Changeset 3795 for trunk/GSASIIspc.py

Timestamp:

Jan 24, 2019 12:14:33 PM (4 years ago)

Author:

vondreele

Message:

fix space group & incommensurate space group displays for mag. incomensurate cases
disable cell refine in Unit Cell List if no peaks
another shot at incommensurate mag. structure factor calc.

File:

• trunk/GSASIIspc.py (modified) (11 diffs)

trunk/GSASIIspc.py

@@ -845 +845 @@
     elif 'R' in SGData['SGLatt']:
         BNSsym = {'R_I':[0,0,.5]}
+        
+    if SGData['SGGray']:
+        for bns in BNSsym:
+            BNSsym[bns].append(0.5)
+            
     return UsymOp,OprFlg,BNSsym
 
@@ -878 +883 @@
         return Tmat
     SGData['SGSpin'].append(-1)
-    C = SGCen+A
+    C = SGCen+A[:3]
     SGData['SGCen'] = np.vstack((SGCen,C))%1.
     return Tmat
@@ -1278 +1283 @@
     sgOp = [M for M,T in SGData['SGOps']]
     oprName = [GetOprPtrName(str(irtx)) for irtx in PackRot(SGData['SGOps'])]
-    if SGData['SGInv'] and not SGData['SGFixed'] and not SGData['SGGray']:
+    if SGData['SGInv'] and not SGData['SGFixed']:
         Nsym *= 2
         sgOp += [-M for M,T in SGData['SGOps']]
@@ -1295 +1300 @@
         GenFlg = SGData.get('GenFlg',[0])
         Ngen = len(SGData['SGGen'])
-    #    print ('GenFlg:',SGData['GenFlg'])
-    #    print ('GenSym:',SGData['GenSym'])
         Nfl = len(GenFlg)
         for ieqv in range(Nsym):
@@ -1302 +1305 @@
                 if SGData['SGGen'][ieqv%Ngen] & GenFlg[iunq]:
                     SpnFlp[ieqv] *= FlpSpn[iunq]
-    #        print ('\nMagSpGrp:',SGData['MagSpGrp'],Ncv)
-    #        print ('FlpSpn:',Nfl,FlpSpn)
         for incv in range(Ncv):
             if incv:
@@ -1314 +1315 @@
     MagMom = SpnFlp*np.array(Ncv*detM)      #duplicate for no. centerings
     SGData['MagMom'] = MagMom
-#        print ('SgOps:',OprNames)
-#        print ('SGGen:',SGData['SGGen'])
-#        print ('SpnFlp:',SpnFlp)
-#        print ('MagMom:',MagMom)
     return OprNames,SpnFlp
     
@@ -1641 +1638 @@
     elif SGData['SGLaue'] in ['3R','3mR']:
         return '(3+1) superlattices not defined for rhombohedral settings - use hexagonal setting',None
-#    if SGData['SGGray'] and SSymbol[-1] == 's':
-#        SSymbol = SSymbol[:-1]
     try:
         modsym,gensym = splitSSsym(SSymbol)
@@ -1663 +1658 @@
     if SGData['SGGray']:
         SSgSpc = SSgSpc.replace('('," 1'(")
-#        SSgSpc += 's'
     SSGData = {'SSpGrp':SSgSpc,'modQ':modQ,'modSymb':modsym,'SSGKl':SSGKl}
     SSCen = np.zeros((len(SGData['SGCen']),4))
     for icen,cen in enumerate(SGData['SGCen']):
         SSCen[icen,0:3] = cen
-    SSCen[0] = np.zeros(4)
     SSGData['SSGCen'] = SSCen
     SSGData['SSGOps'] = []
@@ -1833 +1826 @@
         Mult = len(SSGData['SSGCen'])*len(SSGData['SSGOps'])
     SSsymb = SSGData['SSpGrp']
+    if 'BNSlattsym' in SGData and '_' in SGData['BNSlattsym'][0]:
+        SSsymb = SGData['BNSlattsym'][0]+SSsymb[1:]
     if SGData.get('SGGray',False):
         if SGData.get('SGFixed',False): Mult //= 2
@@ -1874 +1869 @@
         for i,Opr in enumerate(SSGData['SSGOps']):
             IOpr = [-Opr[0],-Opr[1]]
-            SSGTable.append('(%2d) %s'%(i+1,SSMT2text(IOpr)))        
-    if SGData['SGGray']:
-        SSGTable.append("     for 1'")
-        for i,Opr in enumerate(SSGData['SSGOps']):
-            Opr2 = [Opr[0],Opr[1]+np.array([0,0,0,.5])]
-            SSGTable.append('(%2d) %s'%(i+1,SSMT2text(Opr2)))
+            SSGTable.append('(%2d) %s'%(i+1+len(SSGData['SSGOps']),SSMT2text(IOpr)))        
     return SSGText,SSGTable
     
@@ -3542 +3532 @@
     iAx = abs(Ax[0])
     nA = iAx%100-1
-    nC = len(SGOps)*(iAx//100)
+    if SGData['SGInv'] and not SGData['SGFixed']:
+        nC = 2*len(SGOps)*(iAx//100)
+    else:
+        nC = len(SGOps)*(iAx//100)
     NA = nA
     if Ax[0] < 0: