Changeset 1896

Timestamp:

Jun 18, 2015 1:25:47 PM (8 years ago)

Author:

vondreele

Message:

add auto constraint for TwinFr? sum = 1.0
fix TwinFr? derivative - now OK & works

Location:

trunk

Files:

• GSASIIstrIO.py (modified) (1 diff)
• GSASIIstrMain.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (2 diffs)

trunk/GSASIIstrIO.py

@@ -201 +201 @@
         print G2mv.VarRemapShow(varyList,True)
     return errmsg, warnmsg
+    
+def makeTwinFrConstr(Phases,Histograms,hapVary):
+    TwConstr = []
+    TwFixed = []
+    for Phase in Phases:
+        pId = Phases[Phase]['pId']
+        for Histogram in Phases[Phase]['Histograms']:
+            hId = Histograms[Histogram]['hId']
+            phfx = '%d:%d:'%(pId,hId)
+            if phfx+'TwinFr:0' in hapVary:
+                TwFixed.append('1.0')     #constraint value
+                nTwin = len(Phases[Phase]['Histograms'][Histogram]['Twins'])
+                TwConstr.append({phfx+'TwinFr:'+str(i):'1.0' for i in range(nTwin)})
+    return TwConstr,TwFixed   
     
 def GetRestraints(GPXfile):

trunk/GSASIIstrMain.py

@@ -164 +164 @@
     calcControls['maxSSwave'] = maxSSwave
     hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,Histograms,pFile=printFile)
+    TwConstr,TwFixed = G2stIO.makeTwinFrConstr(Phases,Histograms,hapVary)
+    constrDict += TwConstr
+    fixedList += TwFixed
     calcControls.update(controlDict)
     histVary,histDict,controlDict = G2stIO.GetHistogramData(Histograms,pFile=printFile)

trunk/GSASIIstrMath.py

@@ -1019 +1019 @@
                 dFdui[iref] = [SA[it]*(dfadui[0][it]+dfbdui[1][it])+SB[it]*(dfbdui[0][it]+dfadui[1][it]) for it in range(nTwin)]
                 dFdua[iref] = [SA[it]*(dfadua[it][0]+dfbdua[it][1])+SB[it]*(dfbdua[it][0]+dfadua[it][1]) for it in range(nTwin)]
-                dFdtw[iref] = 2.*SA+2.*SB
+                dFdtw[iref] = np.sum(fas,axis=0)**2+np.sum(fbs,axis=0)**2
             else:
                 dFdfr[iref] = 2.*SA*(dfadfr[0]+dfbdfr[1])*Mdata/len(Uniq)+ \
@@ -1062 +1062 @@
     if nTwin > 1:
         for i in range(nTwin):
-            dFdvDict[phfx+'TwinFr:'+str(i)] = dFdtw.T[i]
+            dFdvDict[phfx+'TwinFr:'+str(i)] = dFdtw.T[i]/4.
     return dFdvDict