Changeset 299 for trunk/GSASIIpwd.py

Timestamp:

Jun 10, 2011 4:17:35 AM (12 years ago)

Author:

vondreele

Message:

Add progress bar to peak fit

File:

• trunk/GSASIIpwd.py (modified) (2 diffs)

trunk/GSASIIpwd.py

@@ -724 +724 @@
             print '%s'%(('Peak'+str(i+1)).center(8)),ptstr
             
-    def errPeakProfile(values, xdata, ydata, weights, parmdict, varylist,bakType):        
+    def errPeakProfile(values, xdata, ydata, weights, parmdict, varylist,bakType,dlg):        
         parmdict.update(zip(varylist,values))
-        return np.sqrt(weights)*(ydata-getPeakProfile(parmdict,xdata,varylist,bakType))
+        M = np.sqrt(weights)*(ydata-getPeakProfile(parmdict,xdata,varylist,bakType))
+        Rwp = min(100.,np.sqrt(np.sum(M**2)/np.sum(weights*ydata**2))*100.)
+        if dlg:
+            dlg.Update(Rwp,newmsg='%s%8.3f%s'%('Peak fit Rwp =',Rwp,'%'))
+        return M
         
     x,y,w,yc,yb,yd = data               #these are numpy arrays!
@@ -743 +747 @@
         values =  np.array(ValuesOut(parmDict, varyList))
         if FitPgm == 'LSQ':
-            result = so.leastsq(errPeakProfile,values,
-                args=(x[xBeg:xFin],y[xBeg:xFin],w[xBeg:xFin],parmDict,varyList,bakType),full_output=True)
+            dlg = wx.ProgressDialog('Residual','Peak fit Rwp = ',101.0, 
+            style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_REMAINING_TIME)
+            screenSize = wx.ClientDisplayRect()
+            Size = dlg.GetSize()
+            dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
+            try:
+                result = so.leastsq(errPeakProfile,values,
+                    args=(x[xBeg:xFin],y[xBeg:xFin],w[xBeg:xFin],parmDict,varyList,bakType,dlg),full_output=True)
+            finally:
+                dlg.Destroy()
             runtime = time.time()-begin    
             print 'Number of function calls:',result[2]['nfev'],' Number of observations: ',xFin-xBeg,' Number of parameters: ',len(varyList)
             print "%s%8.3f%s " % ('fitpeak time =',runtime,'s')
             ValuesIn(parmDict, varyList, result[0])
-            chisq = np.sum(errPeakProfile(result[0],x[xBeg:xFin],y[xBeg:xFin],w[xBeg:xFin],parmDict,varyList,bakType)**2)
+            chisq = np.sum(errPeakProfile(result[0],x[xBeg:xFin],y[xBeg:xFin],w[xBeg:xFin],parmDict,varyList,bakType,0)**2)
             Rwp = np.sqrt(chisq/np.sum(w[xBeg:xFin]*y[xBeg:xFin]**2))*100.      #to %
             GOF = chisq/(xFin-xBeg-len(varyList))