Changeset 3790 for trunk/GSASIIconstrGUI.py

Timestamp:

Jan 19, 2019 9:42:46 PM (4 years ago)

Author:

toby

Message:

make sure off-diagonal terms that must compute as 0 are fixed

File:

• trunk/GSASIIconstrGUI.py (modified) (4 diffs)

trunk/GSASIIconstrGUI.py

@@ -1411 +1411 @@
             
         #how do I do Uij's for most Trans?
-        
+
+    # constraints on lattice parameters between phases
     T = nl.inv(Trans).T
     conMat = [
@@ -1437 +1438 @@
     # Gnew = (Tr.T*G)*Tr
     
+    #print('old A',G2lat.cell2A(oldPhase['General']['Cell'][1:7]))
+    #print('new A',G2lat.cell2A(newPhase['General']['Cell'][1:7]))
     for iAnew,Asi in enumerate(['A0','A1','A2','A3','A4','A5']): # loop through A[i] for new cell
         Nparm = str(npId) + '::' + Asi
-        if Nparm != SetUniqAj(npId,iAnew,nSGData): continue # skip if already constrainted
+        if Nparm != SetUniqAj(npId,iAnew,nSGData):
+            continue # skip: Ai constrained from Aj or must be zero
         multDict = {}
         for iAorg in range(6):
@@ -1445 +1449 @@
             if abs(cA) < 1.e-8: continue
             parm = SetUniqAj(opId,iAorg,oSGData) # translate to unique A[i] in original cell
-            if not parm: continue
+            if not parm: continue # must be zero
             # sum coeff
             if parm in multDict:
@@ -1455 +1459 @@
         for i in multDict:
             maxMult = max(maxMult,abs(multDict[i]))
-        if maxMult <= 0: continue
-            
-        # create constraint (if needed) or equivalence
-        if len(multDict) == 1:
+        if maxMult <= 0:  # Nparm computes as zero; Fix this parameter
+            constraints['Phase'] += [[
+                [0.0,G2obj.G2VarObj(Nparm)],
+                None,None,'h']]
+        elif len(multDict) == 1:        # create equivalence
             key = list(multDict.keys())[0]
-            constr = [
+            constraints['Phase'] += [[
                 [1.0,G2obj.G2VarObj(key)],
                 [multDict[key],G2obj.G2VarObj(Nparm)],
-                None,None,'e']
-        else:
+                None,None,'e']]
+        else:                           # create constraint
             constr = [[-1.0,G2obj.G2VarObj(Nparm)]]
             for key in multDict:
                 constr += [[multDict[key],G2obj.G2VarObj(key)]]
             constr += [0.0,None,'c']
-        constraints['Phase'] += [constr]
+            constraints['Phase'] += [constr]
     
     # constraints on HAP Scale, etc.