Changeset 1918

Timestamp:

Jul 2, 2015 12:30:08 PM (8 years ago)

Author:

vondreele

Message:

further mods on twins

Location:

trunk

Files:

• GSASII.py (modified) (1 diff)
• GSASIIddataGUI.py (modified) (3 diffs)
• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIstrIO.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (2 diffs)

trunk/GSASII.py

@@ -839 +839 @@
                             UseList[histoName]['Twins'].append([False,0.0])
                         else:
-                            UseList[histoName]['Twins'].append([np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False]])
+                            UseList[histoName]['Twins'].append([np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False,reflData['TwMax'][0]]])
                 else:   #no nonmerohedral twins
-                    UseList[histoName]['Twins'] = [[np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False]],]
+                    UseList[histoName]['Twins'] = [[np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False,0]],]
                 for iref,ref in enumerate(reflData['RefList']):
                     hkl = ref[:3]

trunk/GSASIIddataGUI.py

@@ -783 +783 @@
             twinVal = 0.0
             UseList[G2frame.hist]['Twins'].append([twinMat,twinVal])
+            nNonM = UseList[G2frame.hist]['Twins'][0][1][2]
+            for i in range(nNonM):
+                UseList[G2frame.hist]['Twins'].append([False,0.0])
             addtwin.SetValue(False)
             wx.CallLater(100,RepaintHistogramInfo)
@@ -826 +829 @@
             Obj = event.GetEventObject()
             it = Indx[Obj.GetId()]
+            nNonM = UseList[G2frame.hist]['Twins'][0][1][2]
+            for i in range(nNonM):
+                del UseList[G2frame.hist]['Twins'][1+i+it]
             del UseList[G2frame.hist]['Twins'][it]
             sumTw = 0.
@@ -836 +842 @@
             wx.CallLater(100,RepaintHistogramInfo)           
             
+        nTwin = len(UseList[G2frame.hist]['Twins'])
         twinsizer = wx.BoxSizer(wx.VERTICAL)
         topsizer = wx.BoxSizer(wx.HORIZONTAL)          
         topsizer.Add(wx.StaticText(DData,wx.ID_ANY,' Merohedral twins: '),0,WACV)
-        addtwin = wx.CheckBox(DData,wx.ID_ANY,label=' Add Twin Law')
-        addtwin.Bind(wx.EVT_CHECKBOX, OnAddTwin)
-        topsizer.Add(addtwin,0,WACV)
+        #temporary - add twin not allowed if nonmerohedral twins present
+        if nTwin == 1 or 'bool' not in str(type(UseList[G2frame.hist]['Twins'][1][0])):
+            addtwin = wx.CheckBox(DData,wx.ID_ANY,label=' Add Twin Law')
+            addtwin.Bind(wx.EVT_CHECKBOX, OnAddTwin)
+            topsizer.Add(addtwin,0,WACV)
         twinsizer.Add(topsizer)
         Indx = {}
-        nTwin = len(UseList[G2frame.hist]['Twins'])
         if nTwin > 1:
             for it,Twin in enumerate(UseList[G2frame.hist]['Twins']):

trunk/GSASIIphsGUI.py

@@ -3912 +3912 @@
                 '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],'Twins':[[np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False]],]}                        
+                'Flack':[0.0,False],'Twins':[[np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False,0]],]}                        
             if 'TwMax' in reflData:     #nonmerohedral twins present
                 UseList[histoName]['Twins'] = []
-                for iT in range(reflData['TwMax'][0]):
+                for iT in range(reflData['TwMax'][0]+1):
                     if iT in reflData['TwMax'][1]:
                         UseList[histoName]['Twins'].append([False,0.0])
                     else:
-                        UseList[histoName]['Twins'].append([np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False]])
+                        UseList[histoName]['Twins'].append([np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False,reflData['TwMax'][0]]])
             else:   #no nonmerohedral twins
-                UseList[histoName]['Twins'] = [[np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False]],]
+                UseList[histoName]['Twins'] = [[np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False,0]],]
             UpdateHKLFdata(histoName)
             data['Histograms'] = UseList

trunk/GSASIIstrIO.py

@@ -2258 +2258 @@
                     if hapData['Babinet'][bab][1]:
                         hapVary.append(pfx+bab)
-                Twins = hapData.get('Twins',[[np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False]],])
+                Twins = hapData.get('Twins',[[np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False,0]],])
                 if len(Twins) == 1:
                     hapDict[pfx+'Flack'] = hapData.get('Flack',[0.,False])[0]

trunk/GSASIIstrMath.py

@@ -856 +856 @@
         H = np.squeeze(np.inner(H.T,TwinLaw))   #maybe array(blkSize,nTwins,3) or (blkSize,3)
         TwMask = np.any(H,axis=-1)
-        if TwinLaw.shape[0] > 1 and TwDict:
+        if TwinLaw.shape[0] > 1 and TwDict: #need np.inner(TwinLaw[?],TwDict[iref][i])*TwinInv[i]
             for ir in range(blkSize):
                 iref = ir+iBeg
@@ -1037 +1037 @@
                 dFdua[iref] = TwMask[:,np.newaxis,np.newaxis]*[SA[it]*(dfadua[it][0]+dfbdua[it][1])+SB[it]*(dfbdua[it][0]+dfadua[it][1]) for it in range(nTwin)]
                 dFdtw[iref] = TwMask*np.sum(fas,axis=0)**2+np.sum(fbs,axis=0)**2
-            else:
+            else:   #these are good for no twin single crystals
                 dFdfr[iref] = 2.*SA*(dfadfr[0]+dfbdfr[1])*Mdata/len(Uniq)+ \
                     2.*SB*(dfbdfr[0]+dfadfr[1])*Mdata/len(Uniq)