Changeset 3795

Timestamp:

Jan 24, 2019 12:14:33 PM (3 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.

Location:

trunk

Files:

• GSASIIctrlGUI.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (5 diffs)
• GSASIIpwdGUI.py (modified) (2 diffs)
• GSASIIspc.py (modified) (11 diffs)
• GSASIIstrMath.py (modified) (1 diff)

trunk/GSASIIctrlGUI.py

@@ -3237 +3237 @@
         nG = 1
         j = 0
-        if self.ifGray:
-            nG = 2
         for ng in range(nG):
             if ng:
                 mainSizer.Add(wx.StaticText(self.panel,label="      for (0,0,0)+1'"),0,WACV)
+                j = 0
             for ic,cent in enumerate(cents):
-                Cent = np.array(Cents[ic])
+                Cent = np.zeros(3)
+                if cent:
+                    cent = cent.strip(' (').strip(')+\n')
+                    Cent = np.array(eval(cent)[:3])
+#                Cent = np.array(Cents[ic])
                 if ic:
                     if cent: cent = cent.strip(' (').strip(')+\n')

trunk/GSASIIphsGUI.py

@@ -1916 +1916 @@
                 SGData = generalData['SGData']
                 SpcGrp = SGData['SpGrp']
+                if SGData['SGGray']:
+                    SpcGrp += " 1'"
                 SGErr,SGData = G2spc.SpcGroup(SpcGrp)
                 if '_' in BNSlatt:
@@ -1921 +1923 @@
                 else:
                     SGData['BNSlattsym'] = [SGData['SGLatt'],[0.,0.,0.]]
-                SGData['SGSpin'] = [1,]*len(SGData['SGSpin'])
+                SGData['SGSpin'] = [1,]*len(SGData['SGSpin'])   #set to all black
                 GenSym,GenFlg = G2spc.GetGenSym(SGData)[:2]
                 SGData['GenSym'] = GenSym
@@ -1958 +1960 @@
                 OprNames = G2spc.GenMagOps(SGData)[0]
             else:
-                if not len(GenSym) or SGData['SGGray']:
+                if not len(GenSym): # or SGData['SGGray']:
                     spinSizer.Add(wx.StaticText(General,label=' No spin inversion allowed'),0,WACV)
                     OprNames,SpnFlp = G2spc.GenMagOps(SGData)                    
@@ -2005 +2007 @@
             def OnShowSOps(event):
                 SSGData = generalData['SSGData']
-                text,table = G2spc.SSGPrint(generalData['SGData'],SSGData)
+                text,table = G2spc.SSGPrint(generalData['SGData'],SSGData,True)
                 msg = 'Superspace Group Information'
                 G2G.SGMessageBox(General,msg,text,table).ShowModal()
@@ -2073 +2075 @@
             if SGData['SGGray']:
                 SpGrp += " 1'"
+            if 'BNSlattsym' in SGData and '_' in SGData['BNSlattsym'][0]:
+                SpGrp = SGData['BNSlattsym'][0]+SpGrp[1:]
             modSizer.Add(wx.StaticText(General,label=' Superspace group: %s '%SpGrp),0,WACV)
             if not SGData['SGFixed']:

trunk/GSASIIpwdGUI.py

@@ -3420 +3420 @@
         PatternId = G2frame.PatternId
         peaks = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,PatternId, 'Index Peak List'))
-        if not len(peaks[0]):
-            G2frame.ErrorDialog('No peaks!', 'Nothing to refine!')
-            return        
         print (' Refine cell')
         controls,bravais,cells,dminx,ssopt,magcells = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,PatternId, 'Unit Cells List'))
@@ -4101 +4098 @@
         G2frame.dataWindow.IndexPeaks.Enable(True)
     G2frame.dataWindow.RefineCell.Enable(False)
-    if controls[12] > 1.0:                               #if a "real" volume (i.e. not default)
+    if controls[12] > 1.0 and len(peaks[0]):             #if a "real" volume (i.e. not default) and peaks
         G2frame.dataWindow.RefineCell.Enable(True)    
     G2frame.dataWindow.CopyCell.Enable(False)

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:

trunk/GSASIIstrMath.py

@@ -1530 +1530 @@
             Q = HM[:,:,nxs,nxs,nxs]*eDotK[nxs,:,:,:,:]-Kdata[:,nxs,:,:,:] #Mxyz,Nref,Nop,Ntau,Natm
             
-            fam = Q*TMcorr[nxs,:,nxs,nxs,:]*cosm[nxs,:,:,nxs,:]*SMag[nxs,nxs,:,:,:]    #ditto
-            fbm = Q*TMcorr[nxs,:,nxs,nxs,:]*sinm[nxs,:,:,nxs,:]*SMag[nxs,nxs,:,:,:]    #ditto
+            fam = Q*TMcorr[nxs,:,nxs,nxs,:]*cosm[nxs,:,:,nxs,:]*SMag[nxs,nxs,:,:,:]*glWt[nxs,nxs,nxs,:,nxs]    #ditto
+            fbm = Q*TMcorr[nxs,:,nxs,nxs,:]*sinm[nxs,:,:,nxs,:]*SMag[nxs,nxs,:,:,:]*glWt[nxs,nxs,nxs,:,nxs]    #ditto
             
             fams = np.sum(np.sum(fam,axis=2),axis=-1)                          #xyz,Nref,ntau
             fbms = np.sum(np.sum(fbm,axis=2),axis=-1)                          #ditto
             
-            fams = np.sum(np.sum(fams**2,axis=0)*glWt[nxs,:],axis=-1)
-            fbms = np.sum(np.sum(fbms**2,axis=0)*glWt[nxs,:],axis=-1)
+            fams = np.sum(np.sum(fams,axis=0)**2,axis=-1)
+            fbms = np.sum(np.sum(fbms,axis=0)**2,axis=-1)
 
         if 'T' in calcControls[hfx+'histType']: