Changeset 3307

Timestamp:

Mar 3, 2018 12:40:36 PM (6 years ago)

Author:

vondreele

Message:

provide print tool for magnetic space group operators that can be fed into Bilbao routine for determinimg std BNS space group with transformation

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (7 diffs)
• GSASIIspc.py (modified) (5 diffs)

trunk/GSASIIphsGUI.py

@@ -81 +81 @@
         self.names = names
         self.spins = spins
+        self.PrintTable = [' Magnetic symmetry operations for %s:'%self.text[0].split(':')[1],]
         self.panel = wxscroll.ScrolledPanel(self)
         mainSizer = wx.BoxSizer(wx.VERTICAL)
@@ -92 +93 @@
         ncol = self.table[0].count(',')+2
         for ic,cent in enumerate(cents):
+            Cent = np.array(Cents[ic])
             if ic:
                 cent = cent.strip(' (').strip(')+\n') 
@@ -99 +101 @@
             Red = False
             for item in self.table:
-                if 'for' in item:
-                    mainSizer.Add(tableSizer,0,WACV)
-                    mainSizer.Add(wx.StaticText(self.panel,label=item),0,WACV)
-                    tableSizer = wx.FlexGridSizer(0,2*ncol+3,0,0)
-                    Red = True
-                    lentable //= 2
-                    j = 0
-                    continue
                 flds = item.split(')')[1]
                 tableSizer.Add(wx.StaticText(self.panel,label='  (%2d)  '%(j+1)),0,WACV)            
@@ -121 +115 @@
                     if self.spins[j+ic*lentable] < 0 or Red:
                         text.SetForegroundColour('Red')
+                        item += ',-1'
+                    else:
+                        item += ',+1'
                 except IndexError:
                     print(self.spins,j,ic,lentable,self.names[j])
+                M,T,S = G2spc.MagText2MTS(item.split(')')[1].replace(' ',''),CIF=False)
+                T = (T+Cent)%1.
+                item = G2spc.MT2text([M,T],reverse=True)
+                if S > 0:
+                    item += ',+1'
+                else:
+                    item += ',-1'
+                self.PrintTable.append(item.replace(' ','').lower())
                 tableSizer.Add(text,0,WACV)
                 if not j%2:
                     tableSizer.Add((20,0))
-                j += 1
+                j += 1                
             mainSizer.Add(tableSizer,0,WACV)
             
+        def OnPrintOps(event):
+            for item in self.PrintTable:
+                print(item)
+            
         btnsizer = wx.StdDialogButtonSizer()
+        printBtn = wx.Button(self.panel,label='Print Ops')
+        printBtn.Bind(wx.EVT_BUTTON, OnPrintOps)
+        btnsizer.Add(printBtn)
         OKbtn = wx.Button(self.panel, wx.ID_OK)
         OKbtn.SetDefault()
@@ -452 +464 @@
             Obj = event.GetEventObject()
             BNSlatt = Obj.GetValue()
+            if BNSlatt == SGData['SGLatt']:
+                return
             SGData['BNSlattsym'] = [BNSlatt,BNSsym[BNSlatt]]
             self.Trans = G2spc.ApplyBNSlatt(SGData,SGData['BNSlattsym'])
@@ -515 +529 @@
                 BNSizer = wx.BoxSizer(wx.HORIZONTAL)
                 BNSizer.Add(wx.StaticText(self.panel,label=' Select BNS lattice:'),0,WACV)
-                BNS = wx.ComboBox(self.panel,value=SGData['BNSlattsym'][0],choices=list(BNSsym.keys()),style=wx.CB_READONLY|wx.CB_DROPDOWN)
+                BNSkeys = [SGData['SGLatt'],]+list(BNSsym.keys())
+                BNS = wx.ComboBox(self.panel,value=SGData['SGLatt'],choices=BNSkeys,style=wx.CB_READONLY|wx.CB_DROPDOWN)
                 BNS.Bind(wx.EVT_COMBOBOX,OnBNSlatt)
                 BNSizer.Add(BNS,0,WACV)
@@ -1841 +1856 @@
                 OprNames = G2spc.GenMagOps(SGData)[0]
             else:
-                if not len(GenSym) or SGData['SGGray'] or '(' in MagSym:    #not if BNS centered either
+                if not len(GenSym) or SGData['SGGray']:
                     magSizer.Add(wx.StaticText(General,label=' No spin inversion allowed'),0,WACV)
                     OprNames,SpnFlp = G2spc.GenMagOps(SGData)                    

trunk/GSASIIspc.py

@@ -496 +496 @@
     return SGTextList,offsetList,symOpList,G2oprList,G2opcodes
     
-def MT2text(Opr):
+def MT2text(Opr,reverse=False):
     "From space group matrix/translation operator returns text version"
     XYZ = ('-Z','-Y','-X','X-Y','ERR','Y-X','X','Y','Z')
@@ -507 +507 @@
         if IK:
             if IJ < 3:
-                Fld += (TRA[IK]+XYZ[IJ]).rjust(5)
+                if reverse:
+                    Fld += (XYZ[IJ]+'+'+TRA[IK]).rjust(5)
+                else:
+                    Fld += (TRA[IK]+XYZ[IJ]).rjust(5)
             else:
-                Fld += (TRA[IK]+'+'+XYZ[IJ]).rjust(5)
+                if reverse:
+                    Fld += (XYZ[IJ]+'+'+TRA[IK]).rjust(5)
+                else:
+                    Fld += (TRA[IK]+'+'+XYZ[IJ]).rjust(5)
         else:
             Fld += XYZ[IJ].rjust(5)
@@ -1044 +1050 @@
     return ' '.join(magSym)
     
-def MagText2MTS(mcifOpr):
+def MagText2MTS(mcifOpr,CIF=True):
     "From magnetic space group cif text returns matrix/translation + spin flip"
-    XYZ = {'x':[1,0,0],'-x':[-1,0,0],'y':[0,1,0],'-y':[0,-1,0],'z':[0,0,1],'-z':[0,0,-1],
-           'x-y':[1,-1,0],'-x+y':[-1,1,0],}
+    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],}
     ops = mcifOpr.split(",")
     M = []
@@ -1054 +1060 @@
         ip = len(op)
         if '/' in op:
-            ip = op.index('/')-2
-            T.append(eval(op[ip:]))
-#            T.append(TRA[op[ip:]])
+            if CIF:
+                opMT = op.split('+')
+                T.append(eval(opMT[1]))
+            else:
+                ip = op.index('/')
+                T.append(eval(op[:ip+2]))
+                opMT = [op[ip+2:],'']
         else:
+            opMT = [op,'']
             T.append(0.)
-        M.append(XYZ[op[:ip]])
+        M.append(XYZ[opMT[0].lower()])
     spnflp = 1
     if '-1' in ops[3]:
@@ -2185 +2196 @@
         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.]]