitle(_translate("Form", "Average (drop-down used for pts and regions)")) self.special_checkbox.setText(_translate("Form", "Use special value"))
self.left_pt.setSuffix(_translate("Form", " pts"))
self.left_pt.setPrefix(_translate("Form", "- "))
self.right_pt.setSuffix(_translate("Form", " pts"))
self.right_pt.setPrefix(_translate("Form", "+ "))
self.average_combobox.setItemText(0, _translate("Form", "Mean"))
self.average_combobox.setItemText(1, _translate("Form", "Sum"))
self.average_combobox.setItemText(2, _translate("Form", "Integral"))
self.average_combobox.setItemText(3, _translate("Form", "Std. deviation"))
self.groupBox_2.setTitle(_translate("Form", "Special value"))
self.special_comboBox.setToolTip(_translate("Form", "Automatic selection of respective points")) self.special_comboBox.setToolTip(_translate("Form", "Automatic selection of respective points"))
self.special_comboBox.setItemText(0, _translate("Form", "max(y)")) self.special_comboBox.setItemText(0, _translate("Form", "max(y)"))
self.special_comboBox.setItemText(1, _translate("Form", "max(abs(y))")) self.special_comboBox.setItemText(1, _translate("Form", "max(abs(y))"))
self.special_comboBox.setItemText(2, _translate("Form", "min(y)")) self.special_comboBox.setItemText(2, _translate("Form", "min(y)"))
self.special_comboBox.setItemText(3, _translate("Form", "min(abs(y))")) self.special_comboBox.setItemText(3, _translate("Form", "min(abs(y))"))
self.groupBox_3.setTitle(_translate("Form", "Result")) self.label_3.setText(_translate("Form", "Region around points"))
self.limit_combobox.setItemText(0, _translate("Form", "points"))
self.limit_combobox.setItemText(1, _translate("Form", "range"))
self.label_5.setText(_translate("Form", "Aggregation"))
self.average_combobox.setItemText(0, _translate("Form", "Mean"))
self.average_combobox.setItemText(1, _translate("Form", "Sum"))
self.average_combobox.setItemText(2, _translate("Form", "Integral"))
self.average_combobox.setItemText(3, _translate("Form", "Std. deviation"))
self.label_4.setText(_translate("Form", "New set based on"))
self.xbutton.setText(_translate("Form", "x")) self.xbutton.setText(_translate("Form", "x"))
self.ybutton.setText(_translate("Form", "y")) self.ybutton.setText(_translate("Form", "y"))
self.label.setText(_translate("Form", "Group by"))
self.group_box.setItemText(0, _translate("Form", "\"Group\" value"))
self.group_box.setItemText(1, _translate("Form", "x value"))
self.graph_checkbox.setText(_translate("Form", "New graph?")) self.graph_checkbox.setText(_translate("Form", "New graph?"))
self.okButton.setText(_translate("Form", "Apply")) self.okButton.setText(_translate("Form", "Apply"))
self.deleteButton.setText(_translate("Form", "Delete selected")) self.deleteButton.setText(_translate("Form", "Delete selection"))

53
src/gui_qt/data/point_select.py
View File

@ -1,6 +1,6 @@
import re import re
from ..Qt import QtCore, QtWidgets from ..Qt import QtCore, QtWidgets, QtGui
from .._py.ptstab import Ui_Form from .._py.ptstab import Ui_Form
from ..lib.pg_objects import LogInfiniteLine, RegionItem from ..lib.pg_objects import LogInfiniteLine, RegionItem
@ -27,15 +27,23 @@ class PointSelectWidget(QtWidgets.QWidget, Ui_Form):
self._last_item = None self._last_item = None
self.connected_figure = '' self.connected_figure = ''
self._avg_modes = ['mean', 'sum', 'integral', 'std']
self._special_values = ['max', 'absmax', 'min', 'absmin']
self._group_modes = ['group', 'x']
self.okButton.clicked.connect(self.apply) self.okButton.clicked.connect(self.apply)
self.deleteButton.clicked.connect(self.remove_points) self.deleteButton.clicked.connect(self.remove_points)
self.peaktable.itemChanged.connect(self.editing_finished) self.peaktable.itemChanged.connect(self.editing_finished)
self.peaktable.itemDoubleClicked.connect(self.editing_started) self.peaktable.itemDoubleClicked.connect(self.editing_started)
self.left_limit.setValidator(QtGui.QDoubleValidator())
self.right_limit.setValidator(QtGui.QDoubleValidator())
def keyPressEvent(self, e): def keyPressEvent(self, e):
if e.key() == QtCore.Qt.Key_Delete: if e.key() == QtCore.Qt.Key.Key_Delete:
self.remove_points() self.remove_points()
elif e.key() == QtCore.Qt.Key_F2: elif e.key() == QtCore.Qt.Key.Key_F2:
self.editing_started() self.editing_started()
else: else:
super().keyPressEvent(e) super().keyPressEvent(e)
@ -102,21 +110,22 @@ class PointSelectWidget(QtWidgets.QWidget, Ui_Form):
@QtCore.pyqtSlot() @QtCore.pyqtSlot()
def apply(self) -> dict: def apply(self) -> dict:
ret_dic = {'avg_range': [self.left_pt.value(), self.right_pt.value()], ret_dic = {
'avg_mode': {0: 'mean', 1: 'sum', 2: 'integral', 3: 'std'}[self.average_combobox.currentIndex()], 'avg_range': self.get_limits(),
'special': None, 'idx': None, 'avg_mode': self._avg_modes[self.average_combobox.currentIndex()],
'xy': (self.xbutton.isChecked(), self.ybutton.isChecked())} 'special': None,
'idx': None,
'xy': (self.xbutton.isChecked(), self.ybutton.isChecked()),
'groupby': self._group_modes[self.group_box.currentIndex()],
}
if self.groupBox_2.isChecked(): if self.special_checkbox.isChecked():
ret_dic['special'] = {0: 'max', 1: 'absmax', 2: 'min', 3: 'absmin'}[self.special_comboBox.currentIndex()] ret_dic['special'] = self._special_values[self.special_comboBox.currentIndex()]
if len(self.pts) != 0: if len(self.pts) != 0:
ret_dic['idx'] = self.pts ret_dic['idx'] = self.pts
if self.graph_checkbox.isChecked(): gid = self.graph_combobox.currentData() if not self.graph_checkbox.isChecked() else ''
gid = ''
else:
gid = self.graph_combobox.currentData()
self.points_selected.emit(ret_dic, gid) self.points_selected.emit(ret_dic, gid)
@ -200,3 +209,21 @@ class PointSelectWidget(QtWidgets.QWidget, Ui_Form):
@QtCore.pyqtSlot(int, name='on_graph_checkbox_stateChanged') @QtCore.pyqtSlot(int, name='on_graph_checkbox_stateChanged')
def changed_state(self, checked): def changed_state(self, checked):
self.graph_combobox.setEnabled(checked != QtCore.Qt.CheckState.Checked) self.graph_combobox.setEnabled(checked != QtCore.Qt.CheckState.Checked)
@QtCore.pyqtSlot(int, name='on_special_checkbox_stateChanged')
def changed_special(self, checked: int):
self.graph_combobox.setEnabled(checked != QtCore.Qt.CheckState.Checked)
def get_limits(self) -> tuple[float, float, str]:
try:
left = float(self.left_limit.text())
except ValueError:
left = 0.
try:
right = float(self.right_limit.text())
except ValueError:
right = 0.
return left, right, self.limit_combobox.currentText()

8
src/gui_qt/graphs/graphwindow.py
View File

@ -539,6 +539,10 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
if self.graphic.plotItem.sceneBoundingRect().contains(evt.scenePos()) and evt.button() == 1: if self.graphic.plotItem.sceneBoundingRect().contains(evt.scenePos()) and evt.button() == 1:
pos = vb.mapSceneToView(evt.scenePos()) pos = vb.mapSceneToView(evt.scenePos())
if not _inside_range(pos.x(), pos.y(), vb.viewRange()):
return
_x, _y = pos.x(), pos.y() _x, _y = pos.x(), pos.y()
if self.log[0]: if self.log[0]:
@ -854,3 +858,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
self.set_color(foreground=self._prev_colors[0], background=self._prev_colors[1]) self.set_color(foreground=self._prev_colors[0], background=self._prev_colors[1])
self._prev_colors = temp self._prev_colors = temp
def _inside_range(x: float, y: float, ranges: list[list[float]]) -> bool:
x_range, y_range = ranges
return (x_range[0] <= x <= x_range[1]) and (y_range[0] <= y <= y_range[1])

15
src/gui_qt/main/management.py
View File

@ -791,17 +791,28 @@ class UpperManagement(QtCore.QObject):
_active = self.graphs[self.current_graph].active _active = self.graphs[self.current_graph].active
new_datasets = {} new_datasets = {}
groupby = params.pop('groupby')
for sid in _active: for sid in _active:
data_i = self.data[sid] data_i = self.data[sid]
pts = data_i.points(params)
if groupby == 'group':
if data_i.group not in new_datasets: if data_i.group not in new_datasets:
new_datasets[data_i.group] = [], [] new_datasets[data_i.group] = [], []
new_x_axis, _temp = new_datasets[data_i.group] new_x_axis, _temp = new_datasets[data_i.group]
pts = data_i.points(params)
if pts: if pts:
new_x_axis.append(data_i.value) new_x_axis.append(data_i.value)
_temp.append(pts) _temp.append(pts)
else:
for (_x, _y, _yerr) in pts:
if _x not in new_datasets:
new_datasets[_x] = [], []
new_x_axis, _temp = new_datasets[_x]
new_x_axis.append(data_i.value)
_temp.append([[_x, _y, _yerr]])
key_list = [] key_list = []
for label, (new_x_axis, _temp) in new_datasets.items(): for label, (new_x_axis, _temp) in new_datasets.items():
_temp = np.array(_temp) # (number of sets, number of picks, (x, y, y_err)) _temp = np.array(_temp) # (number of sets, number of picks, (x, y, y_err))

11
src/nmreval/data/points.py
View File

@ -273,9 +273,14 @@ class Points:
def length(self): def length(self):
return len(self._x) return len(self._x)
def points(self, idx: list = None, special: str = None, def points(
avg_range: tuple[int, int] = (0, 0), avg_mode: str = 'mean', self,
pts: list = None) -> list[tuple]: idx: list = None,
special: str = None,
avg_range: tuple[int, int] = (0, 0),
avg_mode: str = 'mean',
pts: list = None,
) -> list[tuple]:
""" """
Return (x, y) values at specified positions. Return (x, y) values at specified positions.

22
src/nmreval/models/transitions.py
View File

@ -1,19 +1,31 @@
from __future__ import annotations
import numpy as np import numpy as np
from scipy import special as special from scipy import special as special
from ..utils import kB from ..utils import kB
class Weight2Phase: class Weight:
type = 'Line shape' type = 'Line shape'
name = 'Weighting factor' name = 'Weighting factor'
equation = r'A*[0.5 + 0.5 erf[(x-T_{0})/\DeltaT]] + A_{0}' equation = r'A * [0.5 \pm 0.5 erf[(x-T_{0})/\DeltaT]] + A_{0}'
params = ['T_{0}', r'\DeltaT', 'A', 'A_{0}'] params = ['T_{0}', r'\DeltaT', 'A', 'A_{0}']
choices = [('Direction', 'sign', {'increase': '+', 'decrease': '-'})]
bounds = [(0, None), (0, None), (None, None), (None, None)] bounds = [(0, None), (0, None), (None, None), (None, None)]
@staticmethod @staticmethod
def func(x, t0, dt, amp, off): def func(x: np.ndarray | float, t0: float, dt: float, amp: float, off: float, sign: str = '+') -> np.ndarray | float:
return amp*(0.5 + 0.5*special.erf((x-t0)/dt)) + off if sign not in '+-':
raise ValueError(f"`value` is `+` or `-`, not {sign}")
error_func = 1
if sign == '+':
error_func += special.erf((x-t0)/dt)
else:
error_func -= special.erf((x - t0) / dt)
return amp * error_func / 2. + off
class HendricksonBray: class HendricksonBray:
@ -24,5 +36,5 @@ class HendricksonBray:
bounds = [(0, None)] * 4 bounds = [(0, None)] * 4
@staticmethod @staticmethod
def func(x, a, b, e, w0): def func(x: np.ndarray | float, a: float, b: float, e: float, w0: float) -> np.ndarray | float:
return a*b / (b + (a-b)*np.exp(-e/kB/x)) + w0 return a*b / (b + (a-b)*np.exp(-e/kB/x)) + w0

2
src/resources/_ui/asciidialog.ui
View File

@ -336,7 +336,7 @@
</sizepolicy> </sizepolicy>
</property> </property>
<property name="toolTip"> <property name="toolTip">
<string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Token:&lt;br/&gt;[abc]: Matches any of a, b, or c&lt;br/&gt;[a-z]: Matches any digit in the range a-z&lt;br/&gt;\d: Matches any digit in the range 0-9 (equal to [0-9}&lt;/p&gt;&lt;p&gt;Quantifiers:&lt;br/&gt;a*: 0 or more of a&lt;br/&gt;a*: 1 or more of a&lt;br/&gt;a?: 0 or 1 of a&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string> <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Token:&lt;br/&gt;[abc]: Matches any of a, b, or c&lt;br/&gt;[a-z]: Matches any digit in the range a-z&lt;br/&gt;\d: Matches any digit in the range 0-9 (equal to [0-9}&lt;/p&gt;&lt;p&gt;Quantifiers:&lt;br/&gt;a+: 0 or more of a&lt;br/&gt;a*: 1 or more of a&lt;br/&gt;a?: 0 or 1 of a&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
</property> </property>
</widget> </widget>
</item> </item>

329
src/resources/_ui/ptstab.ui
View File

@ -6,27 +6,25 @@
<rect> <rect>
<x>0</x> <x>0</x>
<y>0</y> <y>0</y>
<width>316</width> <width>417</width>
<height>747</height> <height>746</height>
</rect> </rect>
</property> </property>
<property name="windowTitle"> <property name="windowTitle">
<string>Form</string> <string>Form</string>
</property> </property>
<layout class="QVBoxLayout" name="verticalLayout"> <layout class="QGridLayout" name="gridLayout">
<property name="leftMargin"> <item row="0" column="0" colspan="2">
<number>3</number> <widget class="QLabel" name="label_2">
<property name="text">
<string>Selected points and regions</string>
</property> </property>
<property name="topMargin"> <property name="buddy">
<number>3</number> <cstring>peaktable</cstring>
</property> </property>
<property name="rightMargin"> </widget>
<number>3</number> </item>
</property> <item row="1" column="0" colspan="2">
<property name="bottomMargin">
<number>3</number>
</property>
<item>
<widget class="QListWidget" name="peaktable"> <widget class="QListWidget" name="peaktable">
<property name="toolTip"> <property name="toolTip">
<string>Edit by entering new value: <string>Edit by entering new value:
@ -39,54 +37,101 @@ Changing between regions and points is NOT possible</string>
</property> </property>
</widget> </widget>
</item> </item>
<item> <item row="3" column="0">
<widget class="QGroupBox" name="groupBox"> <widget class="QCheckBox" name="special_checkbox">
<property name="title"> <property name="text">
<string>Average (drop-down used for pts and regions)</string> <string>Use special value</string>
</property>
<layout class="QHBoxLayout" name="horizontalLayout">
<property name="spacing">
<number>3</number>
</property>
<property name="leftMargin">
<number>3</number>
</property>
<property name="topMargin">
<number>3</number>
</property>
<property name="rightMargin">
<number>3</number>
</property>
<property name="bottomMargin">
<number>3</number>
</property>
<item>
<widget class="QSpinBox" name="left_pt">
<property name="suffix">
<string> pts</string>
</property>
<property name="prefix">
<string>- </string>
</property>
<property name="maximum">
<number>999</number>
</property> </property>
</widget> </widget>
</item> </item>
<item row="3" column="1">
<widget class="QComboBox" name="special_comboBox">
<property name="enabled">
<bool>false</bool>
</property>
<property name="toolTip">
<string>Automatic selection of respective points</string>
</property>
<item> <item>
<widget class="QSpinBox" name="right_pt"> <property name="text">
<property name="suffix"> <string>max(y)</string>
<string> pts</string>
</property> </property>
<property name="prefix"> </item>
<string>+ </string> <item>
<property name="text">
<string>max(abs(y))</string>
</property> </property>
<property name="maximum"> </item>
<number>999</number> <item>
<property name="text">
<string>min(y)</string>
</property>
</item>
<item>
<property name="text">
<string>min(abs(y))</string>
</property>
</item>
</widget>
</item>
<item row="4" column="0">
<spacer name="verticalSpacer_2">
<property name="orientation">
<enum>Qt::Vertical</enum>
</property>
<property name="sizeType">
<enum>QSizePolicy::Preferred</enum>
</property>
<property name="sizeHint" stdset="0">
<size>
<width>20</width>
<height>30</height>
</size>
</property>
</spacer>
</item>
<item row="5" column="0">
<widget class="QLabel" name="label_3">
<property name="text">
<string>Region around points</string>
</property> </property>
</widget> </widget>
</item> </item>
<item row="5" column="1">
<layout class="QHBoxLayout" name="horizontalLayout_2">
<item> <item>
<widget class="QLineEdit" name="left_limit"/>
</item>
<item>
<widget class="QLineEdit" name="right_limit"/>
</item>
<item>
<widget class="QComboBox" name="limit_combobox">
<item>
<property name="text">
<string>points</string>
</property>
</item>
<item>
<property name="text">
<string>range</string>
</property>
</item>
</widget>
</item>
</layout>
</item>
<item row="6" column="0">
<widget class="QLabel" name="label_5">
<property name="text">
<string>Aggregation</string>
</property>
<property name="buddy">
<cstring>average_combobox</cstring>
</property>
</widget>
</item>
<item row="6" column="1">
<widget class="QComboBox" name="average_combobox"> <widget class="QComboBox" name="average_combobox">
<property name="sizePolicy"> <property name="sizePolicy">
<sizepolicy hsizetype="MinimumExpanding" vsizetype="Fixed"> <sizepolicy hsizetype="MinimumExpanding" vsizetype="Fixed">
@ -116,95 +161,26 @@ Changing between regions and points is NOT possible</string>
</item> </item>
</widget> </widget>
</item> </item>
</layout> <item row="7" column="0">
<widget class="QLabel" name="label_4">
<property name="text">
<string>New set based on</string>
</property>
<property name="buddy">
<cstring>xbutton</cstring>
</property>
</widget> </widget>
</item> </item>
<item row="7" column="1">
<layout class="QHBoxLayout" name="horizontalLayout">
<item> <item>
<widget class="QGroupBox" name="groupBox_2">
<property name="title">
<string>Special value</string>
</property>
<property name="checkable">
<bool>true</bool>
</property>
<property name="checked">
<bool>false</bool>
</property>
<layout class="QHBoxLayout" name="horizontalLayout_5">
<property name="spacing">
<number>2</number>
</property>
<property name="leftMargin">
<number>3</number>
</property>
<property name="topMargin">
<number>3</number>
</property>
<property name="rightMargin">
<number>3</number>
</property>
<property name="bottomMargin">
<number>3</number>
</property>
<item>
<widget class="QComboBox" name="special_comboBox">
<property name="toolTip">
<string>Automatic selection of respective points</string>
</property>
<item>
<property name="text">
<string>max(y)</string>
</property>
</item>
<item>
<property name="text">
<string>max(abs(y))</string>
</property>
</item>
<item>
<property name="text">
<string>min(y)</string>
</property>
</item>
<item>
<property name="text">
<string>min(abs(y))</string>
</property>
</item>
</widget>
</item>
</layout>
</widget>
</item>
<item>
<widget class="QGroupBox" name="groupBox_3">
<property name="title">
<string>Result</string>
</property>
<layout class="QGridLayout" name="gridLayout">
<property name="leftMargin">
<number>3</number>
</property>
<property name="topMargin">
<number>3</number>
</property>
<property name="rightMargin">
<number>3</number>
</property>
<property name="bottomMargin">
<number>3</number>
</property>
<property name="spacing">
<number>3</number>
</property>
<item row="0" column="0">
<widget class="QCheckBox" name="xbutton"> <widget class="QCheckBox" name="xbutton">
<property name="text"> <property name="text">
<string>x</string> <string>x</string>
</property> </property>
</widget> </widget>
</item> </item>
<item row="0" column="1"> <item>
<widget class="QCheckBox" name="ybutton"> <widget class="QCheckBox" name="ybutton">
<property name="text"> <property name="text">
<string>y</string> <string>y</string>
@ -214,7 +190,49 @@ Changing between regions and points is NOT possible</string>
</property> </property>
</widget> </widget>
</item> </item>
<item row="1" column="0"> </layout>
</item>
<item row="8" column="0">
<widget class="QLabel" name="label">
<property name="text">
<string>Group by</string>
</property>
<property name="buddy">
<cstring>group_box</cstring>
</property>
</widget>
</item>
<item row="8" column="1">
<widget class="QComboBox" name="group_box">
<item>
<property name="text">
<string>&quot;Group&quot; value</string>
</property>
</item>
<item>
<property name="text">
<string>x value</string>
</property>
</item>
</widget>
</item>
<item row="9" column="0">
<spacer name="verticalSpacer_3">
<property name="orientation">
<enum>Qt::Vertical</enum>
</property>
<property name="sizeType">
<enum>QSizePolicy::Preferred</enum>
</property>
<property name="sizeHint" stdset="0">
<size>
<width>20</width>
<height>20</height>
</size>
</property>
</spacer>
</item>
<item row="10" column="0">
<widget class="QCheckBox" name="graph_checkbox"> <widget class="QCheckBox" name="graph_checkbox">
<property name="text"> <property name="text">
<string>New graph?</string> <string>New graph?</string>
@ -224,25 +242,30 @@ Changing between regions and points is NOT possible</string>
</property> </property>
</widget> </widget>
</item> </item>
<item row="1" column="1"> <item row="10" column="1">
<widget class="QComboBox" name="graph_combobox"> <widget class="QComboBox" name="graph_combobox">
<property name="enabled"> <property name="enabled">
<bool>false</bool> <bool>false</bool>
</property> </property>
</widget> </widget>
</item> </item>
</layout> <item row="12" column="0">
</widget> <spacer name="verticalSpacer">
<property name="orientation">
<enum>Qt::Vertical</enum>
</property>
<property name="sizeType">
<enum>QSizePolicy::Expanding</enum>
</property>
<property name="sizeHint" stdset="0">
<size>
<width>20</width>
<height>40</height>
</size>
</property>
</spacer>
</item> </item>
<item> <item row="11" column="0" colspan="2">
<layout class="QHBoxLayout" name="horizontalLayout_2">
<property name="spacing">
<number>2</number>
</property>
<property name="topMargin">
<number>0</number>
</property>
<item>
<widget class="QPushButton" name="okButton"> <widget class="QPushButton" name="okButton">
<property name="text"> <property name="text">
<string>Apply</string> <string>Apply</string>
@ -253,10 +276,10 @@ Changing between regions and points is NOT possible</string>
</property> </property>
</widget> </widget>
</item> </item>
<item> <item row="2" column="0" colspan="2">
<widget class="QPushButton" name="deleteButton"> <widget class="QPushButton" name="deleteButton">
<property name="text"> <property name="text">
<string>Delete selected</string> <string>Delete selection</string>
</property> </property>
<property name="icon"> <property name="icon">
<iconset theme="dialog-cancel"> <iconset theme="dialog-cancel">
@ -265,9 +288,17 @@ Changing between regions and points is NOT possible</string>
</widget> </widget>
</item> </item>
</layout> </layout>
</item>
</layout>
</widget> </widget>
<tabstops>
<tabstop>peaktable</tabstop>
<tabstop>limit_combobox</tabstop>
<tabstop>average_combobox</tabstop>
<tabstop>xbutton</tabstop>
<tabstop>ybutton</tabstop>
<tabstop>group_box</tabstop>
<tabstop>graph_checkbox</tabstop>
<tabstop>graph_combobox</tabstop>
</tabstops>
<resources/> <resources/>
<connections/> <connections/>
</ui> </ui>