Changeset 2182

Timestamp:

Mar 23, 2016 8:56:54 AM (8 years ago)

Author:

vondreele

Message:

change selected area diffr multiplier to be pwrs of 2
change layer width default & ranges to reflect DIFFaX limits
fix some "remaining" bugs in stacking GUI - seems OK now
add CalcStackingSADP for future DIFFaX replacement

Location:

trunk

Files:

• GSASIIgrid.py (modified) (2 diffs)
• GSASIIphsGUI.py (modified) (9 diffs)
• GSASIIpwd.py (modified) (3 diffs)

trunk/GSASIIgrid.py

@@ -505 +505 @@
         self.lmax = '2'
         self.lmaxChoice = [str(i+1) for i in range(6)]
-        self.mult = '2'
-        self.multChoice = [str(i+1) for i in range(15)]
+        self.mult = '1'
+        self.multChoice = [str(2**i) for i in range(10)]
         self.Draw()
         
@@ -574 +574 @@
     def GetSelection(self):
         if 'powder' in self.calcType:
-            return '0\n0\n3\n',''
+            return '0\n0\n3\n','',''
         elif 'selected' in self.calcType:
             return '0\n0\n4\n1\n%d\n%d\n16\n1\n%d\n0\nend\n'%    \

trunk/GSASIIphsGUI.py

@@ -430 +430 @@
                             if 'Layers' not in data:
                                 data['Layers'] = {'Laue':'-1','Cell':[False,1.,1.,1.,90.,90.,90,1.],
-                                    'Width':[[10.,10.],[False,False]],'Toler':0.01,'AtInfo':{},
+                                    'Width':[[1.,1.],[False,False]],'Toler':0.01,'AtInfo':{},
                                     'Layers':[],'Stacking':[],'Transitions':[]}
                             G2frame.layerData = wx.ScrolledWindow(G2frame.dataDisplay)
@@ -2510 +2510 @@
                 id = Indx[Obj]
                 try:
-                    Layers['Width'][0][id] = float(Obj.GetValue())
+                    Layers['Width'][0][id] = max(0.005,min(1.0,float(Obj.GetValue())))
                 except ValueError:
                     pass
@@ -2525 +2525 @@
             widthSizer = wx.BoxSizer(wx.HORIZONTAL)
             for i in range(2):
-                widthSizer.Add(wx.StaticText(layerData,label=' layer width(%s) \xb5m: '%(Labels[i])),0,WACV)
+                widthSizer.Add(wx.StaticText(layerData,label=' layer width(%s) (<= 1\xb5m): '%(Labels[i])),0,WACV)
                 widthVal = wx.TextCtrl(layerData,value='%.3f'%(widths[i]),style=wx.TE_PROCESS_ENTER)
                 widthVal.Bind(wx.EVT_TEXT_ENTER,OnWidthChange)        
@@ -2551 +2551 @@
             
         def OnImportLayer(event):
+            print 'Import atoms for a layer - TBD'
             #from where? DIFFaX files? other phases? NB: transformation issues
             event.Skip()
@@ -2671 +2672 @@
                     rowLabels.append(Xname)
                     if transArray[Yi][Xi][0] > 0.:
-                        allowedTrans.append([str(Yi+1),str(Xi+1)])
+                        Layers['allowedTrans'].append([str(Yi+1),str(Xi+1)])
                 transTable = G2G.Table(table,rowLabels=rowLabels,colLabels=transLabels,types=transTypes)
                 transGrid = G2G.GSGrid(layerData)
@@ -2792 +2793 @@
                 if len(Slist) < 2:
                     stack = 'Error in sequence - too short!'
-                OKlist = [Slist[i:i+2] in allowedTrans for i in range(len(Slist[:-1]))]
+                OKlist = [Slist[i:i+2] in Layers['allowedTrans'] for i in range(len(Slist[:-1]))]
                 if all(OKlist):
                     data['Layers']['Stacking'][2] = stack
@@ -2815 +2816 @@
                 numLayers.Bind(wx.EVT_KILL_FOCUS,OnNumLayers)
                 topLine.Add(numLayers,0,WACV)
+                stackSizer.Add(topLine)
             elif Layers['Stacking'][0] == 'explicit':
                 topLine.Add(wx.StaticText(layerData,label=' layer sequence: '),0,WACV)
@@ -2846 +2848 @@
         Layers = data['Layers']
         layerNames = []
-        allowedTrans = []
+        Layers['allowedTrans'] = []
         if len(Layers['Layers']):
             layerNames = [layer['Name'] for layer in Layers['Layers']]
@@ -2964 +2966 @@
         else:   #selected area
             G2pwd.StackSim(data['Layers'],ctrls)
+#            G2pwd.CalcStackingSADP(data['Layers'])
         wx.CallAfter(UpdateLayerData)
         

trunk/GSASIIpwd.py

@@ -1739 +1739 @@
 
 def StackSim(Layers,ctrls,HistName='',scale=0.,background={},limits=[],inst={},profile=[]):
-    '''Simulate powder pattern from stacking faults using DIFFaX
+    '''Simulate powder or selected area diffraction pattern from stacking faults using DIFFaX
     
     param: Layers dict: 'Laue':'-1','Cell':[False,1.,1.,1.,90.,90.,90,1.],
@@ -1758 +1758 @@
         if 'bin' in name:
             DIFFaX = name+'/DIFFaX.exe'
+            print ' Execute ',DIFFaX
             break
     # make form factor file that DIFFaX wants - atom types are GSASII style
@@ -1909 +1910 @@
     os.remove('GSASII-DIFFaX.dat')
     
+def CalcStackingSADP(Layers):
+    
+    def getXY_HK(hk,Layers):
+        XY_HK = {}
+        for layer in Layers['Layers']:
+            if not layer['SameAs']:     #a real layer
+                XY_HK[layer['Name']] = np.inner(hk,np.array([atom[2:4] for atom in layer['Atoms']]))*2.*np.pi
+        return XY_HK
+        
+    def getDXY_HK(hk,Trans,detune):
+        N = Trans.shape[0]
+        DXY_HK = np.zeros((N,N),dtype='cfloat')
+        Lphi = np.zeros((N,N),dtype='cfloat')
+        for iY in range(N):
+            for iX in range(N):
+                if [str(iY+1),str(iX+1)] in Layers['allowedTrans']:
+                    dot = 2.*np.pi*np.inner(hk,Trans[iY,iX,1:3])
+                    Lphi[iY,iX] = complex(np.cos(dot),np.sin(dot))
+                    DXY_HK[iY][iX] = detune*Trans[iY,iX,0]*Lphi[iY,iX]
+        return DXY_HK,Lphi
+                    
+                    
+    
+    sadpSize = 256
+    G,g = G2lat.cell2Gmat(Layers['Cell'][1:7])  #recip/real met. tensors
+    A = G2lat.Gmat2A(G)
+    lmax = float(Layers['Sadp']['Lmax'])
+    Smax = G2lat.calc_rDsq([0.,0.,lmax],A)
+    plane = Layers['Sadp']['Plane']
+    if plane == 'h0l':
+        hkmax = int(lmax*np.sqrt(A[2]/A[0]))
+    elif plane == '0kl':
+        hkmax = int(lmax*np.sqrt(A[2]/A[1]))
+    elif plane == 'hhl':
+        hkmax = int(lmax*np.sqrt(A[2]/(A[0]+A[1]+A[5])))
+    elif plane == 'h-hl':
+        hkmax = int(lmax*np.sqrt(A[2]/(A[0]+A[1]-A[5])))
+    dl = 2.*lmax/sadpSize
+    Trans = []
+    for Ytrans in Layers['Transitions']:
+        Trans.append([trans[:4] for trans in Ytrans])   #get just the numbers
+    Trans = np.array(Trans,dtype='float')
+    N = np.sqrt(Trans.shape[0])
+    lmax -= 0.5*dl  #shift lmax to avoid l=0
+    lmin = -lmax
+    sadpBlock = sadpSize
+    if Layers['Laue'] not in ['-1','2/m(c)','-3','-3m','axial']:
+        lmin = -0.5*dl
+        sadpBlock /= 2
+#start
+    cnt = 0
+    Names = [layer['Name'] for layer in Layers['Layers']]
+    Nlayers = len(Names)
+    detune = 1.0-0.001
+    for i in range(hkmax+1):
+        if plane == 'h0l':
+            hk = np.array([i,0])
+        elif plane == '0kl':
+            hk = np.array([0,i])
+        elif lane == 'hhl':
+            hk = np.array([i,i])
+        else:
+            hk = np.array([i,-i])
+        print ' h = %d k = %d'%(hk[0],hk[1])
+        XY_HK = getXY_HK(hk,Layers)                 #good
+        DXY_HK,Lphi = getDXY_HK(hk,Trans,detune)    #good
+             
+        
+        
+    
+    
+    
 #testing data
 NeedTestData = True