Changeset 3308

Timestamp:

Mar 5, 2018 3:31:19 PM (6 years ago)

Author:

vondreele

Message:

more fixes for mag site symmetry constraints

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIspc.py (modified) (7 diffs)

trunk/GSASIIphsGUI.py

@@ -120 +120 @@
                 except IndexError:
                     print(self.spins,j,ic,lentable,self.names[j])
+                    item += ',+1'
                 M,T,S = G2spc.MagText2MTS(item.split(')')[1].replace(' ',''),CIF=False)
                 T = (T+Cent)%1.

trunk/GSASIIspc.py

@@ -207 +207 @@
         if SGData['SGPtGrp'] in ['1','3','23',]:
             SGData['SGSpin'] = lattSpin+[1,]
-        elif SGData['SGPtGrp'] in ['-1','2','m','4','-4','-3','312','321','3m1','31m','6','-6','432','-43m','m3']:
+        elif SGData['SGPtGrp'] in ['-1','2','m','4','-4','-3','312','321','3m1','31m','6','-6','432','-43m']:
             SGData['SGSpin'] = lattSpin+[1,1,]
         elif SGData['SGPtGrp'] in ['2/m','4/m','422','4mm','-42m','-4m2','-3m1','-31m',
-            '6/m','622','6mm','-6m2','-62m','m-3m']:
+            '6/m','622','6mm','-6m2','-62m','m3','m-3m']:
             SGData['SGSpin'] = lattSpin+[1,1,1,]
         else: #'222'-'mmm','4/mmm','6/mmm'
@@ -790 +790 @@
     elif '(I)' in BNS:
         Tmat *= 2.0
+        SGData['SGSpin'][-1] = -1
         if 'R' in BNS:
             SGData['SGSpin'][-1] = -1
@@ -1053 +1054 @@
     "From magnetic space group cif text returns matrix/translation + spin flip"
     XYZ = {'x':[1,0,0],'+x':[1,0,0],'-x':[-1,0,0],'y':[0,1,0],'+y':[0,1,0],'-y':[0,-1,0],
-           'z':[0,0,1],'+z':[0,0,1],'-z':[0,0,-1],'x-y':[1,-1,0],'-x+y':[-1,1,0],}
+           'z':[0,0,1],'+z':[0,0,1],'-z':[0,0,-1],'x-y':[1,-1,0],'-x+y':[-1,1,0],'y-x':[-1,1,0]}
     ops = mcifOpr.split(",")
     M = []
@@ -1121 +1122 @@
     SpnFlp = np.ones(Nsym,dtype=np.int)
     GenFlg = SGData.get('GenFlg',[0])
+#    print ('GenFlg:',SGData['GenFlg'])
+#    print ('GenSym:',SGData['GenSym'])
     Nfl = len(GenFlg)
-    if Nfl>1:
-        for ieqv in range(Nsym):
-            for iunq in range(Nfl):
-                if SGData['SGGen'][ieqv] & GenFlg[iunq]:
-                    SpnFlp[ieqv] *= FlpSpn[iunq]
+    for ieqv in range(Nsym):
+        for iunq in range(Nfl):
+            if SGData['SGGen'][ieqv] & GenFlg[iunq]:
+                SpnFlp[ieqv] *= FlpSpn[iunq]
 #        print ('\nMagSpGrp:',SGData['MagSpGrp'],Ncv)
-#        print ('GenFlg:',SGData['GenFlg'])
-#        print ('GenSym:',SGData['GenSym'])
 #        print ('FlpSpn:',Nfl,FlpSpn)
-        detM = [nl.det(M) for M in sgOp]
-        for incv in range(Ncv):
-            if incv:
-                try:
-                    SpnFlp = np.concatenate((SpnFlp,SpnFlp[:Nsym]*FlpSpn[Nfl+incv-1]))
-                except IndexError:
-                    FlpSpn = [1,]+FlpSpn
-                    SpnFlp = np.concatenate((SpnFlp,SpnFlp[:Nsym]*FlpSpn[Nfl+incv-1]))                    
-        if ' 1bar ' in SGData['GenSym'][0] and FlpSpn[0] < 0:
-            detM[1] = 1.
-        MagMom = SpnFlp*np.array(Ncv*detM)
-        SGData['MagMom'] = MagMom
+    detM = [nl.det(M) for M in sgOp]
+    for incv in range(Ncv):
+        if incv:
+            try:
+                SpnFlp = np.concatenate((SpnFlp,SpnFlp[:Nsym]*FlpSpn[Nfl+incv-1]))
+            except IndexError:
+                FlpSpn = [1,]+FlpSpn
+                SpnFlp = np.concatenate((SpnFlp,SpnFlp[:Nsym]*FlpSpn[Nfl+incv-1]))                    
+    if ' 1bar ' in SGData['GenSym'][0] and FlpSpn[0] < 0:
+        detM[1] = 1.
+    MagMom = SpnFlp*np.array(Ncv*detM)
+    SGData['MagMom'] = MagMom
 #        print ('SgOps:',OprNames)
 #        print ('SGGen:',SGData['SGGen'])
@@ -2190 +2190 @@
     "returns Mxyz terms, multipliers, GUI flags"
     CSI = [[1,2,3],[1.0,1.0,1.0]]
+    print('for ',siteSym)
     for opr in dupDir:
         indx = GetNXUPQsym(opr)
@@ -2196 +2197 @@
         else:
             csi = CSxinel[indx[3]]  #Q
-#        print(opr,SpnFlp[dupDir[opr]],indx,csi,CSI)
+        print(opr,SpnFlp[dupDir[opr]],indx,csi,CSI)
         if not len(csi):
             return [[0,0,0],[0.,0.,0.]]
@@ -2212 +2213 @@
             elif CSI[0][kcs] >= csi[0][kcs]:
                 CSI[0][kcs] = min(CSI[0][kcs],csi[0][kcs])
-                if CSI[0][kcs] != csi[0][kcs]:
+                if CSI[1][kcs] != csi[1][kcs]:
                     if CSI[1][kcs] == 1.:
                         CSI[1][kcs] = csi[1][kcs]
+        print(CSI)
     return CSI