[XRF] Allow to fit M subshells separately

.github/workflows/ci.yml

@@ -26,29 +26,29 @@ jobs:
         include:
           - name-suffix: "(Minimum Versions)"
             os: ubuntu-latest
-            python-version: 3.7
-            BUILD_COMMAND: sdist
+            python-version: 3.9
+            BUILD_COMMAND: --sdist
             QT_BINDING: PyQt5==5.14.1
             XVFB_RUN: xvfb-run -a
 
-          - name-suffix: "PySide6 bdist_wheel"
+          - name-suffix: "PySide6 wheel"
             os: ubuntu-latest
             python-version: "3.10"
-            BUILD_COMMAND: bdist_wheel
+            BUILD_COMMAND: --wheel
             QT_BINDING: PySide6
             XVFB_RUN: xvfb-run -a
 
-          - name-suffix: "PyQt5 bdist_wheel"
+          - name-suffix: "PyQt5 wheel"
             os: ubuntu-latest
             python-version: "3.10"
-            BUILD_COMMAND: bdist_wheel
+            BUILD_COMMAND: --wheel
             QT_BINDING: PyQt5
             XVFB_RUN: xvfb-run -a
 
-          - name-suffix: "PyQt6 bdist_wheel"
+          - name-suffix: "PyQt6 wheel"
             os: macos-latest
             python-version: 3.11
-            BUILD_COMMAND: bdist_wheel
+            BUILD_COMMAND: --wheel
             QT_BINDING: PyQt6
             XVFB_RUN: ""
 
@@ -111,6 +111,7 @@ jobs:
         run: |
           pip install --upgrade wheel
           pip install --upgrade numpy
+          pip install --upgrade build
           # put cython
           pip install cython
 
@@ -126,12 +127,12 @@ jobs:
 
       - name: Generate source package or wheel
         run: |
-          python setup.py ${{ matrix.BUILD_COMMAND }}
+          python -m build ${{ matrix.BUILD_COMMAND }}
           ls dist
 
       - name: Install from source package
         run: |
-          for filename in dist/PyMca5*.*; do
+          for filename in dist/*ca5-5.*; do
             echo "\nInstall $filename"
             pip install --pre $filename
           done

changelog.txt

@@ -1,6 +1,8 @@
 VERSION 5.9.3
 -------------
 
+- XRF. Allow to fit M subshells
+
 - Compatibility with numpy 2.0
 
 - GUI. Compatibility with matplotlib 3.9.0

src/PyMca5/PyMcaGui/physics/xrf/FitPeakSelect.py

@@ -2,7 +2,7 @@
 #
 # The PyMca X-Ray Fluorescence Toolkit
 #
-# Copyright (c) 2004-2023 European Synchrotron Radiation Facility
+# Copyright (c) 2004-2025 European Synchrotron Radiation Facility
 #
 # This file is part of the PyMca X-ray Fluorescence Toolkit developed at
 # the ESRF.
@@ -119,7 +119,7 @@ class PeakButtonList(qt.QWidget):
     # emitted object is a list
     sigSelectionChanged = qt.pyqtSignal(object)
     def __init__(self, parent=None, name="PeakButtonList",
-                 peaklist=['K','Ka','Kb','L','L1','L2','L3','M'],
+                 peaklist=['K','Ka','Kb','L','L1','L2','L3','M', 'M1', 'M2', 'M3', 'M4', 'M5'],
                  fl=0):
         qt.QWidget.__init__(self,parent)
         self.peaklist = peaklist
@@ -228,7 +228,7 @@ def __init__(self, parent=None, name="FitPeakSelect", peakdict = {}, energyTable
         line.setFrameShadow(qt.QFrame.Sunken)
 
         self.peaks = PeakButtonList(self)
-        self.peaks.setDisabled(['K','Ka','Kb','L','L1','L2','L3','M'])
+        self.peaks.setDisabled(['K','Ka','Kb','L','L1','L2','L3','M', 'M1', 'M2', 'M3', 'M4', 'M5'])
 
         self.energyTable.sigEnergyTableSignal.connect(self._energyTableAction)
         self.table.sigElementClicked.connect(self.elementClicked)
@@ -328,19 +328,19 @@ def setPeaksDisabled(self,symbol):
         elif z > 17:
             #self.peaks.setDisabled(['Ka','Kb','M'])
             #disabled = ['Ka','Kb','M']
-            disabled = ['M']
+            disabled = ['M', 'M1', 'M2', 'M3', 'M4', 'M5']
         elif z > 2:
             #self.peaks.setDisabled(['Ka','Kb','L','L1','L2','L3','M'])
             #disabled = ['Ka','Kb','L','L1','L2','L3','M']
-            disabled = ['L','L1','L2','L3','M']
+            disabled = ['L','L1','L2','L3','M', 'M1', 'M2', 'M3', 'M4', 'M5']
         else:
             #self.peaks.setDisabled(['K','Ka','Kb','L','L1','L2','L3','M'])
             #disabled = ['Ka','Kb','L','L1','L2','L3','M']
-            disabled = ['Ka', 'Kb','L','L1','L2','L3','M']
+            disabled = ['Ka', 'Kb','L','L1','L2','L3','M', 'M1', 'M2', 'M3', 'M4', 'M5']
 
         ele = symbol
         if self.energyValue is not None:
-            for peak in ['K', 'Ka', 'Kb', 'L','L1','L2','L3','M']:
+            for peak in ['K', 'Ka', 'Kb', 'L','L1','L2','L3','M', 'M1', 'M2', 'M3', 'M4', 'M5']:
                 if peak not in disabled:
                     if peak == 'L':
                         if Elements.Element[ele]['binding']['L3'] > self.energyValue:

src/PyMca5/PyMcaPhysics/xrf/Elements.py

@@ -2,7 +2,7 @@
 #
 # The PyMca X-Ray Fluorescence Toolkit
 #
-# Copyright (c) 2004-2023 European Synchrotron Radiation Facility
+# Copyright (c) 2004-2025 European Synchrotron Radiation Facility
 #
 # This file is part of the PyMca X-ray Fluorescence Toolkit developed at
 # the ESRF.
@@ -189,16 +189,28 @@
                            LShell.ElementL1ShellTransitions,
                            LShell.ElementL2ShellTransitions,
                            LShell.ElementL3ShellTransitions,
-                           MShell.ElementMShellTransitions]
+                           MShell.ElementMShellTransitions,
+                           MShell.ElementM1ShellTransitions,
+                           MShell.ElementM2ShellTransitions,
+                           MShell.ElementM3ShellTransitions,
+                           MShell.ElementM4ShellTransitions,
+                           MShell.ElementM5ShellTransitions]
 ElementShellRates = [KShell.ElementKShellRates,
                      KShell.ElementKAlphaRates,
                      KShell.ElementKBetaRates,
                      LShell.ElementLShellRates,
                      LShell.ElementL1ShellRates,
                      LShell.ElementL2ShellRates,
-                     LShell.ElementL3ShellRates,MShell.ElementMShellRates]
+                     LShell.ElementL3ShellRates,
+                     MShell.ElementMShellRates,
+                     MShell.ElementM1ShellRates,
+                     MShell.ElementM2ShellRates,
+                     MShell.ElementM3ShellRates,
+                     MShell.ElementM4ShellRates,
+                     MShell.ElementM5ShellRates]
 
-ElementXrays      = ['K xrays', 'Ka xrays', 'Kb xrays', 'L xrays','L1 xrays','L2 xrays','L3 xrays','M xrays']
+ElementXrays      = ['K xrays', 'Ka xrays', 'Kb xrays', 'L xrays','L1 xrays','L2 xrays','L3 xrays','M xrays',
+                     'M1 xrays', 'M2 xrays', 'M3 xrays', 'M4 xrays', 'M5 xrays']
 
 def getsymbol(z):
     if (z > 0) and (z<=len(ElementList)):
@@ -2900,7 +2912,7 @@ def _updateElementDict(symbol, dict, energy=None, minenergy=MINENERGY, minrate=0
     if 'rays' in dict:
         for rays in dict['rays']:
             for transition in dict[rays]:
-                #print "transition deleted = ",transition
+                #print("transition deleted = ",transition)
                 del dict[transition]
             #print "rays deleted = ",rays
             del dict[rays]
@@ -2909,9 +2921,9 @@ def _updateElementDict(symbol, dict, energy=None, minenergy=MINENERGY, minrate=0
     z = getz(ele)
     for n in range(len(ElementXrays)):
         rays = ElementXrays[n]
-        if   (rays == 'L xrays'):
+        if rays == 'L xrays':
             shellrates = getElementLShellRates(ele,energy=energy,photoweights=photoweights)
-        elif (rays == 'M xrays'):
+        elif rays == 'M xrays':
             shellrates = getElementMShellRates(ele,energy=energy,photoweights=photoweights)
         else:
             shellrates = ElementShellRates[n][z-1]

src/PyMca5/PyMcaPhysics/xrf/MShell.py

@@ -2,7 +2,7 @@
 #
 # The PyMca X-Ray Fluorescence Toolkit
 #
-# Copyright (c) 2004-2016 European Synchrotron Radiation Facility
+# Copyright (c) 2004-2025 European Synchrotron Radiation Facility
 #
 # This file is part of the PyMca X-ray Fluorescence Toolkit developed at
 # the ESRF by the Software group.
@@ -289,6 +289,10 @@ def getweights(ele,excitedshells=None):
                            ElementM3ShellTransitions[2:] +  \
                            ElementM4ShellTransitions[2:] +  \
                            ElementM5ShellTransitions[2:]
+
+for i in range(len(ElementMShellTransitions)):
+    ElementMShellTransitions[i]+="*"
+
 nele = len(ElementM1ShellRates)
 elements = range(1,nele+1)
 weights = []