wide-line spectra handle missing x values better (#303 )

see issue #302 Co-authored-by: Dominik Demuth <dominik.demuth@physik.tu-darmstadt.de> Reviewed-on: IPKM/nmreval#303
dev (#297 )
2024-12-09 13:45:07 +00:00 · 2024-11-14 17:20:31 +00:00
10 changed files with 526 additions and 370 deletions
--- 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", "<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.custom_button.setText(_translate("ascii_reader", "Custom value"))
        self.label_8.setText(_translate("ascii_reader", "Filename"))
--- 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"))
--- 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()
+
--- 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])
--- 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):
@ -791,16 +793,27 @@ 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():
--- 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.

--- 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
--- 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)
--- a/src/resources/_ui/asciidialog.ui
+++ b/src/resources/_ui/asciidialog.ui
@ -336,7 +336,7 @@
            </sizepolicy>
           </property>
           <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>
          </widget>
         </item>
--- a/src/resources/_ui/ptstab.ui
+++ b/src/resources/_ui/ptstab.ui
@ -6,27 +6,25 @@
   <rect>
    <x>0</x>
    <y>0</y>
-    <width>316</width>
-    <height>747</height>
+    <width>417</width>
+    <height>746</height>
   </rect>
  </property>
  <property name="windowTitle">
   <string>Form</string>
  </property>
-  <layout class="QVBoxLayout" name="verticalLayout">
-   <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>
+  <layout class="QGridLayout" name="gridLayout">
+   <item row="0" column="0" colspan="2">
+    <widget class="QLabel" name="label_2">
+     <property name="text">
+      <string>Selected points and regions</string>
+     </property>
+     <property name="buddy">
+      <cstring>peaktable</cstring>
+     </property>
+    </widget>
+   </item>
+   <item row="1" column="0" colspan="2">
    <widget class="QListWidget" name="peaktable">
     <property name="toolTip">
      <string>Edit by entering new value: 
@ -39,235 +37,268 @@ Changing between regions and points is NOT possible</string>
     </property>
    </widget>
   </item>
-   <item>
-    <widget class="QGroupBox" name="groupBox">
-     <property name="title">
-      <string>Average (drop-down used for pts and regions)</string>
+   <item row="3" column="0">
+    <widget class="QCheckBox" name="special_checkbox">
+     <property name="text">
+      <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>
-       </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>
   </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">
+   <item row="3" column="1">
+    <widget class="QComboBox" name="special_comboBox">
+     <property name="enabled">
      <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">
-        <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 name="toolTip">
+      <string>Automatic selection of respective points</string>
     </property>
     <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">
-        <string>Apply</string>
-       </property>
-       <property name="icon">
-        <iconset theme="dialog-ok">
-         <normaloff>.</normaloff>.</iconset>
+        <string>x</string>
       </property>
      </widget>
     </item>
     <item>
-      <widget class="QPushButton" name="deleteButton">
+      <widget class="QCheckBox" name="ybutton">
       <property name="text">
-        <string>Delete selected</string>
+        <string>y</string>
       </property>
-       <property name="icon">
-        <iconset theme="dialog-cancel">
-         <normaloff>.</normaloff>.</iconset>
+       <property name="checked">
+        <bool>true</bool>
       </property>
      </widget>
     </item>
    </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">
+     <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>
 </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/>
 <connections/>
 </ui>
Author	SHA1	Message	Date
Dominik Demuth	41353b9a54	wide-line spectra handle missing x values better (#303 ) All checks were successful Build AppImage / Explore-Gitea-Actions (push) Successful in 2m37s Details see issue #302 Co-authored-by: Dominik Demuth <dominik.demuth@physik.tu-darmstadt.de> Reviewed-on: IPKM/nmreval#303	2024-12-09 13:45:07 +00:00
Dominik Demuth	90084e3481	dev (#297 ) All checks were successful Build AppImage / Explore-Gitea-Actions (push) Successful in 2m35s Details this time it will not break! Co-authored-by: Dominik Demuth <dominik.demuth@physik.tu-darmstadt.de> Reviewed-on: IPKM/nmreval#297	2024-11-14 17:20:31 +00:00