Changeset 3589

Timestamp:

Sep 8, 2018 1:27:00 PM (5 years ago)

Author:

vondreele

Message:

fixes to Bilbao mag symm stuff - now gets nonstd. sp.grp. correct with right site symm rules

Location:

trunk

Files:

• GSASIIlattice.py (modified) (2 diffs)
• GSASIIpwdGUI.py (modified) (4 diffs)
• GSASIIspc.py (modified) (1 diff)

trunk/GSASIIlattice.py

@@ -376 +376 @@
         bns = MSG[0][2]
     spn = SGData['SGSpin']
-        
-    
     if 'ortho' in SGData['SGSys']:
-        transText = G2spc.Trans2Text(nl.inv(Trans))
+#        transText = G2spc.Trans2Text(nl.inv(Trans.T))
+        transText = G2spc.Trans2Text(Trans.T)
         lattSym = ''
         for fld in transText.split(','):
@@ -422 +421 @@
     phase['SGData'] = G2spc.SpcGroup(SpGrp)[1]
     BNSlatt = phase['SGData']['SGLatt']
-    phase['SGData']['SGSpin'] = G2spc.GetSGSpin(phase['SGData'],result[0])
+    if not result[1]:
+        phase['SGData']['SGSpin'] = G2spc.GetSGSpin(phase['SGData'],result[0])
     phase['SGData']['GenSym'],phase['SGData']['GenFlg'],BNSsym = G2spc.GetGenSym(phase['SGData'])
     if result[1]:

trunk/GSASIIpwdGUI.py

@@ -3047 +3047 @@
             controls[4] = 1
             controls[5] = (SGData['SGLatt']+SGData['SGLaue']).replace('-','')
+            if controls[5][1:] == 'm3': controls[5] += 'm'
+            if 'P3' in controls[5] or 'P-3' in controls[5]: controls[5] = 'P6/mmm'
+            if 'R' in controls[5]: controls[5] = 'R3-H'
             controls[6:13] = phase['Cell']
             controls[13] = SGData['SpGrp']
@@ -3080 +3083 @@
         controls[5] = (SGData['SGLatt']+SGData['SGLaue']).replace('-','')
         if controls[5][1:] == 'm3': controls[5] += 'm'
-        if 'P3' in controls[5]: controls[5] = 'P6/mmm'
+        if 'P3' in controls[5] or 'P-3' in controls[5]: controls[5] = 'P6/mmm'
         if 'R' in controls[5]: controls[5] = 'R3-H'
         controls[6:13] = Cell[1:8]
@@ -3111 +3114 @@
         controls[5] = (SGData['SGLatt']+SGData['SGLaue']).replace('-','')
         if controls[5][1:] == 'm3': controls[5] += 'm'
+        if 'P3' in controls[5] or 'P-3' in controls[5]: controls[5] = 'P6/mmm'
         if 'R' in controls[5]: controls[5] = 'R3-H'
         controls[6:13] = Cell[1:8]
@@ -3470 +3474 @@
                 Uvec = np.array(numbs[3::4])
                 Trans = np.array([numbs[:3],numbs[4:7],numbs[8:11]]).T         #Bilbao gives transpose
-                invTrans = nl.inv(Trans)
                 phase = G2lat.makeBilbaoPhase(result[:2],Uvec,Trans)
-                phase['Cell'] = G2lat.TransformCell(controls[6:12],Trans)
-                phase['aType'] = atype
-                for matm in magAtms:    #TODO: this is a shortcut - atoms don't include all possible after transformation
-                    xyz = G2lat.TransformXYZ(matm[3:6]-Uvec,invTrans.T,np.zeros(3))%1.
-                    SytSym,Mul,Nop,dupDir = G2spc.SytSym(xyz,phase['SGData'])
-                    CSI = G2spc.GetCSpqinel(phase['SGData']['SpnFlp'],dupDir)
-                    if any(CSI[0]): phase['Keep'] = True
+
                 RVT = None
                 if keepaxes:
                     RVT = G2lat.FindNonstandard(phase)
-                if RVT is None:
-                    magcells.append(phase)
-                else:
-                    Nresult,NUvec,NTrans = RVT
-                    newphase = G2lat.makeBilbaoPhase(Nresult,NUvec,NTrans)
-                    newphase['Cell'] = G2lat.TransformCell(controls[6:12],NTrans)   
-                    magcells.append(newphase)
+                if RVT is not None:
+                    result,Uvec,Trans = RVT
+                invTrans = nl.inv(Trans)
+                phase = G2lat.makeBilbaoPhase(result,Uvec,Trans)
+                phase['Cell'] = G2lat.TransformCell(controls[6:12],Trans)   
+                phase['aType'] = atype
+                for matm in magAtms:
+                    xyzs = G2spc.GenAtom(matm[3:6],SGData,False,Move=True)
+                    for x in xyzs:
+                        xyz = G2lat.TransformXYZ(x[0]-Uvec,invTrans.T,np.zeros(3))%1.
+                        SytSym,Mul,Nop,dupDir = G2spc.SytSym(xyz,phase['SGData'])
+                        CSI = G2spc.GetCSpqinel(phase['SGData']['SpnFlp'],dupDir)
+                        if any(CSI[0]):     #found one - can quit looking
+                            phase['Keep'] = True
+                            break
+                    if phase['Keep']:   #found one 
+                        break
+                magcells.append(phase)
             magcells[0]['Use'] = True
             SGData = magcells[0]['SGData']

trunk/GSASIIspc.py

@@ -861 +861 @@
             SGData['SGSpin'].append(-1)
     elif '_S' in BNS:
-        SGData['SGSpin'] += [1,1,1,]
+        SGData['SGSpin'][-1] = -1
+        SGData['SGSpin'] += [-1,-1,-1,]
         Tmat *= 2.0
     else:
         return Tmat
     SGData['SGSpin'].append(-1)
-    if 'P' not in BNS:
-        SGData['SGSpin'].append(-1)
     C = SGCen+A
     SGData['SGCen'] = np.vstack((SGCen,C))%1.