Changeset 3789

Timestamp:

Jan 19, 2019 8:38:49 PM (5 years ago)

Author:

toby

Message:

fix transpose error for lattice constraints

Location:

trunk

Files:

• GSASIIconstrGUI.py (modified) (6 diffs)
• GSASIIstrIO.py (modified) (1 diff)

trunk/GSASIIconstrGUI.py

@@ -1326 +1326 @@
     UseList = newPhase['Histograms']
     detTrans = np.abs(nl.det(Trans))
-    nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
-    
     opId = oldPhase['pId']
     npId = newPhase['pId']
@@ -1334 +1332 @@
     oSGData = oldPhase['General']['SGData']
     nSGData = newPhase['General']['SGData']
-    oAcof = G2lat.cell2A(oldPhase['General']['Cell'][1:7])
-    nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
+    #oAcof = G2lat.cell2A(oldPhase['General']['Cell'][1:7])
+    #nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
     item = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
     if not item:
@@ -1341 +1339 @@
         return
     constraints = G2frame.GPXtree.GetItemPyData(item)
-    parmDict = {}
-    varyList = []
     xnames = ['dAx','dAy','dAz']
     # constraints on matching atom params between phases
@@ -1416 +1412 @@
         #how do I do Uij's for most Trans?
         
-    T = nl.inv(Trans)
+    T = nl.inv(Trans).T
     conMat = [
         [T[0,0]**2,T[0,1]**2,T[0,2]**2,T[0,0]*T[0,1],T[0,0]*T[0,2],T[0,1]*T[0,2]],
@@ -1423 +1419 @@
         [2.*T[0,0]*T[1,0],2.*T[0,1]*T[1,1],2.*T[0,2]*T[1,2],T[0,0]*T[1,1]+T[0,1]*T[1,0],T[0,0]*T[1,2]+T[0,2]*T[1,0],T[0,1]*T[1,2]+T[0,2]*T[1,1]],
         [2.*T[0,0]*T[2,0],2.*T[0,1]*T[2,1],2.*T[0,2]*T[2,2],T[0,0]*T[2,1]+T[0,1]*T[2,0],T[0,0]*T[2,2]+T[0,2]*T[2,0],T[0,1]*T[2,2]+T[0,2]*T[2,1]],
-        [2.*T[1,0]*T[2,0],2.*T[1,1]*T[2,1],2.*T[1,2]*T[2,2],T[1,0]*T[2,1]+T[1,1]*T[2,0],T[1,0]*T[2,2]+T[1,2]*T[2,0],T[1,1]*T[2,2]+T[1,2]*T[2,1]]]
+        [2.*T[1,0]*T[2,0],2.*T[1,1]*T[2,1],2.*T[1,2]*T[2,2],T[1,0]*T[2,1]+T[1,1]*T[2,0],T[1,0]*T[2,2]+T[1,2]*T[2,0],T[1,1]*T[2,2]+T[1,2]*T[2,1]]
+        ]
     # Gnew = conMat * A: 
 #         T00**2*a0  T01**2*a1 T02**2*a2 T00*T01*a3    T00*T02*a4    T01*T02*a5 
@@ -1445 +1442 @@
         multDict = {}
         for iAorg in range(6):
-            cA = conMat[iAorg][iAnew] # coeff for A[i] in constraint matrix
+            cA = conMat[iAnew][iAorg] # coeff for A[i] in constraint matrix
             if abs(cA) < 1.e-8: continue
             parm = SetUniqAj(opId,iAorg,oSGData) # translate to unique A[i] in original cell

trunk/GSASIIstrIO.py

@@ -697 +697 @@
                     
 def cellVary(pfx,SGData): 
-    'needs a doc string'
+    '''Creates equivalences for a phase based on the Laue class.
+    Returns a list of A tensor terms that are non-zero.
+    '''
     if SGData['SGLaue'] in ['-1',]:
         return [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A3',pfx+'A4',pfx+'A5']