Changeset 2838 for trunk/GSASIIstrMath.py

Timestamp:

May 24, 2017 2:32:22 PM (6 years ago)

Author:

vondreele

Message:

add a bit of printing to LS & show no. of penalty fxns

File:

• trunk/GSASIIstrMath.py (modified) (19 diffs)

trunk/GSASIIstrMath.py

@@ -306 +306 @@
     negWt = {}
     pWsum = {}
+    pWnum = {}
     for phase in Phases:
         pId = Phases[phase]['pId']
@@ -325 +326 @@
         for name,rest in names:
             pWsum[name] = 0.
+            pWnum[name] = 0
             itemRest = phaseRest[name]
             if itemRest[rest] and itemRest['Use']:
@@ -344 +346 @@
                         pWt.append(wt/esd**2)
                         pWsum[name] += wt*((obs-calc)/esd)**2
+                        pWnum[name] += 1
                 elif name in ['Torsion','Rama']:
                     coeffDict = itemRest['Coeff']
@@ -359 +362 @@
                         pWt.append(wt/esd**2)
                         pWsum[name] += wt*(restr/esd)**2
+                        pWnum[name] += 1
                 elif name == 'ChemComp':
                     for i,[indx,factors,obs,esd] in enumerate(itemRest[rest]):
@@ -368 +372 @@
                         pWt.append(wt/esd**2)                    
                         pWsum[name] += wt*((obs-calc)/esd)**2
+                        pWnum[name] += 1
                 elif name == 'Texture':
                     SHkeys = textureData['SH Coeff'][1].keys()
@@ -385 +390 @@
                             pWt.append(wt/esd1**2)
                             pWsum[name] += wt*(-Z1[ind[0]][ind[1]]/esd1)**2
+                            pWnum[name] += 1
                         if ifesd2:
                             Z2 = 1.-Z
@@ -392 +398 @@
                                 pWt.append(wt/esd2**2)
                                 pWsum[name] += wt*(Z2/esd2)**2
+                                pWnum[name] += 1
         
     for phase in Phases:
@@ -400 +407 @@
         cell = General['Cell'][1:7]
         pWsum[name] = 0.0
+        pWnum[name] = 0
         for hist in Phases[phase]['Histograms']:
             if not Phases[phase]['Histograms'][hist]['Use']:
@@ -427 +435 @@
                             pWt.append(wt)
                             pWsum[name] += wt*(Y[ind])**2
+                            pWnum[name] += 1
     pWsum['PWLref'] = 0.
+    pWnum[name] = 0
     for item in varyList:
         if 'PWLref' in item and parmDict[item] < 0.:
@@ -436 +446 @@
                 pWt.append(negWt[pId])
                 pWsum['PWLref'] += negWt[pId]*(parmDict[item])**2
+                pWnum[name] += 1
     pVals = np.array(pVals)
     pWt = np.array(pWt)         #should this be np.sqrt?
-    return pNames,pVals,pWt,pWsum
+    return pNames,pVals,pWt,pWsum,pWnum
     
 def penaltyDeriv(pNames,pVal,HistoPhases,calcControls,parmDict,varyList):
@@ -710 +721 @@
 #reflection processing begins here - big arrays!
     iBeg = 0
+    time0 = time.time()
     while iBeg < nRef:
         iFin = min(iBeg+blkSize,nRef)
@@ -795 +807 @@
                     refl.T[7] = np.copy(refl.T[9])                
                     refl.T[10] = atan2d(fbs[0],fas[0])  #ignore f' & f"
-#        GSASIIpath.IPyBreak()
 #                refl.T[10] = atan2d(np.sum(fbs,axis=0),np.sum(fas,axis=0)) #include f' & f"
         iBeg += blkSize
-#    print ' %d sf time %.4f\r'%(nRef,time.time()-time0)
+#    print 'sf time %.4f, nref %d, blkSize %d'%(time.time()-time0,nRef,blkSize)
     
 def StructureFactorDerv2(refDict,G,hfx,pfx,SGData,calcControls,parmDict):
@@ -849 +860 @@
     if not SGData['SGInv'] and 'S' in calcControls[hfx+'histType'] and phfx+'Flack' in parmDict:
         Flack = 1.-2.*parmDict[phfx+'Flack']
-#    time0 = time.time()
+    time0 = time.time()
 #reflection processing begins here - big arrays!
     iBeg = 0
@@ -940 +951 @@
 #        GSASIIpath.IPyBreak()
         iBeg += blkSize
-#    print ' %d derivative time %.4f\r'%(nRef,time.time()-time0)
+#    print 'derv time %.4f, nref %d, blkSize %d'%(time.time()-time0,nRef,blkSize)
         #loop over atoms - each dict entry is list of derivatives for all the reflections
     for i in range(len(Mdata)):
@@ -3099 +3110 @@
             else:
                 StructureFactor2(refDict,G,hfx,pfx,SGData,calcControls,parmDict)
-#            print 'sf calc time: %.3fs'%(time.time()-time0)
         badPeak = False
         for iref,refl in enumerate(refDict['RefList']):
@@ -3572 +3582 @@
                     for item in ['BabA','BabU']:
                         if phfx+item in varylist:
-                            dMdvh[varylist.index(phfx+item)][iref] = w*dFdvDict[pfx+item][iref]*parmDict[phfx+'Scale']*ref[11+im]
+                            dMdvh[varylist.index(phfx+item)][iref] = w*dFdvDict[phfx+item][iref]*parmDict[phfx+'Scale']*ref[11+im]
                         elif phfx+item in dependentVars:
-                            depDerivDict[phfx+item][iref] = w*dFdvDict[pfx+item][iref]*parmDict[phfx+'Scale']*ref[11+im]
+                            depDerivDict[phfx+item][iref] = w*dFdvDict[phfx+item][iref]*parmDict[phfx+'Scale']*ref[11+im]
     else:   #F refinement
         for iref,ref in enumerate(refDict['RefList']):
@@ -3653 +3663 @@
             
     GetFobsSq(Histograms,Phases,parmDict,calcControls)
-    pNames,pVals,pWt,pWsum = penaltyFxn(HistoPhases,calcControls,parmDict,varylist)
+    pNames,pVals,pWt,pWsum,pWnum = penaltyFxn(HistoPhases,calcControls,parmDict,varylist)
     if np.any(pVals):
         dpdv = penaltyDeriv(pNames,pVals,HistoPhases,calcControls,parmDict,varylist)
@@ -3730 +3740 @@
             continue        #skip non-histogram entries
     GetFobsSq(Histograms,Phases,parmDict,calcControls)
-    pNames,pVals,pWt,pWsum = penaltyFxn(HistoPhases,calcControls,parmDict,varylist)
+    pNames,pVals,pWt,pWsum,pWnum = penaltyFxn(HistoPhases,calcControls,parmDict,varylist)
     if np.any(pVals):
         dpdv = penaltyDeriv(pNames,pVals,HistoPhases,calcControls,parmDict,varylist)
@@ -3958 +3968 @@
             dlg.Destroy()
             raise G2obj.G2Exception('User abort')         #Abort!!
-    pDict,pVals,pWt,pWsum = penaltyFxn(HistoPhases,calcControls,parmDict,varylist)
+    pDict,pVals,pWt,pWsum,pWnum = penaltyFxn(HistoPhases,calcControls,parmDict,varylist)
     if len(pVals):
         pSum = np.sum(pWt*pVals**2)
         for name in pWsum:
             if pWsum[name]:
-                print '  Penalty function for %8s = %12.5g'%(name,pWsum[name])
+                print '  Penalty function for %5d %8ss = %12.5g'%(pWnum[name],name,pWsum[name])
         print 'Total penalty function: %12.5g on %d terms'%(pSum,len(pVals))
         Nobs += len(pVals)