Changeset 1875

Timestamp:

Jun 2, 2015 2:36:58 PM (7 years ago)

Author:

vondreele

Message:

add Flack parameter to GUI (commented out for now)

Location:

trunk

Files:

• GSASII.py (modified) (1 diff)
• GSASIIddataGUI.py (modified) (5 diffs)
• GSASIIobj.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (7 diffs)
• GSASIIstrIO.py (modified) (4 diffs)
• GSASIIstrMath.py (modified) (3 diffs)

trunk/GSASII.py

@@ -95 +95 @@
             'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
             'Extinction':['Lorentzian','None', {'Tbar':0.1,'Cos2TM':0.955,
-            'Eg':[1.e-10,False],'Es':[1.e-10,False],'Ep':[1.e-10,False]}]}
+            'Eg':[1.e-10,False],'Es':[1.e-10,False],'Ep':[1.e-10,False]}],
+            'Flack':[0.0,False]}
     elif dType == 'SNT':
         return {'Histogram':histoName,'Show':False,'Scale':[1.0,True],

trunk/GSASIIddataGUI.py

@@ -396 +396 @@
         UseList[item]['Babinet']['Bab'+bab][1] = Obj.GetValue()
         
+    def OnFlackRef(event):
+        Obj = event.GetEventObject()
+        UseList[G2frame.hist]['Flack'][1] = Obj.GetValue()
+        
     def OnBabVal(event):
         Obj = event.GetEventObject()
@@ -406 +410 @@
             pass
         Obj.SetValue("%.3f"%(UseList[item]['Babinet']['Bab'+bab][0]))
+        
+    def OnFlackVal(event):
+        Obj = event.GetEventObject()
+        try:
+            flack = float(Obj.GetValue())
+            UseList[G2frame.hist]['Flack'][0] = flack
+        except ValueError:
+            pass
+        Obj.SetValue("%.3f"%(UseList[G2frame.hist]['Flack'][0]))
 
     def OnTbarVal(event):
@@ -784 +797 @@
             babVal.Bind(wx.EVT_TEXT_ENTER,OnBabVal)
             babVal.Bind(wx.EVT_KILL_FOCUS,OnBabVal)
-            babSizer.Add(babVal,0,WACV|wx.BOTTOM,5)
+            babSizer.Add(babVal,0,WACV)
         return babSizer
+        
+    def FlackSizer():
+        flackSizer = wx.BoxSizer(wx.HORIZONTAL)
+        flackRef = wx.CheckBox(DData,wx.ID_ANY,label=' Flack parameter: ')
+        flackRef.SetValue(UseList[G2frame.hist]['Flack'][1])
+        flackRef.Bind(wx.EVT_CHECKBOX, OnFlackRef)
+        flackSizer.Add(flackRef,0,WACV|wx.LEFT,5)
+        flackVal = wx.TextCtrl(DData,wx.ID_ANY,
+            '%.3f'%(UseList[G2frame.hist]['Flack'][0]),style=wx.TE_PROCESS_ENTER)
+        flackVal.Bind(wx.EVT_TEXT_ENTER,OnFlackVal)
+        flackVal.Bind(wx.EVT_KILL_FOCUS,OnFlackVal)
+        flackSizer.Add(flackVal,0,WACV)
+        return flackSizer
         
     def OnSelect(event):
@@ -816 +842 @@
             UseList[G2frame.hist]['Babinet'] = {'BabA':[0.0,False],'BabU':[0.0,False]}
         bottomSizer = wx.BoxSizer(wx.VERTICAL)
-        showSizer = wx.BoxSizer(wx.HORIZONTAL)
         useData = wx.CheckBox(DData,wx.ID_ANY,label='Use Histogram: '+G2frame.hist+' ?')
-        showSizer.Add(useData,0,WACV|wx.TOP|wx.BOTTOM,5)
         useData.Bind(wx.EVT_CHECKBOX, OnUseData)
         useData.SetValue(UseList[G2frame.hist]['Use'])
-        bottomSizer.Add(showSizer,0,WACV|wx.TOP|wx.BOTTOM|wx.LEFT,5)
+        bottomSizer.Add(useData,0,WACV|wx.TOP|wx.BOTTOM|wx.LEFT,5)
         
         bottomSizer.Add(ScaleSizer(),0,WACV|wx.BOTTOM,5)
@@ -909 +933 @@
             bottomSizer.Add(BabSizer(),0,WACV|wx.BOTTOM,5)
         elif G2frame.hist[:4] == 'HKLF':
-            bottomSizer.Add(SCExtSizer(),0,WACV|wx.TOP|wx.BOTTOM,5)
+#patch
+            if 'Flack' not in UseList[G2frame.hist]:
+                UseList[G2frame.hist]['Flack'] = [0.0,False]
+#end patch
+            bottomSizer.Add(SCExtSizer(),0,WACV|wx.BOTTOM,5)
             bottomSizer.Add(BabSizer(),0,WACV|wx.BOTTOM,5)
-    
+#            if not SGData['SGInv']:        #not operational yet - no test data
+#                bottomSizer.Add(FlackSizer(),0,WACV|wx.BOTTOM,5)
         return bottomSizer
                 

trunk/GSASIIobj.py

@@ -1300 +1300 @@
         'Es$' : 'Secondary type II extinction',
         'Eg$' : 'Secondary type I extinction',
+        'Flack' : 'Flack parameter',
         #Histogram vars (:h:<var>)
         'Absorption' : 'Absorption coef.',

trunk/GSASIIphsGUI.py

@@ -3800 +3800 @@
             item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)                        
         dlg = G2G.G2MultiChoiceDialog(G2frame, 'Select reflection sets to use',
-                    'Use data',TextList)
+            'Use data',TextList)
         try:
             if dlg.ShowModal() == wx.ID_OK:
@@ -3832 +3832 @@
             histoName = TextList[i]
             UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True],
-                                  'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
-                                  'Extinction':['Lorentzian','None',
-                                                {'Tbar':0.1,'Cos2TM':0.955,'Eg':[1.e-7,False],'Es':[1.e-7,False],'Ep':[1.e-7,False]},]}                        
+                'Babinet':{'BabA':[0.0,False],'BabU':[0.0,False]},
+                'Extinction':['Lorentzian','None',
+                {'Tbar':0.1,'Cos2TM':0.955,'Eg':[1.e-7,False],'Es':[1.e-7,False],'Ep':[1.e-7,False]},],
+                'Flack':[0.0,False]}                        
             UpdateHKLFdata(histoName)
             data['Histograms'] = UseList
@@ -3859 +3860 @@
         sourceDict = UseList[hist]
         if 'HKLF' in sourceDict['Histogram']:
-            copyNames = ['Scale','Extinction','Babinet']
+            copyNames = ['Scale','Extinction','Babinet','Flack']
         else:  #PWDR  
             copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction','Babinet']
@@ -3881 +3882 @@
         copyDict = {}
         if 'HKLF' in sourceDict['Histogram']:
-            copyNames = ['Scale','Extinction','Babinet']
+            copyNames = ['Scale','Extinction','Babinet','Flack']
         else:  #PWDR  
             copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction','Babinet']
         babNames = ['BabA','BabU']
         for name in copyNames:
-            if name in ['Scale','Extinction','HStrain']:
+            if name in ['Scale','Extinction','HStrain','Flack']:
                 if name == 'Extinction' and 'HKLF' in sourceDict['Histogram']:
                     copyDict[name] = {name:[sourceDict[name][:2]]}
@@ -3918 +3919 @@
                         UseList[item]
                         for name in copyNames:
-                            if name in ['Scale','Extinction','HStrain']:
+                            if name in ['Scale','Extinction','HStrain','Flack']:
                                 if name == 'Extinction' and 'HKLF' in sourceDict['Histogram']:
                                     UseList[item][name][:2] = copy.deepcopy(sourceDict[name][:2])
@@ -3950 +3951 @@
         copyDict = {}
         if 'HKLF' in sourceDict['Histogram']:
-            copyNames = ['Scale','Extinction','Babinet']
+            copyNames = ['Scale','Extinction','Babinet','Flack']
         else:  #PWDR  
             copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction','Babinet']
@@ -3974 +3975 @@
             finally:
                 dlg.Destroy()            
-
         
     def OnPwdrAdd(event):

trunk/GSASIIstrIO.py

@@ -2240 +2240 @@
                     if hapData['Babinet'][bab][1]:
                         hapVary.append(pfx+bab)
+                hapDict[pfx+'Flack'] = hapData['Flack'][0]
+                if hapData['Flack'][1]:
+                    hapVary.append(pfx+'Flack')
                 if Print: 
                     print >>pFile,'\n Phase: ',phase,' in histogram: ',histogram
@@ -2252 +2255 @@
                     if hapData['Babinet']['BabA'][0]:
                         PrintBabinet(hapData['Babinet'])
+                    if not SGData['SGInv']:
+                        print >>pFile,' Flack parameter: %10.3f'%(hapData['Flack'][0]),' Refine?',hapData['Flack'][1]
                 Histogram['Reflection Lists'] = phase       
                 
@@ -2481 +2486 @@
                 
             elif 'HKLF' in histogram:
-                for item in ['Scale',]:
+                for item in ['Scale','Flack']:
                     if parmDict.get(pfx+item):
                         hapData[item][0] = parmDict[pfx+item]
@@ -2554 +2559 @@
                     if len(BabSig):
                         PrintBabinetAndSig(pfx,hapData['Babinet'],BabSig)
+                    if pfx+'Flack' in ScalExtSig:
+                        print >>pFile,' Flack parameter : %10.3f, sig %10.3f'%(hapData['Flack'][0],ScalExtSig[pfx+'Flack'])
 
 ################################################################################

trunk/GSASIIstrMath.py

@@ -856 +856 @@
             FPP = np.repeat(FPP.T,len(SGT),axis=0)
         Bab = np.repeat(parmDict[phfx+'BabA']*np.exp(-parmDict[phfx+'BabU']*SQfactor),len(SGT))
+        Flack = 1.-2.*parmDict[phfx+'Flack']
         Tindx = np.array([refDict['FF']['El'].index(El) for El in Tdata])
         FF = np.repeat(refDict['FF']['FF'][iBeg:iFin].T[Tindx].T,len(SGT),axis=0)
@@ -868 +869 @@
         Tuij = np.where(HbH<1.,np.exp(HbH),1.0).T
         Tcorr = Tiso*Tuij*Mdata*Fdata/len(SGMT)
-        fa = np.array([((FF+FP).T-Bab).T*cosp*Tcorr,-FPP*sinp*Tcorr])
+        fa = np.array([((FF+FP).T-Bab).T*cosp*Tcorr,-Flack*FPP*sinp*Tcorr])
         fa = np.reshape(fa,(2,len(refl),len(SGT),len(Mdata)))   #real A,-b
         fas = np.sum(np.sum(fa,axis=2),axis=2)        #real sum over atoms & unique hkl
-        fb = np.array([((FF+FP).T-Bab).T*sinp*Tcorr,FPP*cosp*Tcorr])
+        fb = np.array([((FF+FP).T-Bab).T*sinp*Tcorr,Flack*FPP*cosp*Tcorr])
         fb = np.reshape(fb,(2,len(refl),len(SGT),len(Mdata)))   #imag -B,+a
         fbs = np.sum(np.sum(fb,axis=2),axis=2)  #imag sum over atoms & uniq hkl
@@ -933 +934 @@
         Tuij = np.where(HbH<1.,np.exp(HbH),1.0)
         Tcorr = Tiso*Tuij
+        Flack = (1.-2.*parmDict[phfx+'Flack'])
         fot = (FF+FP-Bab)*occ*Tcorr
-        fotp = FPP*occ*Tcorr
+        fotp = Flack*FPP*occ*Tcorr
         fa = np.array([fot[:,np.newaxis]*cosp,fotp[:,np.newaxis]*cosp])       #non positions
         fb = np.array([fot[:,np.newaxis]*sinp,-fotp[:,np.newaxis]*sinp])