Changeset 3596

Timestamp:

Sep 13, 2018 12:24:59 PM (5 years ago)

Author:

vondreele

Message:

fix OnTransform? for magnetic phases to give correct atom sites/symmetry

Location:

trunk

Files:

• GSASIIlattice.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (3 diffs)

trunk/GSASIIlattice.py

@@ -356 +356 @@
     abc = np.eye(3)
     cba = np.rot90(np.eye(3))
-    cba[0,2] *= -1      #makes -cba
+    cba[1,1] *= -1      #makes -cba
     Mats = {'abc':abc,'cab':np.roll(abc,1,1),'bca':np.roll(abc,2,1),
             'acb':np.roll(cba,1,1),'bac':np.roll(cba,2,1),'cba':cba}        #ok

trunk/GSASIIphsGUI.py

@@ -2381 +2381 @@
                 if dlg.ShowModal() == wx.ID_OK:
                     newPhase,Trans,Uvec,Vvec,ifMag,ifConstr,Common = dlg.GetSelection()
-                    newPhase['ranId'] = ran.randint(0,sys.maxsize),
+                    newPhase['ranId'] = ran.randint(0,sys.maxsize)
+                    SGData = newPhase['General']['SGData']
                     if ifMag:
-                        BNSlatt = newPhase['General']['SGData']['BNSlattsym'][0]
+                        BNSlatt = SGData['BNSlattsym'][0]
+                        
+                    if not '_' in BNSlatt:
+                        SGData['SGSpin'] = G2spc.GetSGSpin(SGData,SGData['MagSpGrp'])
+                    SGData['GenSym'],SGData['GenFlg'],BNSsym = G2spc.GetGenSym(SGData)
+                    if '_' in BNSlatt:
+                        SGData['BNSlattsym'] = [BNSlatt,BNSsym[BNSlatt]]
+                        G2spc.ApplyBNSlatt(SGData,SGData['BNSlattsym'])
+                    SGData['SpnFlp'] = G2spc.GenMagOps(SGData)[1]
+                    SGData['MagSpGrp'] = G2spc.MagSGSym(SGData)
+                        
+                        
+                        
                 else:
                     return
@@ -2402 +2415 @@
             else:
                 phaseName = newPhase['General']['Name']
-                newPhase,atCodes = G2lat.TransformPhase(data,newPhase,Trans.T,Uvec,Vvec,ifMag)
+                
+                
+                newPhase,atCodes = G2lat.TransformPhase(data,newPhase,Trans,Uvec,Vvec,ifMag)
                 detTrans = np.abs(nl.det(Trans))
                 generalData = newPhase['General']
@@ -2410 +2425 @@
                 if ifMag:
                     atMxyz = []                    
-                    G2spc.ApplyBNSlatt(SGData,SGData['BNSlattsym'])
-                    SGData['GenSym'],SGData['GenFlg'],BNSsym = G2spc.GetGenSym(SGData)
-                    SGData['OprNames'],SGData['SpnFlp'] = G2spc.GenMagOps(SGData)
-                    SGData['MagSpGrp'] = G2spc.MagSGSym(SGData)
                     for atom in Atoms:
                         SytSym,Mul,Nop,dupDir = G2spc.SytSym(atom[3:6],SGData)