added f-omega option to log-fourier transform; closes #134

src/gui_qt/_py/integratederive_dialog.py

@@ -1,10 +1,11 @@
 # -*- coding: utf-8 -*-
 
-# Form implementation generated from reading ui file 'resources/_ui/integratederive_dialog.ui'
+# Form implementation generated from reading ui file 'src/resources/_ui/integratederive_dialog.ui'
 #
-# Created by: PyQt5 UI code generator 5.12.3
+# Created by: PyQt5 UI code generator 5.15.9
 #
-# WARNING! All changes made in this file will be lost!
+# WARNING: Any manual changes made to this file will be lost when pyuic5 is
+# run again.  Do not edit this file unless you know what you are doing.
 
 
 from PyQt5 import QtCore, QtGui, QtWidgets
@@ -13,7 +14,7 @@ from PyQt5 import QtCore, QtGui, QtWidgets
 class Ui_Dialog(object):
     def setupUi(self, Dialog):
         Dialog.setObjectName("Dialog")
-        Dialog.resize(400, 308)
+        Dialog.resize(400, 375)
         self.verticalLayout = QtWidgets.QVBoxLayout(Dialog)
         self.verticalLayout.setObjectName("verticalLayout")
         self.listWidget = QtWidgets.QListWidget(Dialog)
@@ -49,6 +50,9 @@ class Ui_Dialog(object):
         self.log_checkbox = QtWidgets.QCheckBox(Dialog)
         self.log_checkbox.setObjectName("log_checkbox")
         self.verticalLayout.addWidget(self.log_checkbox)
+        self.freq_box = QtWidgets.QCheckBox(Dialog)
+        self.freq_box.setObjectName("freq_box")
+        self.verticalLayout.addWidget(self.freq_box)
         self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
         self.horizontalLayout_2.setContentsMargins(-1, 0, -1, -1)
         self.horizontalLayout_2.setSpacing(3)
@@ -67,8 +71,8 @@ class Ui_Dialog(object):
         self.verticalLayout.addWidget(self.buttonBox)
 
         self.retranslateUi(Dialog)
-        self.buttonBox.accepted.connect(Dialog.accept)
+        self.buttonBox.accepted.connect(Dialog.accept) # type: ignore
-        self.buttonBox.rejected.connect(Dialog.reject)
+        self.buttonBox.rejected.connect(Dialog.reject) # type: ignore
         QtCore.QMetaObject.connectSlotsByName(Dialog)
 
     def retranslateUi(self, Dialog):
@@ -80,4 +84,5 @@ class Ui_Dialog(object):
         self.ft_comboBox.setItemText(1, _translate("Dialog", "Imag"))
         self.ft_comboBox.setItemText(2, _translate("Dialog", "Complex"))
         self.log_checkbox.setText(_translate("Dialog", "use logarithmic x axis"))
+        self.freq_box.setText(_translate("Dialog", "return x axis as f, not omega"))
         self.newgraph_checkbox.setText(_translate("Dialog", "New graph"))

src/gui_qt/main/management.py

@@ -1139,13 +1139,14 @@ class UpperManagement(QtCore.QObject):
     def logft(self, **kwargs):
         new_sets = []
         ft_mode = kwargs['ft_mode']
+        return_f = kwargs['return_f']
 
         for set_id in kwargs['sets']:
             data_i = self.data[set_id]
             if ft_mode in ['cos', 'sin']:
-                new_data = Points(*logft(data_i.x, data_i.y, mode=ft_mode))
+                new_data = Points(*logft(data_i.x, data_i.y, mode=ft_mode, return_f=return_f))
             else:
-                new_data = Signal(*logft(data_i.x, data_i.y, mode=ft_mode))
+                new_data = Signal(*logft(data_i.x, data_i.y, mode=ft_mode, return_f=return_f))
 
             new_sets.append(self.add(new_data, color=data_i['color'], symbol=data_i['symbol'], line=data_i['line']))
             self.data[new_sets[-1]].update(data_i.data.meta)

src/gui_qt/math/integrate_derive.py

@@ -16,16 +16,19 @@ class QDeriveIntegrate(QtWidgets.QDialog, Ui_Dialog):
             self.start_lineedit.setValidator(QtGui.QDoubleValidator())
             self.stop_lineedit.setValidator(QtGui.QDoubleValidator())
             self.ft_comboBox.hide()
+            self.freq_box.hide()
 
         elif self.mode == 'd':
             self.setWindowTitle('Differentiation dialog')
             self.widget.hide()
             self.ft_comboBox.hide()
+            self.freq_box.hide()
 
         elif self.mode == 'l':
             self.setWindowTitle('Logarithmic FT dialog')
             self.log_checkbox.hide()
             self.widget.hide()
+            self.freq_box.show()
 
         else:
             raise ValueError(f'Unknown mode {mode}, use "d", "i", or "l".')
@@ -54,8 +57,10 @@ class QDeriveIntegrate(QtWidgets.QDialog, Ui_Dialog):
         self.stop_lineedit.setEnabled(full_range != QtCore.Qt.Checked)
 
     def get_options(self):
-        opts = {'graph': '' if self.newgraph_checkbox.isChecked() else self.graph_combobox.currentData(),
+        opts = {
-                'mode': self.mode, 'sets': []}
+            'graph': '' if self.newgraph_checkbox.isChecked() else self.graph_combobox.currentData(),
+            'mode': self.mode, 'sets': []
+        }
 
         if self.mode == 'i':
             start = None
@@ -75,6 +80,7 @@ class QDeriveIntegrate(QtWidgets.QDialog, Ui_Dialog):
 
         if self.mode == 'l':
             opts['ft_mode'] = ['cos', 'sin', 'complex'][self.ft_comboBox.currentIndex()]
+            opts['return_f'] = self.freq_box.isChecked()
         else:
             opts['log'] = self.log_checkbox.isChecked()
 

src/nmreval/math/logfourier.py

@@ -27,10 +27,13 @@ More details can be found in [Blo]
 """
 
 
-def logft_cos(x, y, new_x=None):
+def logft_cos(
-    n = x.size
+        x: np.ndarray,
-    if new_x is None:
+        y: np.ndarray,
-        new_x = 2*np.pi * np.geomspace(1/np.max(x), 1/np.min(x), num=n)
+        new_x: np.ndarray = None,
+        return_f: bool = True,
+):
+    n, new_x, divide_by = _prepare_calculation(x, new_x, return_f)
 
     dydx = np.diff(y) / np.diff(x)
 
@@ -48,13 +51,16 @@ def logft_cos(x, y, new_x=None):
 
     ret_val /= new_x**2
 
-    return new_x, ret_val
+    return new_x/divide_by, ret_val
 
 
-def logft_sin(x, y, new_x=None):
+def logft_sin(
-    n = x.size
+        x: np.ndarray,
-    if new_x is None:
+        y: np.ndarray,
-        new_x = 2*np.pi * np.geomspace(1/np.max(x), 1/np.min(x), num=n)
+        new_x: np.ndarray = None,
+        return_f: bool = True,
+):
+    n, new_x, divide_by = _prepare_calculation(x, new_x, return_f)
 
     dydx = np.diff(y) / np.diff(x)
 
@@ -73,13 +79,20 @@ def logft_sin(x, y, new_x=None):
     ret_val /= new_x**2
     ret_val += y[0] / new_x
 
-    return new_x, ret_val
+    return new_x/divide_by, ret_val
 
 
-def logft_cmplx(x, y, new_x=None, backward: bool = False):
+def logft_cmplx(
-    n = x.size
+        x: np.ndarray,
-    if new_x is None:
+        y: np.ndarray,
-        new_x = 2 * np.pi * np.geomspace(1/np.max(x), 1/np.min(x), num=n)
+        new_x: np.ndarray = None,
+        backward: bool = False,
+        return_f: bool = True,
+):
+    if backward:
+        return_f = False
+
+    n, new_x, divide_by = _prepare_calculation(x, new_x, return_f)
 
     dydx = np.diff(y) / np.diff(x)
 
@@ -98,16 +111,22 @@ def logft_cmplx(x, y, new_x=None, backward: bool = False):
     ret_val /= new_x**2
     ret_val += sign * 1j*y[0]/new_x
 
-    return new_x, ret_val
+    return new_x/divide_by, ret_val
 
 
-def logft(x, y, new_x=None, mode='cos'):
+def logft(
+        x: np.ndarray,
+        y: np.ndarray,
+        new_x: np.ndarray = None,
+        mode: str = 'cos',
+        return_f: bool = True,
+):
     if mode not in ['cos', 'sin', 'complex']:
         raise ValueError(f'Unknown mode {mode}, use "cos", "sin", "complex".')
 
     ft_func = {'cos': logft_cos, 'sin': logft_sin, 'complex': logft_cmplx}[mode]
 
-    return ft_func(x, y, new_x=new_x)
+    return ft_func(x, y, new_x=new_x, return_f=return_f)
 
 
 def logift(x, y, new_x=None, mode='cos'):
@@ -120,3 +139,15 @@ def logift(x, y, new_x=None, mode='cos'):
         return logft_cos(x, y, new_x=new_x)
     else:
         return logft_sin(x, y, new_x=new_x)
+
+
+def _prepare_calculation(x: np.ndarray, new_x: np.ndarray | None, return_f: bool):
+    divide_by = 1.
+    n = x.size
+    if new_x is None:
+        if return_f:
+            divide_by = 2*np.pi
+        new_x = 2 * np.pi * np.geomspace(1 / np.max(x), 1 / np.min(x), num=n)
+
+    return n, new_x, divide_by
+

src/resources/_ui/integratederive_dialog.ui

@@ -7,7 +7,7 @@
     <x>0</x>
     <y>0</y>
     <width>400</width>
-    <height>308</height>
+    <height>375</height>
    </rect>
   </property>
   <property name="windowTitle">
@@ -92,6 +92,13 @@
      </property>
     </widget>
    </item>
+   <item>
+    <widget class="QCheckBox" name="freq_box">
+     <property name="text">
+      <string>return x axis as f, not omega</string>
+     </property>
+    </widget>
+   </item>
    <item>
     <layout class="QHBoxLayout" name="horizontalLayout_2">
      <property name="spacing">