Changeset 3558

Timestamp:

Aug 7, 2018 3:06:34 PM (3 years ago)

Author:

vondreele

Message:

more revisions to Transform - Bilbao list properly processed
primed operators converted to spin flips on generators

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (10 diffs)
• GSASIIpwdGUI.py (modified) (2 diffs)
• GSASIIspc.py (modified) (1 diff)
• MAXMAGN.py (modified) (1 diff)

trunk/GSASIIphsGUI.py

@@ -408 +408 @@
             import MAXMAGN
             oldkvec = self.kvec
+            self.Mtrans = True
             SGNo = G2spc.SpaceGroupNumber(self.SGData['SpGrp'])
             if not SGNo+1:
@@ -418 +419 @@
                 self.kvec = dlg.GetValues()
                 if self.kvec != oldkvec or 'MAXMAGN' not in self.oldSGdata:
+                    wx.BeginBusyCursor()
                     self.oldSGdata['MAXMAGN'] = MAXMAGN.MAXMAGN(SGNo,self.kvec)
+                    wx.EndBusyCursor()
+                    self.Bilbao = ''
             wx.CallAfter(self.Draw)
                     
@@ -428 +432 @@
             self.Uvec = np.array(numbs[3::4])
             self.Trans = np.array([numbs[:3],numbs[4:7],numbs[8:11]])
-            SpGrp = G2spc.StandardizeSpcName(result[0])
+
+            SpGp = result[0].replace("'",'')
+            SpGrp = G2spc.StandardizeSpcName(SpGp)
+            self.newSpGrp = SpGrp
             self.SGData = G2spc.SpcGroup(SpGrp)[1]
-            text,table = G2spc.SGPrint(self.SGData)
+            G2spc.GetSGSpin(self.SGData,result[0])
+            self.BNSlatt = self.SGData['SGLatt']
+            if result[1]:
+                self.BNSlatt += '_'+result[1]
+                BNSsym = G2spc.GetGenSym(self.SGData)[2]
+                self.SGData['BNSlattsym'] = [self.BNSlatt,BNSsym[self.BNSlatt]]
+                G2spc.ApplyBNSlatt(self.SGData,self.SGData['BNSlattsym'])
+
+            self.SGData['GenSym'],self.SGData['GenFlg'],BNSsym = G2spc.GetGenSym(self.SGData)
+            self.SGData['MagSpGrp'] = G2spc.MagSGSym(self.SGData)
+            OprNames,self.SGData['SpnFlp'] = G2spc.GenMagOps(self.SGData)                    
+                    
+            msg = 'Space Group Information'
+            text,table = G2spc.SGPrint(self.SGData,AddInv=True)
+            text[0] = ' Magnetic Space Group: '+self.SGData['MagSpGrp']
+            text[3] = ' The magnetic lattice point group is '+self.SGData['MagPtGp']
+            G2G.SGMagSpinBox(self.panel,msg,text,table,self.SGData['SGCen'],OprNames,
+                self.SGData['SpnFlp'],False).Show()
+            
             self.Phase['General']['SGData'] = self.SGData
-            self.newSpGrp = SpGrp
-            msg = 'Space Group Information'
-            G2G.SGMessageBox(self.panel,msg,text,table).Show()
-            self.BNSlatt = self.SGData['SGLatt']+'_'+result[1]
-            GenSym,GenFlg,BNSsym = G2spc.GetGenSym(self.SGData)
-            self.SGData['BNSlattsym'] = [self.BNSlatt,BNSsym[self.BNSlatt]]
-            self.SGData['SGSpin'] = [1,]*len(self.SGData['SGSpin'])
-            Nops = len(self.SGData['SGOps'])*len(self.SGData['SGCen'])
-            if self.SGData['SGInv']:
-                Nops *= 2
-            self.SGData['SpnFlp'] = Nops*[1,]                    
+
             wx.CallAfter(self.Draw)
 
@@ -452 +467 @@
                 GenSym,GenFlg,BNSsym = G2spc.GetGenSym(self.SGData)
                 self.SGData['BNSlattsym'] = [self.BNSlatt,BNSsym[self.BNSlatt]]
-                self.SGData['SGSpin'] = [1,]*len(self.SGData['SGSpin'])
         else:
             mag = wx.Button(self.panel,label='Make new phase magnetic?')
@@ -497 +511 @@
         MatSizer.Add(transSizer)
         mainSizer.Add(MatSizer)
-        if self.ifMag:
+        if self.ifMag and not self.oldSGdata.get('MAXMAGN',[]):
             MagSizer = wx.BoxSizer(wx.HORIZONTAL)
             Mtrans = wx.CheckBox(self.panel,label=' Use matrix transform?')
@@ -534 +548 @@
         mainSizer.Add(sgSizer,0,WACV)
         if 'magnetic' not in self.Phase['General']['Type']:
-            if self.ifMag:
+            if self.ifMag and not self.oldSGdata.get('MAXMAGN',[]):
                 GenSym,GenFlg,BNSsym = G2spc.GetGenSym(self.SGData)
                 BNSizer = wx.BoxSizer(wx.HORIZONTAL)
@@ -550 +564 @@
                 BNSizer.Add(BNS,0,WACV)
                 mainSizer.Add(BNSizer,0,WACV)
+            if self.ifMag:
                 mainSizer.Add(wx.StaticText(self.panel, \
                     label=' NB: Nonmagnetic atoms will be deleted from new phase'),0,WACV)
@@ -579 +594 @@
         self.Phase['General']['SGData'] = self.SGData
         if self.ifMag:
-            self.Phase['General']['Name'] += ' mag'
+            self.Phase['General']['Name'] += ' mag: '+self.Bilbao
         else:
             self.Phase['General']['Name'] += ' %s'%(self.Common)
@@ -2451 +2466 @@
                             newPhase['Atoms'],atCodes = dlg.GetSelection()
                             SGData['GenSym'],SGData['GenFlg'],BNSsym = G2spc.GetGenSym(SGData)
+                            SGData['OprNames'],SGData['SpnFlp'] = G2spc.GenMagOps(SGData)
                             SGData['MagSpGrp'] = G2spc.MagSGSym(SGData)
-                            SGData['OprNames'],SGData['SpnFlp'] = G2spc.GenMagOps(SGData)
                             generalData['Lande g'] = len(generalData['AtomTypes'])*[2.,]
                             break
@@ -3585 +3600 @@
     def OnDistAnglePrt(event):
         'save distances and angles to a file'    
-        fp = file(os.path.abspath(os.path.splitext(G2frame.GSASprojectfile)[0]+'.disagl'),'w')
+        fp = open(os.path.abspath(os.path.splitext(G2frame.GSASprojectfile)[0]+'.disagl'),'w')
         OnDistAngle(event,fp=fp)
         fp.close()

trunk/GSASIIpwdGUI.py

@@ -3322 +3322 @@
             
     def OnShowSpins(event):
-        SGData['MagSpGrp'] = G2spc.MagSGSym(SGData)
         msg = 'Magnetic space group information'
         text,table = G2spc.SGPrint(SGData,AddInv=True)
@@ -3349 +3348 @@
                 ssopt['SGData'] = sgData
                 controls[6:13] = newPhase['General']['Cell'][1:8]
-                if ifMag:
-                    ssopt['SGData']['SGSpin'] = [1,]*len(ssopt['SGData']['SGSpin'])
-                    GenSym,GenFlg,BNSsym = G2spc.GetGenSym(ssopt['SGData'])
-                    ssopt['SGData']['GenSym'] = GenSym
-                    ssopt['SGData']['GenFlg'] = GenFlg
-                    OprNames,SpnFlp = G2spc.GenMagOps(ssopt['SGData'])
-                    ssopt['SGData']['SpnFlp'] = SpnFlp
-                    ssopt['SGData']['MagSpGrp'] = G2spc.MagSGSym(ssopt['SGData'])
-                    G2spc.ApplyBNSlatt(ssopt['SGData'],ssopt['SGData']['BNSlattsym'])
-                else:
-                    del SGData['MagSpGrp']
             else:
                 return

trunk/GSASIIspc.py

@@ -1086 +1086 @@
         spnflp = -1
     return np.array(M),np.array(T),spnflp
+
+def GetSGSpin(SGData,MSgSym):
+    'get spin generators from magnetic space group symbol'
+    SpGrp = SGData['SpGrp']
+    mSgSym = MSgSym+' '
+    Flds = SpGrp.split()
+    iB = 0
+    Spn = [1,]          #for identity generator
+    if len(Flds) == 2:  #-1,  2/m, 4/m & 6/m; 1 or 2 generators
+        fld = Flds[1]
+        iF = mSgSym[iB:].index(fld[0])+iB
+        jF = mSgSym[iF:].index(fld[-1])+iF
+        if '/' in mSgSym[iF:jF]:
+            if "'" in mSgSym[iF:jF]:
+                Spn.append(-1)
+            else:
+                Spn.append(1)
+        if "'" == mSgSym[jF+1]:
+            Spn.append(-1)
+        else:
+            Spn.append(1)
+    elif len(Flds) == 3:    # 3m & m3; one generator
+        if "'" in mSgSym:   #could be 1 or 2 '; doesn't matter. 
+            Spn.append(-1)
+        else:
+            Spn.append(1)
+    else:                   #the rest; 3 generators. NB:  any ' before / in 1st field ignored
+        for fld in Flds[1:]:
+            iF = mSgSym[iB:].index(fld[0])+iB
+            jF = mSgSym[iF:].index(fld[-1])+iF
+            if "'" == mSgSym[jF+1]:
+                Spn.append(-1)
+                iB = jF+2
+            else:
+                Spn.append(1)
+                iB = jF+1
+    SGData['SGSpin'] = Spn
             
 def GenMagOps(SGData):

trunk/MAXMAGN.py

@@ -106 +106 @@
     p = TableParser()
     p.feed(page)
-    return zip(p.SPGPs,p.BNSs,p.MVs)
+    result = list(zip(p.SPGPs,p.BNSs,p.MVs))
+    return result
 
 def test():