Changeset 5354

Timestamp:

Oct 22, 2022 8:11:05 AM (11 months ago)

Author:

vondreele

Message:

remove "magnetic" O atom from possible magnetic ion lists from k-SUBGROUPSMAG

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (1 diff)

trunk/GSASIIphsGUI.py

@@ -3089 +3089 @@
             atMxyz = []
             for ia,atom in enumerate(Atoms):
+                if atom[1] == 'O':       #skip "magnetic" O atoms
+                    continue
                 if ifMag and not len(G2elem.GetMFtable([atom[1],],[2.0,])):
                     continue

trunk/GSASIIpwdGUI.py

@@ -4468 +4468 @@
                     caption='k-SUBGROUPSMAG setup error: Phase loaded?',style=wx.ICON_EXCLAMATION)
             return
-        testAtoms = ['',]+[atom for atom in atoms if len(G2elem.GetMFtable([atom,],[2.0,]))]
+        testAtoms = ['',]+[atom for atom in atoms if (len(G2elem.GetMFtable([atom,],[2.0,])) and atom != 'O')]   #skip "magnetic" O atoms
         Kx = [' ','0','1/2','-1/2','1/3','-1/3','2/3','1']
         Ky = [' ','0','1/2','1/3','2/3','1']