Changeset 2483

Timestamp:

Oct 3, 2016 1:24:31 PM (7 years ago)

Author:

vondreele

Message:

fix site symmetry issues for magnetic moments on special positions

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (4 diffs)
• GSASIIspc.py (modified) (6 diffs)
• GSASIIstrIO.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (2 diffs)

trunk/GSASIIphsGUI.py

@@ -1747 +1747 @@
                         Atoms.SetCellTextColour(row,cj,VERY_LIGHT_GREY)
                 if colM:
-                    SytSym,Mul,Nop = G2spc.SytSym(atomData[row][colX:colX+3],SGData)
-                    if SpnFlp[Nop] > 0.:    #black
-                        CSI = G2spc.GetCSpqinel(SytSym)[0]
-                    else:                   #red
-                        CSI = G2spc.GetCSpqinel(SytSym)[1]
+                    SytSym,Mul,Nop,dupDir = G2spc.SytSym(atomData[row][colX:colX+3],SGData)
+                    CSI = G2spc.GetCSpqinel(SytSym,SpnFlp,dupDir)
+#                    print SytSym,Nop,SpnFlp[Nop],CSI,dupDir
                     for i in range(3):
                         ci = i+colM
@@ -1772 +1770 @@
         SpnFlp = generalData['SGData'].get('SpnFlp',[])
         OprNames = generalData['SGData'].get('OprNames',[])
+#        print OprNames
+#        print SpnFlp
+#        print generalData['SGData'].get('MagMom',[])
         atomData = data['Atoms']
         DData = data['Drawing']
@@ -1832 +1833 @@
 
     def OnAtomAdd(event):
-        AtomAdd(0,0,0)
+        Elem = 'H'
+        if data['General']['Type'] == 'magnetic':
+            Elem = 'Fe'
+        AtomAdd(0,0,0,El=Elem)
         FillAtomsGrid(Atoms)
         event.StopPropagation()
@@ -1839 +1843 @@
         
     def OnAtomViewAdd(event):
+        Elem = 'H'
+        if data['General']['Type'] == 'magnetic':
+            Elem = 'Fe'
         try:
             drawData = data['Drawing']
             x,y,z = drawData['viewPoint'][0]
-            AtomAdd(x,y,z)
+            AtomAdd(x,y,z,El=Elem)
         except:
-            AtomAdd(0,0,0)
+            AtomAdd(0,0,0,El=Elem)
         FillAtomsGrid(Atoms)
         event.StopPropagation()

trunk/GSASIIspc.py

@@ -1861 +1861 @@
     '-2151':[  74,'-3+--2',64],'0':[0,' ????',0]
     }
+    
+OprName = {
+    '-6643':'   -1   ','6479' :'    2(z)','-6479':'    m(z)',
+    '6481' :'    m(y)','-6481':'    2(y)','6641' :'    m(x)',
+    '-6641':'    2(x)','6591' :'  m(+-0)','-6591':'  2(+-0)',
+    '6531' :' m(110) ','-6531':' 2(110) ','6537' :'  4(001)',
+    '-6537':' -4(001)','975'  :'  3(111)','6456' :'    3   ',
+    '-489' :'  3(+--)','483'  :'  3(-+-)','-969' :'  3(--+)',
+    '819'  :'  m(+0-)','-819' :'  2(+0-)','2431' :'  m(0+-)',
+    '-2431':'  2(0+-)','-657' :'   m(xz)','657'  :'   2(xz)',
+    '1943' :' -4(100)','-1943':'  4(100)','-2429':'   m(yz)',
+    '2429' :'   2(yz)','639'  :' -4(010)','-639' :'  4(010)',
+    '-6484':' 2(010) ','6484' :' m(010) ','-6668':' 2(100) ',
+    '6668' :' m(100) ','-6454':' 2(120) ','6454' :' m(120) ',
+    '-6638':' 2(210) ','6638' :' m(210) '}              #search ends here
+    
                                   
 KNsym = {
@@ -2015 +2031 @@
     return OprPtrName[key]
 
+def GetOprName(key):
+    'Needs a doc string'
+    return OprName[key]
+
 def GetKNsym(key):
     'Needs a doc string'
@@ -2035 +2055 @@
     return CSuinel[indx[1]]
     
-def GetCSpqinel(siteSym):  
+def GetCSpqinel(siteSym,SpnFlp,dupDir):  
     "returns Mxyz terms, multipliers, GUI flags"
-    indx = GetNXUPQsym(siteSym)
-    return CSxinel[indx[2]],CSxinel[indx[3]]
+    CSI = [[1,2,3],[1.0,1.0,1.0]]
+    for opr in dupDir:
+        indx = GetNXUPQsym(opr)
+        if SpnFlp[dupDir[opr]] > 0.:
+            csi = CSxinel[indx[2]]  #P
+        else:
+            csi = CSxinel[indx[3]]  #Q
+        for kcs in [0,1,2]:
+            if csi[0][kcs] == 0 and CSI[0][kcs] != 0:
+                jcs = CSI[0][kcs]
+                for ics in [0,1,2]:
+                    if CSI[0][ics] == jcs:
+                        CSI[0][ics] = 0
+                        CSI[1][ics] = 0.
+                    elif CSI[0][ics] > jcs:
+                        CSI[0][ics] = CSI[0][jcs]-1
+            elif CSI[0][kcs] == csi[0][kcs] and CSI[1][kcs] != csi[1][kcs]:
+                CSI[1][kcs] = csi[1][kcs]
+            elif CSI[0][kcs] > csi[0][kcs]:
+                CSI[0][kcs] = min(CSI[0][kcs],csi[0][kcs])
+                if CSI[1][kcs] == 1.:
+                    CSI[1][kcs] = csi[1][kcs]
+    return CSI
     
 def getTauT(tau,sop,ssop,XYZ):
@@ -2646 +2687 @@
     Jdup = 0
     Ndup = 0
+    dupDir = {}
     Xeqv = GenAtom(XYZ,SGData,True)
     IRT = PackRot(SGData['SGOps'])
@@ -2657 +2699 @@
                     Ndup = io
                     Jdup += 1
-                    jx = GetOprPtrName(str(irtx))
+                    jx = GetOprPtrName(str(irtx))   #[KN table no,op name,KNsym ptr]
                     if jx[2] < 39:
+                        px = GetOprName(str(irtx))
+                        if px != '6643':    #skip Iden
+                            dupDir[px] = io
                         Isym += 2**(jx[2]-1)
     if Isym == 1073741824: Isym = 0
     Mult = len(SGData['SGOps'])*len(SGData['SGCen'])*(int(SGData['SGInv'])+1)/Jdup
           
-    return GetKNsym(str(Isym)),Mult,Ndup
+    return GetKNsym(str(Isym)),Mult,Ndup,dupDir
     
 def ElemPosition(SGData):
@@ -3798 +3843 @@
         assert not E, msg
         for t in crdlist:
-            symb, m, n = SytSym(t[0],S)
+            symb, m, n, od = SytSym(t[0],S)
             if symb.strip() != t[2].strip() or m != t[1]:
-                print spc,t[0],m,n,symb,t[2]
+                print spc,t[0],m,n,symb,t[2],od
             assert m == t[1]
             #assert symb.strip() == t[2].strip()

trunk/GSASIIstrIO.py

@@ -1209 +1209 @@
                                 G2mv.StoreEquivalence(name,equiv[1:])
                 if 'M' in at[ct+1]:
-                    SytSym,Mul,Nop = G2spc.SytSym(at[cx:cx+3],SGData)
-                    if SpnFlp[Nop] > 0.:    #black use p
-                        mId,mCoef = G2spc.GetCSpqinel(SytSym)[0]
-                    else:                   #red use q
-                        mId,mCoef = G2spc.GetCSpqinel(SytSym)[1]
+                    SytSym,Mul,Nop,dupDir = G2spc.SytSym(at[cx:cx+3],SGData)
+                    mId,mCoef = G2spc.GetCSpqinel(SytSym,SpnFlp,dupDir)
                     names = [pfx+'AMx:'+str(i),pfx+'AMy:'+str(i),pfx+'AMz:'+str(i)]
                     equivs = [[],[],[]]

trunk/GSASIIstrMath.py

@@ -1046 +1046 @@
     SGMT = np.array([ops[0].T for ops in SGData['SGOps']])
     SGT = np.array([ops[1] for ops in SGData['SGOps']])
+    Ncen = len(SGData['SGCen'])
     FFtables = calcControls['FFtables']
     BLtables = calcControls['BLtables']
+    MFtables = calcControls['MFtables']
+    Amat,Bmat = G2lat.Gmat2AB(G)
     nRef = len(refDict['RefList'])
     Tdata,Mdata,Fdata,Xdata,dXdata,IAdata,Uisodata,Uijdata,Gdata = \
@@ -1128 +1131 @@
             fotp = FPP*Tcorr     
         if 'N' in calcControls[hfx+'histType'] and parmDict[pfx+'isMag']:
-            MF = np.repeat(refDict['FF']['MF'][iBeg:iFin].T[Tindx].T,len(TwinLaw),axis=0)   #Nref,Natm
+            MF = refDict['FF']['MF'][iBeg:iFin].T[Tindx].T   #Nref,Natm
             TMcorr = 0.5*0.539*Tcorr[:,0,:]*MF*len(SGMT)/Mdata                                  #Nref,Natm
             if SGData['SGInv']: