Changeset 1092 for trunk/GSASIIstrMath.py

Timestamp:

Oct 9, 2013 10:27:52 AM (10 years ago)

Author:

vondreele

Message:

remove GSASIIsolve - never will be used
put back matrix rescaling for v-cov matrix
add detail for penalty fxn output - still something wrong with this

File:

• trunk/GSASIIstrMath.py (modified) (12 diffs)

trunk/GSASIIstrMath.py

@@ -307 +307 @@
     pWt = []
     negWt = {}
+    pWsum = {}
     for phase in Phases:
         pId = Phases[phase]['pId']
@@ -323 +324 @@
             ['ChemComp','Sites'],['Texture','HKLs']]
         for name,rest in names:
+            pWsum[name] = 0.
             itemRest = phaseRest[name]
             if itemRest[rest] and itemRest['Use']:
@@ -341 +343 @@
                         pVals.append(obs-calc)
                         pWt.append(wt/esd**2)
+                        pWsum[name] += wt*((obs-calc)/esd)**2
                 elif name in ['Torsion','Rama']:
                     coeffDict = itemRest['Coeff']
@@ -355 +358 @@
                         pVals.append(obs-calc)
                         pWt.append(wt/esd**2)
+                        pWsum[name] += wt*((obs-calc)/esd)**2
                 elif name == 'ChemComp':
                     for i,[indx,factors,obs,esd] in enumerate(itemRest[rest]):
@@ -363 +367 @@
                         pVals.append(obs-calc)
                         pWt.append(wt/esd**2)                    
+                        pWsum[name] += wt*((obs-calc)/esd)**2
                 elif name == 'Texture':
                     SHkeys = textureData['SH Coeff'][1].keys()
@@ -379 +384 @@
                             pVals.append(Z1[ind[0]][ind[1]])
                             pWt.append(wt/esd1**2)
+                            pWsum[name] += wt*((obs-calc)/esd)**2
                         if ifesd2:
                             Z2 = 1.-Z
@@ -385 +391 @@
                                 pVals.append(Z1[ind[0]][ind[1]])
                                 pWt.append(wt/esd2**2)
+                                pWsum[name] += wt*((obs-calc)/esd)**2
          
     for item in varyList:
@@ -393 +400 @@
                 pVals.append(-parmDict[item])
                 pWt.append(negWt[pId])
+                pWsum[name] += negWt[pId]*(-parmDict[item])**2
     pVals = np.array(pVals)
     pWt = np.array(pWt)         #should this be np.sqrt?
-    return pNames,pVals,pWt
+    return pNames,pVals,pWt,pWsum
     
 def penaltyDeriv(pNames,pVal,HistoPhases,parmDict,varyList):
@@ -1704 +1712 @@
             dMdv = np.sqrt(wtFactor)*dMdvh
             
-    pNames,pVals,pWt = penaltyFxn(HistoPhases,parmDict,varylist)
+    pNames,pVals,pWt,pWsum = penaltyFxn(HistoPhases,parmDict,varylist)
     if np.any(pVals):
         dpdv = penaltyDeriv(pNames,pVals,HistoPhases,parmDict,varylist)
@@ -1722 +1730 @@
     :returns: Vec,Hess where Vec is the least-squares vector and Hess is the Hessian
     '''
-    'Needs a doc string'
     parmDict.update(zip(varylist,values))
     G2mv.Dict2Map(parmDict,varylist)
@@ -1850 +1857 @@
         else:
             continue        #skip non-histogram entries
-    pNames,pVals,pWt = penaltyFxn(HistoPhases,parmDict,varylist)
+    pNames,pVals,pWt,pWsum = penaltyFxn(HistoPhases,parmDict,varylist)
     if np.any(pVals):
         dpdv = penaltyDeriv(pNames,pVals,HistoPhases,parmDict,varylist)
@@ -1992 +1999 @@
             dlg.Destroy()
             raise Exception         #Abort!!
-    pDict,pVals,pWt = penaltyFxn(HistoPhases,parmDict,varylist)
+    pDict,pVals,pWt,pWsum = penaltyFxn(HistoPhases,parmDict,varylist)
     if np.any(pVals):
         pSum = np.sum(pWt*pVals**2)
-        print 'Penalty function: %.3f on %d terms'%(pSum,len(pVals))
+        for name in pWsum:
+            print '  Penalty function for %s = %.3f'%(name,pWsum[name])
+        print 'Total penalty function: %.3f on %d terms'%(pSum,len(pVals))
         Nobs += len(pVals)
         M = np.concatenate((M,np.sqrt(pWt)*pVals))