generalize binning

src/gui_qt/data/container.py

@@ -480,9 +480,9 @@ class ExperimentContainer(QtCore.QObject):
 
         return new_data
 
-    def binning(self, digits: int):
+    def binning(self, digits: float):
         new_data = self.copy(full=True)
-        new_data.data = self._data.binning(decimals=digits)
+        new_data.data = self._data.binning(value=digits)
 
         return new_data
 

src/gui_qt/dsc/glass_dialog.py

@@ -67,9 +67,9 @@ class TgCalculator(QtWidgets.QDialog, Ui_Dialog):
                 self.dsc_plot.removeItem(val)
                 self.graphicsView_2.removeItem(val)
 
-        for plt in self._hodge.values():
+        for key, plt in self._hodge.items():
             plt[0].setData(x=[], y=[])
-            plt[1] = None
+            self._hodge[key] = (plt[0], None)
 
         self._dsc = {}
         self._plots = {}

src/gui_qt/main/mainwindow.py

@@ -702,7 +702,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
         dialog = BinningWindow(self)
         res = dialog.exec()
         if res:
-            digits = dialog.spinbox.value()
+            digits = float(dialog.spinbox.text())
             self.management.binning(digits)
 
     @QtCore.pyqtSlot(name='on_actionDerivation_triggered')

src/gui_qt/main/management.py

@@ -766,7 +766,7 @@ class UpperManagement(QtCore.QObject):
 
         self.newData.emit(new_key, dest_graph)
 
-    def binning(self, digits: int):
+    def binning(self, digits: float):
         _active = self.graphs[self.current_graph].active
         new_data = []
         for sid in _active:

src/gui_qt/math/binning.py

@@ -1,4 +1,4 @@
-from ..Qt import QtWidgets
+from ..Qt import QtWidgets, QtGui
 
 
 class BinningWindow(QtWidgets.QDialog):
@@ -8,9 +8,9 @@ class BinningWindow(QtWidgets.QDialog):
         layout = QtWidgets.QFormLayout()
 
         self.label = QtWidgets.QLabel('Digits (negative values position left of decimal point)')
-        self.spinbox = QtWidgets.QSpinBox()
-        self.spinbox.setMinimum(-10)
-        self.spinbox.setMaximum(10)
+        self.spinbox = QtWidgets.QLineEdit()
+        self.spinbox.setValidator(QtGui.QDoubleValidator())
+        self.spinbox.setText('1')
         layout.addRow(self.label, self.spinbox)
 
         self.dialogbox = QtWidgets.QDialogButtonBox(QtWidgets.QDialogButtonBox.Ok | QtWidgets.QDialogButtonBox.Cancel)

src/nmreval/data/points.py

@@ -1,6 +1,7 @@
 from __future__ import annotations
 
 import copy
+from math import log10
 from numbers import Number, Real
 from pathlib import Path
 from typing import Any, TypeVar
@@ -541,16 +542,19 @@ class Points:
 
         return self
 
-    def binning(self, decimals=2):
+    def binning(self, value: float):
+        if value <= 0:
+            raise ValueError('value must be a positive number')
+
         copy = self.copy()
 
-        upper_lim = np.round(self.x[-1], decimals=decimals)
-        lower_lim = np.round(self.x[0], decimals=decimals)
+        upper_lim = (self.x[-1]//value + 1) * value
+        lower_lim = (self.x[0]//value) * value
 
-        tens = 10**decimals
-        offset = 0.5 / tens
+        offset = value / 2
+
+        xbins = np.linspace(lower_lim - offset, upper_lim + offset, num=int((upper_lim-lower_lim)/value + 2))
 
-        xbins = np.linspace(lower_lim - offset, upper_lim + offset, num=int(tens * (upper_lim-lower_lim)+2))
         n, _ = np.histogram(copy.x, bins=xbins)
         sum_y, _ = np.histogram(copy.x, bins=xbins, weights=copy.y)
         sum_yerr_2, _ = np.histogram(copy.x, bins=xbins, weights=copy.y_err**2)