From 90084e34815e5b5c4f7a5f763ff1c7f807bf35bd Mon Sep 17 00:00:00 2001 From: Dominik Demuth Date: Thu, 14 Nov 2024 17:20:31 +0000 Subject: [PATCH 1/2] dev (#297) this time it will not break! Co-authored-by: Dominik Demuth Reviewed-on: https://gitea.pkm.physik.tu-darmstadt.de/IPKM/nmreval/pulls/297 --- src/gui_qt/_py/asciidialog.py | 2 +- src/gui_qt/_py/ptstab.py | 170 ++++++----- src/gui_qt/data/point_select.py | 53 +++- src/gui_qt/graphs/graphwindow.py | 8 + src/gui_qt/main/management.py | 25 +- src/nmreval/data/points.py | 11 +- src/nmreval/models/transitions.py | 22 +- src/resources/_ui/asciidialog.ui | 2 +- src/resources/_ui/ptstab.ui | 479 ++++++++++++++++-------------- 9 files changed, 445 insertions(+), 327 deletions(-) diff --git a/src/gui_qt/_py/asciidialog.py b/src/gui_qt/_py/asciidialog.py index 099ff18..83a8914 100644 --- a/src/gui_qt/_py/asciidialog.py +++ b/src/gui_qt/_py/asciidialog.py @@ -360,7 +360,7 @@ class Ui_ascii_reader(object): self.x_label.setText(_translate("ascii_reader", "x")) self.dsdfsf.setText(_translate("ascii_reader", "Numerical value")) self.label_9.setText(_translate("ascii_reader", "Match index")) - self.regex_input.setToolTip(_translate("ascii_reader", "

Token:
[abc]: Matches any of a, b, or c
[a-z]: Matches any digit in the range a-z
\\d: Matches any digit in the range 0-9 (equal to [0-9}

Quantifiers:
a*: 0 or more of a
a*: 1 or more of a
a?: 0 or 1 of a

")) + self.regex_input.setToolTip(_translate("ascii_reader", "

Token:
[abc]: Matches any of a, b, or c
[a-z]: Matches any digit in the range a-z
\\d: Matches any digit in the range 0-9 (equal to [0-9}

Quantifiers:
a*: 0 or more of a
a+: 1 or more of a
a?: 0 or 1 of a

")) self.re_button.setText(_translate("ascii_reader", "Regex")) self.custom_button.setText(_translate("ascii_reader", "Custom value")) self.label_8.setText(_translate("ascii_reader", "Filename")) diff --git a/src/gui_qt/_py/ptstab.py b/src/gui_qt/_py/ptstab.py index 211722f..47f2ab6 100644 --- a/src/gui_qt/_py/ptstab.py +++ b/src/gui_qt/_py/ptstab.py @@ -1,6 +1,6 @@ # -*- 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 # @@ -14,29 +14,50 @@ from PyQt5 import QtCore, QtGui, QtWidgets class Ui_Form(object): def setupUi(self, Form): Form.setObjectName("Form") - Form.resize(316, 747) - self.verticalLayout = QtWidgets.QVBoxLayout(Form) - self.verticalLayout.setContentsMargins(3, 3, 3, 3) - self.verticalLayout.setObjectName("verticalLayout") + Form.resize(417, 746) + self.gridLayout = QtWidgets.QGridLayout(Form) + self.gridLayout.setObjectName("gridLayout") + 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.setEditTriggers(QtWidgets.QAbstractItemView.DoubleClicked|QtWidgets.QAbstractItemView.EditKeyPressed) self.peaktable.setObjectName("peaktable") - self.verticalLayout.addWidget(self.peaktable) - self.groupBox = QtWidgets.QGroupBox(Form) - self.groupBox.setObjectName("groupBox") - self.horizontalLayout = QtWidgets.QHBoxLayout(self.groupBox) - self.horizontalLayout.setContentsMargins(3, 3, 3, 3) - self.horizontalLayout.setSpacing(3) - self.horizontalLayout.setObjectName("horizontalLayout") - self.left_pt = QtWidgets.QSpinBox(self.groupBox) - self.left_pt.setMaximum(999) - self.left_pt.setObjectName("left_pt") - self.horizontalLayout.addWidget(self.left_pt) - self.right_pt = QtWidgets.QSpinBox(self.groupBox) - self.right_pt.setMaximum(999) - self.right_pt.setObjectName("right_pt") - self.horizontalLayout.addWidget(self.right_pt) - self.average_combobox = QtWidgets.QComboBox(self.groupBox) + self.gridLayout.addWidget(self.peaktable, 1, 0, 1, 2) + self.special_checkbox = QtWidgets.QCheckBox(Form) + self.special_checkbox.setObjectName("special_checkbox") + self.gridLayout.addWidget(self.special_checkbox, 3, 0, 1, 1) + self.special_comboBox = QtWidgets.QComboBox(Form) + self.special_comboBox.setEnabled(False) + self.special_comboBox.setObjectName("special_comboBox") + self.special_comboBox.addItem("") + self.special_comboBox.addItem("") + self.special_comboBox.addItem("") + self.special_comboBox.addItem("") + self.gridLayout.addWidget(self.special_comboBox, 3, 1, 1, 1) + spacerItem = QtWidgets.QSpacerItem(20, 30, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Preferred) + self.gridLayout.addItem(spacerItem, 4, 0, 1, 1) + self.label_3 = QtWidgets.QLabel(Form) + 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.setHorizontalStretch(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.horizontalLayout.addWidget(self.average_combobox) - self.verticalLayout.addWidget(self.groupBox) - self.groupBox_2 = QtWidgets.QGroupBox(Form) - self.groupBox_2.setCheckable(True) - self.groupBox_2.setChecked(False) - self.groupBox_2.setObjectName("groupBox_2") - self.horizontalLayout_5 = QtWidgets.QHBoxLayout(self.groupBox_2) - 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.gridLayout.addWidget(self.average_combobox, 6, 1, 1, 1) + self.label_4 = QtWidgets.QLabel(Form) + self.label_4.setObjectName("label_4") + self.gridLayout.addWidget(self.label_4, 7, 0, 1, 1) + self.horizontalLayout = QtWidgets.QHBoxLayout() + self.horizontalLayout.setObjectName("horizontalLayout") + self.xbutton = QtWidgets.QCheckBox(Form) self.xbutton.setObjectName("xbutton") - self.gridLayout.addWidget(self.xbutton, 0, 0, 1, 1) - self.ybutton = QtWidgets.QCheckBox(self.groupBox_3) + self.horizontalLayout.addWidget(self.xbutton) + self.ybutton = QtWidgets.QCheckBox(Form) self.ybutton.setChecked(True) self.ybutton.setObjectName("ybutton") - self.gridLayout.addWidget(self.ybutton, 0, 1, 1, 1) - self.graph_checkbox = QtWidgets.QCheckBox(self.groupBox_3) + self.horizontalLayout.addWidget(self.ybutton) + 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.setObjectName("graph_checkbox") - self.gridLayout.addWidget(self.graph_checkbox, 1, 0, 1, 1) - self.graph_combobox = QtWidgets.QComboBox(self.groupBox_3) + self.gridLayout.addWidget(self.graph_checkbox, 10, 0, 1, 1) + self.graph_combobox = QtWidgets.QComboBox(Form) self.graph_combobox.setEnabled(False) self.graph_combobox.setObjectName("graph_combobox") - self.gridLayout.addWidget(self.graph_combobox, 1, 1, 1, 1) - self.verticalLayout.addWidget(self.groupBox_3) - self.horizontalLayout_2 = QtWidgets.QHBoxLayout() - self.horizontalLayout_2.setContentsMargins(-1, 0, -1, -1) - self.horizontalLayout_2.setSpacing(2) - self.horizontalLayout_2.setObjectName("horizontalLayout_2") + self.gridLayout.addWidget(self.graph_combobox, 10, 1, 1, 1) + spacerItem2 = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding) + self.gridLayout.addItem(spacerItem2, 12, 0, 1, 1) self.okButton = QtWidgets.QPushButton(Form) icon = QtGui.QIcon.fromTheme("dialog-ok") self.okButton.setIcon(icon) self.okButton.setObjectName("okButton") - self.horizontalLayout_2.addWidget(self.okButton) + self.gridLayout.addWidget(self.okButton, 11, 0, 1, 2) self.deleteButton = QtWidgets.QPushButton(Form) icon = QtGui.QIcon.fromTheme("dialog-cancel") self.deleteButton.setIcon(icon) self.deleteButton.setObjectName("deleteButton") - self.horizontalLayout_2.addWidget(self.deleteButton) - self.verticalLayout.addLayout(self.horizontalLayout_2) + self.gridLayout.addWidget(self.deleteButton, 2, 0, 1, 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) 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): _translate = QtCore.QCoreApplication.translate 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" "Single number for points (e.g. 1e-6); \n" "two numbers separated by space for regions (e.g. 1e-6 5e-6). \n" "Changing between regions and points is NOT possible")) - self.groupBox.setTitle(_translate("Form", "Average (drop-down used for pts and regions)")) - 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_checkbox.setText(_translate("Form", "Use special value")) self.special_comboBox.setToolTip(_translate("Form", "Automatic selection of respective points")) self.special_comboBox.setItemText(0, _translate("Form", "max(y)")) self.special_comboBox.setItemText(1, _translate("Form", "max(abs(y))")) self.special_comboBox.setItemText(2, _translate("Form", "min(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.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.okButton.setText(_translate("Form", "Apply")) - self.deleteButton.setText(_translate("Form", "Delete selected")) + self.deleteButton.setText(_translate("Form", "Delete selection")) diff --git a/src/gui_qt/data/point_select.py b/src/gui_qt/data/point_select.py index 377ee38..b3d9eb7 100644 --- a/src/gui_qt/data/point_select.py +++ b/src/gui_qt/data/point_select.py @@ -1,6 +1,6 @@ import re -from ..Qt import QtCore, QtWidgets +from ..Qt import QtCore, QtWidgets, QtGui from .._py.ptstab import Ui_Form from ..lib.pg_objects import LogInfiniteLine, RegionItem @@ -27,15 +27,23 @@ class PointSelectWidget(QtWidgets.QWidget, Ui_Form): self._last_item = None 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.deleteButton.clicked.connect(self.remove_points) + self.peaktable.itemChanged.connect(self.editing_finished) self.peaktable.itemDoubleClicked.connect(self.editing_started) + self.left_limit.setValidator(QtGui.QDoubleValidator()) + self.right_limit.setValidator(QtGui.QDoubleValidator()) + def keyPressEvent(self, e): - if e.key() == QtCore.Qt.Key_Delete: + if e.key() == QtCore.Qt.Key.Key_Delete: self.remove_points() - elif e.key() == QtCore.Qt.Key_F2: + elif e.key() == QtCore.Qt.Key.Key_F2: self.editing_started() else: super().keyPressEvent(e) @@ -102,21 +110,22 @@ class PointSelectWidget(QtWidgets.QWidget, Ui_Form): @QtCore.pyqtSlot() def apply(self) -> dict: - ret_dic = {'avg_range': [self.left_pt.value(), self.right_pt.value()], - 'avg_mode': {0: 'mean', 1: 'sum', 2: 'integral', 3: 'std'}[self.average_combobox.currentIndex()], - 'special': None, 'idx': None, - 'xy': (self.xbutton.isChecked(), self.ybutton.isChecked())} + ret_dic = { + 'avg_range': self.get_limits(), + 'avg_mode': self._avg_modes[self.average_combobox.currentIndex()], + 'special': None, + 'idx': None, + 'xy': (self.xbutton.isChecked(), self.ybutton.isChecked()), + 'groupby': self._group_modes[self.group_box.currentIndex()], + } - if self.groupBox_2.isChecked(): - ret_dic['special'] = {0: 'max', 1: 'absmax', 2: 'min', 3: 'absmin'}[self.special_comboBox.currentIndex()] + if self.special_checkbox.isChecked(): + ret_dic['special'] = self._special_values[self.special_comboBox.currentIndex()] if len(self.pts) != 0: ret_dic['idx'] = self.pts - if self.graph_checkbox.isChecked(): - gid = '' - else: - gid = self.graph_combobox.currentData() + gid = self.graph_combobox.currentData() if not self.graph_checkbox.isChecked() else '' 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') def changed_state(self, 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() + diff --git a/src/gui_qt/graphs/graphwindow.py b/src/gui_qt/graphs/graphwindow.py index 405e520..0ea6624 100644 --- a/src/gui_qt/graphs/graphwindow.py +++ b/src/gui_qt/graphs/graphwindow.py @@ -539,6 +539,10 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow): if self.graphic.plotItem.sceneBoundingRect().contains(evt.scenePos()) and evt.button() == 1: pos = vb.mapSceneToView(evt.scenePos()) + + if not _inside_range(pos.x(), pos.y(), vb.viewRange()): + return + _x, _y = pos.x(), pos.y() 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._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]) \ No newline at end of file diff --git a/src/gui_qt/main/management.py b/src/gui_qt/main/management.py index 31553e3..8c923ae 100644 --- a/src/gui_qt/main/management.py +++ b/src/gui_qt/main/management.py @@ -791,16 +791,27 @@ class UpperManagement(QtCore.QObject): _active = self.graphs[self.current_graph].active new_datasets = {} + groupby = params.pop('groupby') + for sid in _active: 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) - if pts: - new_x_axis.append(data_i.value) - _temp.append(pts) + + if groupby == 'group': + 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 = [] for label, (new_x_axis, _temp) in new_datasets.items(): diff --git a/src/nmreval/data/points.py b/src/nmreval/data/points.py index 656c685..4f7ec6b 100644 --- a/src/nmreval/data/points.py +++ b/src/nmreval/data/points.py @@ -273,9 +273,14 @@ class Points: def length(self): return len(self._x) - def points(self, idx: list = None, special: str = None, - avg_range: tuple[int, int] = (0, 0), avg_mode: str = 'mean', - pts: list = None) -> list[tuple]: + def points( + self, + 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. diff --git a/src/nmreval/models/transitions.py b/src/nmreval/models/transitions.py index 217903f..1b25958 100644 --- a/src/nmreval/models/transitions.py +++ b/src/nmreval/models/transitions.py @@ -1,19 +1,31 @@ +from __future__ import annotations + import numpy as np from scipy import special as special from ..utils import kB -class Weight2Phase: +class Weight: type = 'Line shape' 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}'] + choices = [('Direction', 'sign', {'increase': '+', 'decrease': '-'})] bounds = [(0, None), (0, None), (None, None), (None, None)] @staticmethod - def func(x, t0, dt, amp, off): - return amp*(0.5 + 0.5*special.erf((x-t0)/dt)) + off + def func(x: np.ndarray | float, t0: float, dt: float, amp: float, off: float, sign: str = '+') -> np.ndarray | float: + 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: @@ -24,5 +36,5 @@ class HendricksonBray: bounds = [(0, None)] * 4 @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 diff --git a/src/resources/_ui/asciidialog.ui b/src/resources/_ui/asciidialog.ui index 5492220..89839dc 100644 --- a/src/resources/_ui/asciidialog.ui +++ b/src/resources/_ui/asciidialog.ui @@ -336,7 +336,7 @@ - <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> + <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> diff --git a/src/resources/_ui/ptstab.ui b/src/resources/_ui/ptstab.ui index d7c31ef..16701cb 100644 --- a/src/resources/_ui/ptstab.ui +++ b/src/resources/_ui/ptstab.ui @@ -6,27 +6,25 @@ 0 0 - 316 - 747 + 417 + 746 Form - - - 3 - - - 3 - - - 3 - - - 3 - - + + + + + Selected points and regions + + + peaktable + + + + Edit by entering new value: @@ -39,235 +37,268 @@ Changing between regions and points is NOT possible - - - - Average (drop-down used for pts and regions) + + + + Use special value - - - 3 - - - 3 - - - 3 - - - 3 - - - 3 - - - - - pts - - - - - - - 999 - - - - - - - pts - - - + - - - 999 - - - - - - - - 0 - 0 - - - - - Mean - - - - - Sum - - - - - Integral - - - - - Std. deviation - - - - - - - - - Special value - - - true - - + + + false - - - 2 - - - 3 - - - 3 - - - 3 - - - 3 - - - - - Automatic selection of respective points - - - - max(y) - - - - - max(abs(y)) - - - - - min(y) - - - - - min(abs(y)) - - - - - - - - - - - Result - - - - 3 - - - 3 - - - 3 - - - 3 - - - 3 - - - - - x - - - - - - - y - - - true - - - - - - - New graph? - - - true - - - - - - - false - - - - - - - - - - 2 - - - 0 + + Automatic selection of respective points - + + max(y) + + + + + max(abs(y)) + + + + + min(y) + + + + + min(abs(y)) + + + + + + + + Qt::Vertical + + + QSizePolicy::Preferred + + + + 20 + 30 + + + + + + + + Region around points + + + + + + + + + + + + + + + + points + + + + + range + + + + + + + + + + Aggregation + + + average_combobox + + + + + + + + 0 + 0 + + + + + Mean + + + + + Sum + + + + + Integral + + + + + Std. deviation + + + + + + + + New set based on + + + xbutton + + + + + + + - Apply - - - - .. + x - + - Delete selected + y - - - .. + + true + + + + Group by + + + group_box + + + + + + + + "Group" value + + + + + x value + + + + + + + + Qt::Vertical + + + QSizePolicy::Preferred + + + + 20 + 20 + + + + + + + + New graph? + + + true + + + + + + + false + + + + + + + Qt::Vertical + + + QSizePolicy::Expanding + + + + 20 + 40 + + + + + + + + Apply + + + + .. + + + + + + + Delete selection + + + + .. + + + + + peaktable + limit_combobox + average_combobox + xbutton + ybutton + group_box + graph_checkbox + graph_combobox + From e19795b51cba08e299297f500cf117a04bbcc917 Mon Sep 17 00:00:00 2001 From: Dominik Demuth Date: Mon, 9 Dec 2024 12:28:38 +0100 Subject: [PATCH 2/2] wide-line spectra handle missing x values better --- src/gui_qt/main/management.py | 4 +- src/nmreval/models/wideline.py | 120 +++++++++++++++++++++------------ 2 files changed, 81 insertions(+), 43 deletions(-) diff --git a/src/gui_qt/main/management.py b/src/gui_qt/main/management.py index 8c923ae..186c9f8 100644 --- a/src/gui_qt/main/management.py +++ b/src/gui_qt/main/management.py @@ -542,7 +542,9 @@ class UpperManagement(QtCore.QObject): elif fit_limits[0] == 'in': inside = np.where((_x >= fit_limits[1][0]) & (_x <= fit_limits[1][1])) else: - inside = np.where((_x < fit_limits[1][0]) | (_x > fit_limits[1][1])) + x_lim, _ = self.graphs[self.current_graph].ranges + inside_graph = (_x >= x_lim[0]) & (_x <= x_lim[1]) + inside = np.where(((_x < fit_limits[1][0]) | (_x > fit_limits[1][1])) & inside_graph) try: if isinstance(we, str): diff --git a/src/nmreval/models/wideline.py b/src/nmreval/models/wideline.py index ac5176b..74bee7b 100644 --- a/src/nmreval/models/wideline.py +++ b/src/nmreval/models/wideline.py @@ -3,11 +3,42 @@ try: from scipy.integrate import simpson except ImportError: from scipy.integrate import simps as simpson -from numpy import pi from ..math.orientations import zcw_spherical as crystallites +__all__ = ['CSA', 'Pake', 'SecCentralLine'] + + +def _make_broadening(x: np.ndarray, sigma: float, mode: str): + dx = x[1] - x[0] + _x = np.arange(len(x)) * dx + _x -= 0.5 * _x[-1] + if mode == 'l': + apd = 2 * sigma / (4*_x**2 + sigma**2) / np.pi + else: + ln2 = np.log(2) + apd = np.exp(-4*ln2 * (_x/sigma)**2) * 2 * np.sqrt(ln2/np.pi) / sigma + return apd + + +def _make_bins(x: np.ndarray) -> np.ndarray: + bins = 0.5 * (x[1:] + x[:-1]) + return np.r_[0.5 * (-x[1] + 3 * x[0]), bins, 0.5 * (3 * x[-1] - x[-2])] + + +def _make_x(x: np.ndarray) -> tuple[np.ndarray, np.ndarray]: + _x = x + dx = x[1:] - x[:-1] + dx = np.min(dx) + width = x[-1] - x[0] + _x = np.arange(width/dx - 1) * dx + x[0] + + bins = (_x[1:] + _x[:-1]) / 2 + bins = np.r_[_x[0]-dx/2, bins, _x[-1] + dx/2] + return _x, bins + + class Pake: type = 'Spectrum' name = 'Pake' @@ -17,38 +48,39 @@ class Pake: choices = [('Broadening', 'broad', {'Gaussian': 'g', 'Lorentzian': 'l'})] @staticmethod - def func(x, c, delta, eta, sigma, t_pulse, broad='g'): + def func( + x: np.ndarray, + c: float, + delta: float, + eta: float, + sigma: float, + t_pulse: float, + broad: str = 'g', + ) -> np.ndarray: a, b, _ = crystallites(100000) - bins = 0.5 * (x[1:] + x[:-1]) - bins = np.r_[0.5*(3*x[0]-x[1]), bins, 0.5*(3*x[-1]-x[-2])] - omega = delta * 0.5 * (3*np.cos(b)**2 - 1 - eta * np.sin(b)**2 * np.cos(2*a)) + x_used, bins = _make_x(x) s_left = np.histogram(omega, bins=bins)[0] s_right = np.histogram(-omega, bins=bins)[0] s = s_left + s_right if sigma != 0: - _x = np.arange(len(x))*(x[1]-x[0]) - _x -= 0.5*_x[-1] - - if broad == 'l': - apd = 2 * sigma / (4 * _x**2 + sigma**2) / pi - else: - apd = np.exp(-4 * np.log(2) * (_x/sigma)**2) * 2 * np.sqrt(np.log(2) / pi) / sigma - + apd = _make_broadening(x_used, sigma, broad) ret_val = np.convolve(s, apd, mode='same') - else: ret_val = s - - omega_1 = pi/2/t_pulse - attn = omega_1 * np.sin(t_pulse*np.sqrt(omega_1**2+0.5*(2*pi*x)**2)) / \ - np.sqrt(omega_1**2+(np.pi*x)**2) + + omega_1 = np.pi/2/t_pulse + attn = omega_1 * np.sin(t_pulse*np.sqrt(omega_1**2 + 0.5*(2*np.pi*x_used)**2)) / np.sqrt(omega_1**2 + (np.pi*x_used)**2) ret_val *= attn + ret_val /= simpson(y=ret_val, x=x_used) - return c * ret_val / simpson(ret_val, x) + if x_used.size == x.size: + return c * ret_val + else: + return c * np.interp(x=x, xp=x_used, fp=ret_val) class CSA: @@ -60,28 +92,29 @@ class CSA: choices = [('Broadening', 'broad', {'Gaussian': 'g', 'Lorentzian': 'l'})] @staticmethod - def func(x, c, delta, eta, w_iso, sigma, broad='g'): + def func( + x: np.ndarray, + c: float, + delta: float, + eta: float, + w_iso: float, + sigma: float, + broad: str = 'g', + ) -> np.ndarray: a, b, _ = crystallites(100000) - bins = 0.5 * (x[1:] + x[:-1]) - bins = np.r_[0.5*(-x[1] + 3*x[0]), bins, 0.5*(3*x[-1] - x[-2])] omega = w_iso + delta * 0.5 * (3*np.cos(b)**2 - 1 - eta * np.sin(b)**2 * np.cos(2*a)) - s_left = np.histogram(omega, bins=bins)[0] - s = s_left + s = np.histogram(omega, bins=_make_bins(x))[0] if sigma != 0: - _x = np.arange(len(x)) * (x[1] - x[0]) - _x -= 0.5 * _x[-1] - if broad == 'l': - apd = 2 * sigma / (4*_x**2 + sigma**2) / pi - else: - apd = np.exp(-4 * np.log(2) * (_x / sigma) ** 2) * 2 * np.sqrt(np.log(2) / pi) / sigma + print(len(s)) + apd = _make_broadening(x, sigma, broad) ret_val = np.convolve(s, apd, mode='same') else: ret_val = s - return c * ret_val / simpson(ret_val, x) + return c * ret_val / simpson(y=ret_val, x=x) class SecCentralLine: @@ -94,10 +127,18 @@ class SecCentralLine: ('Broadening', 'broad', {'Gaussian': 'g', 'Lorentzian': 'l'})] @staticmethod - def func(x, c, cq, eta, f_iso, gb, f_l, spin=2.5, broad='g'): + def func( + x: np.ndarray, + c: float, + cq: float, + eta: float, + f_iso: float, + gb: float, + f_l: float, + spin: float = 2.5, + broad: str = 'g', + ) -> np.ndarray: a, b, _ = crystallites(200000) - bins = 0.5 * (x[1:] + x[:-1]) - bins = np.r_[0.5*(-x[1] + 3*x[0]), bins, 0.5*(3*x[-1] - x[-2])] # coupling constant omega_q = 2 * np.pi * cq / (2*spin*(2*spin-1)) @@ -116,17 +157,12 @@ class SecCentralLine: orient += prefactor_c omega = 2*np.pi*f_iso + coupling * orient - s = np.histogram(omega / (2*np.pi), bins=bins)[0] + s = np.histogram(omega / (2*np.pi), bins=_make_bins(x))[0] if gb != 0: - _x = np.arange(len(x)) * (x[1]-x[0]) - _x -= 0.5*_x[-1] - if broad == 'l': - apd = 2*gb / (4*_x**2 + gb**2) / np.pi - else: - apd = np.exp(-4*np.log(2) * (_x/gb)**2) * 2 * np.sqrt(np.log(2)/np.pi) / gb + apd = _make_broadening(x, gb, broad) ret_val = np.convolve(s, apd, mode='same') else: ret_val = s - return c * ret_val / simpson(ret_val, x) + return c * ret_val / simpson(y=ret_val, x=x)