Changeset 3593 for trunk/GSASIIpwdGUI.py

Timestamp:

Sep 12, 2018 10:40:37 AM (5 years ago)

Author:

vondreele

Message:

modify the Bilbao dialog; change kx, ky & kz to be ComboBox? of possibilities
new option to require all atoms to have moment
change labels, etc. for clarity

File:

• trunk/GSASIIpwdGUI.py (modified) (4 diffs)

trunk/GSASIIpwdGUI.py

@@ -3442 +3442 @@
         kvec = ['0','0','0']
         dlg = G2G.MultiDataDialog(G2frame,title='k-SUBGROUPSMAG options',
-            prompts=[' kx as fr.',' ky as fr.',' kz as fr.',' Use whole star',' Landau transition',' Give intermediate cells','preserve axes','test for mag. atoms'],
-            values=kvec+[False,False,False,True,''],
-            limits=[['0','1/2','1/3','1/4'],['0','1/2','1/3','1/4'],['0','1/2','1/3','1/4','3/2'],[True,False],[True,False],[True,False],[True,False],testAtoms],
-            formats=['str','str','str','bool','bool','bool','bool','choice'])
+            prompts=[' kx as fr.',' ky as fr.',' kz as fr.',' Use whole star',' Landau transition',' Give intermediate cells','preserve axes','test for mag. atoms','all have moment'],
+            values=kvec+[False,False,False,True,'',False],
+            limits=[['0','1/2','-1/2','1/3','-1/3','2/3','1'],['0','1/2','1/3','2/3','1'],['0','1/2','3/2','1/3','2/3','1'],[True,False],[True,False],[True,False],[True,False],testAtoms,[True,False]],
+            formats=['choice','choice','choice','bool','bool','bool','bool','choice','bool'])
         if dlg.ShowModal() == wx.ID_OK:
             magcells = []
@@ -3455 +3455 @@
             keepaxes = newVals[6]
             atype = newVals[7]
+            allmom = newVals[8]
             magAtms = [atom for atom in controls[14] if atom[1] == atype]
             wx.BeginBusyCursor()
@@ -3485 +3486 @@
                 phase['Cell'] = G2lat.TransformCell(controls[6:12],Trans)   
                 phase['aType'] = atype
+                found = False
                 for matm in magAtms:
                     xyzs = G2spc.GenAtom(matm[3:6],SGData,False,Move=True)
@@ -3493 +3495 @@
                         if any(CSI[0]):     #found one - can quit looking
                             phase['Keep'] = True
-                            break
-                    if phase['Keep']:   #found one 
+                        if allmom:
+                            if not any(CSI[0]):
+                                phase['Keep'] = False
+                                found = True
+                                break
+                    if found:   #found one 
                         break
                 magcells.append(phase)