Changeset 4080

Timestamp:

Aug 7, 2019 11:35:30 AM (4 years ago)

Author:

vondreele

Message:

fix to ellipsoid size math & GUI revisions

Location:

trunk

Files:

• GSASIIddataGUI.py (modified) (3 diffs)
• GSASIIpwd.py (modified) (1 diff)

trunk/GSASIIddataGUI.py

@@ -28 +28 @@
 import GSASIIctrlGUI as G2G
 import numpy as np
+import numpy.linalg as nl
 
 WACV = wx.ALIGN_CENTER_VERTICAL
@@ -178 +179 @@
                 pass
             Obj.SetValue("%.5f"%(UseList[G2frame.hist]['Size'][4][pid]))          #reset in case of error
+            wx.CallAfter(UpdateDData,G2frame,DData,data,G2frame.hist)
         else:
             try:
@@ -405 +407 @@
             dataSizer.Add(sizeVal,0,WACV|wx.BOTTOM,5)
         return dataSizer
-        
+
     def EllSizeDataSizer():
         parms = zip(['S11','S22','S33','S12','S13','S23'],UseList[G2frame.hist]['Size'][4],
             UseList[G2frame.hist]['Size'][5],range(6))
-        dataSizer = wx.FlexGridSizer(0,6,5,5)
-        for Pa,val,ref,Id in parms:
+        dataSizer = wx.BoxSizer(wx.VERTICAL)
+        # dataSizer = wx.FlexGridSizer(0,6,5,5)
+        matrixSizer = wx.FlexGridSizer(0,6,5,5)
+        Sij = []
+        for Pa,val,ref,id in parms:
             sizeRef = wx.CheckBox(DData,wx.ID_ANY,label=Pa)
             sizeRef.thisown = False
             sizeRef.SetValue(ref)
-            Indx[sizeRef.GetId()] = [G2frame.hist,Id]
+            Indx[sizeRef.GetId()] = [G2frame.hist,id]
             sizeRef.Bind(wx.EVT_CHECKBOX, OnSizeRef)
-            dataSizer.Add(sizeRef,0,WACV)
-#        azmthOff = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,data,'azmthOff',nDig=(10,2),typeHint=float,OnLeave=OnAzmthOff)
+            # dataSizer.Add(sizeRef,0,WACV)
+            matrixSizer.Add(sizeRef,0,WACV)
+    #        azmthOff = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,data,'azmthOff',nDig=(10,2),typeHint=float,OnLeave=OnAzmthOff)
             sizeVal = wx.TextCtrl(DData,wx.ID_ANY,'%.3f'%(val),style=wx.TE_PROCESS_ENTER)
-            Indx[sizeVal.GetId()] = [G2frame.hist,Id]
+            # Create Sij matrix
+            Sij += [val]
+            Indx[sizeVal.GetId()] = [G2frame.hist,id]
             sizeVal.Bind(wx.EVT_TEXT_ENTER,OnSizeVal)
             sizeVal.Bind(wx.EVT_KILL_FOCUS,OnSizeVal)
-            dataSizer.Add(sizeVal,0,WACV)
+            # dataSizer.Add(sizeVal,0,WACV)
+            matrixSizer.Add(sizeVal,0,WACV)
+        dataSizer.Add(matrixSizer, 0, WACV)
+        Esize,Rsize = nl.eigh(G2lat.U6toUij(np.asarray(Sij)))
+        lengths = Esize
+        G,g = G2lat.cell2Gmat(data['General']['Cell'][1:7])       #recip & real metric tensors
+        GA,GB = G2lat.Gmat2AB(G)    #Orthogonalization matricies
+        hkls = [x/(sum(x**2)**0.5) for x in np.dot(Rsize, GA)]
+        Ids = np.argsort(lengths)
+        dataSizer.Add(wx.StaticText(DData,label=' Principal ellipsoid components:'),0,WACV)
+        compSizer = wx.FlexGridSizer(3,3,5,5)
+        Axes = [' Short Axis:',' Middle Axis:',' Long Axis:']
+        for Id in Ids:
+            compSizer.Add(wx.StaticText(DData,label=Axes[Id]),0,WACV)
+            compSizer.Add(wx.StaticText(DData,label='(%.3f, %.3f, %.3f) '%(hkls[Id][0], hkls[Id][1], hkls[Id][2])),0,WACV)
+            compSizer.Add(wx.StaticText(DData,label='Length: %.3f'%lengths[Id]),0,WACV)
+        dataSizer.Add(compSizer)
         return dataSizer
         

trunk/GSASIIpwd.py

@@ -1112 +1112 @@
 
 def ellipseSize(H,Sij,GB):
-    'needs a doc string'
+    'Implements r=1/sqrt(sum((1/S)*(q.v)^2) per note from Alexander Brady'
     HX = np.inner(H.T,GB)
     lenHX = np.sqrt(np.sum(HX**2))
     Esize,Rsize = nl.eigh(G2lat.U6toUij(Sij))            
-    R = np.inner(HX/lenHX,Rsize)*Esize         #want column length for hkl in crystal
-    lenR = np.sqrt(np.sum(R**2))
+    R = np.inner(HX/lenHX,Rsize)**2*Esize         #want column length for hkl in crystal
+    lenR = 1./np.sqrt(np.sum(R))
     return lenR