Changeset 744

Timestamp:

Aug 29, 2012 6:48:02 PM (11 years ago)

Author:

vondreele

Message:

a mod to Pawley estimate
fix wt fr calc issues
address memory issues

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIstruct.py (modified) (6 diffs)

trunk/GSASIIphsGUI.py

@@ -3843 +3843 @@
                     FWHM = max(0.001,G2pwd.getFWHM(pos,Inst))/2.
                     dx = xdata[0][indx+1]-xdata[0][indx]
-                    ref[6] = FWHM*xdata[1][indx]/dx
+                    ref[6] = FWHM*xdata[1][indx]*cosd(pos/2.)**3/dx
                     Lorenz = 1./(2.*sind(xdata[0][indx]/2.)**2*cosd(xdata[0][indx]/2.))           #Lorentz correction
                     pola,dIdPola = G2pwd.Polarization(Inst['Polariz.'],xdata[0][indx],Inst['Azimuth'])

trunk/GSASIIstruct.py

@@ -954 +954 @@
             print >>pFile,sigstr
             
+        General['Mass'] = 0.
         if Phase['General'].get('doPawley'):
             pawleyRef = Phase['Pawley ref']
@@ -965 +966 @@
         else:
             atomsSig = {}
-            General['Mass'] = 0.
             if General['Type'] == 'nuclear':
                 for i,at in enumerate(Atoms):
@@ -2652 +2652 @@
                     try:
                         pInd =pfx+'PWLref:%d'%(pawleyLookup[pfx+'%d,%d,%d'%(h,k,l)])
-#                        parmDict[pInd] = max(parmDict[pInd]/2.,parmDict[pInd])        
+                        parmDict[pInd] = max(parmDict[pInd]/2.,parmDict[pInd])        
                         refl[9] = parmDict[pInd]
                     except KeyError:
@@ -2805 +2805 @@
                         dMdpw[iBeg:iFin] = dervDict['int']/refl[9]
                         if parmDict[pIdx] < 0.:
-                            dMdpw[iBeg:iFin] = dervDict['int']/refl[9]
+                            dMdpw[iBeg:iFin] = 2.*dervDict['int']/refl[9]
                         if Ka2:
                             dMdpw[iBeg2:iFin2] += dervDict2['int']/refl[9]
                             if parmDict[pIdx] < 0.:
-                                dMdpw[iBeg2:iFin2] += dervDict['int']/refl[9]
+                                dMdpw[iBeg2:iFin2] += 2.*dervDict['int']/refl[9]
                         dMdv[idx] = dMdpw
                     except: # ValueError:
@@ -3011 +3011 @@
             xB = np.searchsorted(x,Limits[0])
             xF = np.searchsorted(x,Limits[1])
-            dMdvh = np.sqrt(W[xB:xF])*getPowderProfileDerv(parmdict,x[xB:xF],
+            dMdvh = getPowderProfileDerv(parmdict,x[xB:xF],
                 varylist,Histogram,Phases,calcControls,pawleyLookup)
+            Wt = np.sqrt(W[xB:xF])[np.newaxis,:]
+            Dy = dy[xB:xF][np.newaxis,:]
+            print 'Jacobian size: ',dMdvh.shape
+            dMdvh *= Wt
             if dlg:
                 dlg.Update(Histogram['wR'],newmsg='Hessian for histogram %d\nAll data Rw=%8.3f%s'%(hId,Histogram['wR'],'%'))[0]
             if len(Hess):
-                Vec += np.sum(dMdvh*np.sqrt(W[xB:xF])*dy[xB:xF],axis=1)
                 Hess += np.inner(dMdvh,dMdvh)
+                dMdvh *= Wt*Dy
+                Vec += np.sum(dMdvh,axis=1)
             else:
-                Vec = np.sum(dMdvh*np.sqrt(W[xB:xF])*dy[xB:xF],axis=1)
                 Hess = np.inner(dMdvh,dMdvh)
+                dMdvh *= Wt*Dy
+                Vec = np.sum(dMdvh,axis=1)
         elif 'HKLF' in histogram[:4]:
             Histogram = Histograms[histogram]
@@ -3184 +3190 @@
         GoOn = dlg.Update(Rw,newmsg='%s%8.3f%s'%('All data Rw =',Rw,'%'))[0]
         if not GoOn:
-            parmDict['saved values'] = values
+            parmdict['saved values'] = values
             raise Exception         #Abort!!
 #    pFunc = penaltyFxn(parmdict,varylist)