dominik/nmreval
1
0
Fork 0
forked from IPKM/nmreval
Code Pull Requests Activity

dev (#295)

Browse Source 
Co-authored-by: Dominik Demuth <dominik.demuth@physik.tu-darmstadt.de>
Reviewed-on: IPKM/nmreval#295
This commit is contained in:
Dominik Demuth 2024-11-13 13:02:05 +00:00
parent 4108deb69a
commit 7145f9e3cd
9 changed files with 443 additions and 327 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

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])

25
src/gui_qt/main/management.py
View File

@ -791,16 +791,27 @@ 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]
if data_i.group not in new_datasets:
new_datasets[data_i.group] = [], []
new_x_axis, _temp = new_datasets[data_i.group]
pts = data_i.points(params) pts = data_i.points(params)
if pts:
new_x_axis.append(data_i.value) if groupby == 'group':
_temp.append(pts) if data_i.group not in new_datasets:
new_datasets[data_i.group] = [], []
new_x_axis, _temp = new_datasets[data_i.group]
if pts:
new_x_axis.append(data_i.value)
_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():

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.

20
src/nmreval/models/transitions.py
View File

@ -4,16 +4,26 @@ 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 +34,5 @@ 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>

479
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> <property name="text">
<property name="topMargin"> <string>Selected points and regions</string>
<number>3</number> </property>
</property> <property name="buddy">
<property name="rightMargin"> <cstring>peaktable</cstring>
<number>3</number> </property>
</property> </widget>
<property name="bottomMargin"> </item>
<number>3</number> <item row="1" column="0" colspan="2">
</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:
@ -39,235 +37,268 @@ 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> </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>
</widget>
</item>
<item>
<widget class="QSpinBox" name="right_pt">
<property name="suffix">
<string> pts</string>
</property>
<property name="prefix">
<string>+ </string>
</property>
<property name="maximum">
<number>999</number>
</property>
</widget>
</item>
<item>
<widget class="QComboBox" name="average_combobox">
<property name="sizePolicy">
<sizepolicy hsizetype="MinimumExpanding" vsizetype="Fixed">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<item>
<property name="text">
<string>Mean</string>
</property>
</item>
<item>
<property name="text">
<string>Sum</string>
</property>
</item>
<item>
<property name="text">
<string>Integral</string>
</property>
</item>
<item>
<property name="text">
<string>Std. deviation</string>
</property>
</item>
</widget>
</item>
</layout>
</widget> </widget>
</item> </item>
<item> <item row="3" column="1">
<widget class="QGroupBox" name="groupBox_2"> <widget class="QComboBox" name="special_comboBox">
<property name="title"> <property name="enabled">
<string>Special value</string>
</property>
<property name="checkable">
<bool>true</bool>
</property>
<property name="checked">
<bool>false</bool> <bool>false</bool>
</property> </property>
<layout class="QHBoxLayout" name="horizontalLayout_5"> <property name="toolTip">
<property name="spacing"> <string>Automatic selection of respective points</string>
<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">
<property name="text">
<string>x</string>
</property>
</widget>
</item>
<item row="0" column="1">
<widget class="QCheckBox" name="ybutton">
<property name="text">
<string>y</string>
</property>
<property name="checked">
<bool>true</bool>
</property>
</widget>
</item>
<item row="1" column="0">
<widget class="QCheckBox" name="graph_checkbox">
<property name="text">
<string>New graph?</string>
</property>
<property name="checked">
<bool>true</bool>
</property>
</widget>
</item>
<item row="1" column="1">
<widget class="QComboBox" name="graph_combobox">
<property name="enabled">
<bool>false</bool>
</property>
</widget>
</item>
</layout>
</widget>
</item>
<item>
<layout class="QHBoxLayout" name="horizontalLayout_2">
<property name="spacing">
<number>2</number>
</property>
<property name="topMargin">
<number>0</number>
</property> </property>
<item> <item>
<widget class="QPushButton" name="okButton"> <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>
<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>
</widget>
</item>
<item row="5" column="1">
<layout class="QHBoxLayout" name="horizontalLayout_2">
<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">
<property name="sizePolicy">
<sizepolicy hsizetype="MinimumExpanding" vsizetype="Fixed">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<item>
<property name="text">
<string>Mean</string>
</property>
</item>
<item>
<property name="text">
<string>Sum</string>
</property>
</item>
<item>
<property name="text">
<string>Integral</string>
</property>
</item>
<item>
<property name="text">
<string>Std. deviation</string>
</property>
</item>
</widget>
</item>
<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>
</item>
<item row="7" column="1">
<layout class="QHBoxLayout" name="horizontalLayout">
<item>
<widget class="QCheckBox" name="xbutton">
<property name="text"> <property name="text">
<string>Apply</string> <string>x</string>
</property>
<property name="icon">
<iconset theme="dialog-ok">
<normaloff>.</normaloff>.</iconset>
</property> </property>
</widget> </widget>
</item> </item>
<item> <item>
<widget class="QPushButton" name="deleteButton"> <widget class="QCheckBox" name="ybutton">
<property name="text"> <property name="text">
<string>Delete selected</string> <string>y</string>
</property> </property>
<property name="icon"> <property name="checked">
<iconset theme="dialog-cancel"> <bool>true</bool>
<normaloff>.</normaloff>.</iconset>
</property> </property>
</widget> </widget>
</item> </item>
</layout> </layout>
</item> </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">
<property name="text">
<string>New graph?</string>
</property>
<property name="checked">
<bool>true</bool>
</property>
</widget>
</item>
<item row="10" column="1">
<widget class="QComboBox" name="graph_combobox">
<property name="enabled">
<bool>false</bool>
</property>
</widget>
</item>
<item row="12" column="0">
<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 row="11" column="0" colspan="2">
<widget class="QPushButton" name="okButton">
<property name="text">
<string>Apply</string>
</property>
<property name="icon">
<iconset theme="dialog-ok">
<normaloff>.</normaloff>.</iconset>
</property>
</widget>
</item>
<item row="2" column="0" colspan="2">
<widget class="QPushButton" name="deleteButton">
<property name="text">
<string>Delete selection</string>
</property>
<property name="icon">
<iconset theme="dialog-cancel">
<normaloff>.</normaloff>.</iconset>
</property>
</widget>
</item>
</layout> </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>