Changeset 335 for trunk/GSASIIpwd.py


Ignore:
Timestamp:
Jul 7, 2011 1:53:57 PM (11 years ago)
Author:
vondreele
Message:

Add delete Pawley list; scratch "leBail" from things
mods to texture display stuff
refactor instrument parameters GUI as sizer based - no grid table
some mods to peak fit output

File:
1 edited

Legend:

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  • trunk/GSASIIpwd.py

    r315 r335  
    760760                dlg.Destroy()
    761761            runtime = time.time()-begin   
    762             print 'Number of function calls:',result[2]['nfev'],' Number of observations: ',xFin-xBeg,' Number of parameters: ',len(varyList)
    763             print "%s%8.3f%s " % ('fitpeak time =',runtime,'s')
     762            chisq = np.sum(result[2]['fvec']**2)
     763            ncyc = int(result[2]['nfev']/len(varyList))
    764764            ValuesIn(parmDict, varyList, result[0])
    765             chisq = np.sum(errPeakProfile(result[0],x[xBeg:xFin],y[xBeg:xFin],w[xBeg:xFin],parmDict,varyList,bakType,0)**2)
    766765            Rwp = np.sqrt(chisq/np.sum(w[xBeg:xFin]*y[xBeg:xFin]**2))*100.      #to %
    767766            GOF = chisq/(xFin-xBeg-len(varyList))
    768             print "%s%7.2f%s%12.6g%s%6.2f" % ('Rwp = ',Rwp,'%, chi**2 = ',chisq,' reduced chi**2 = ',GOF)
     767            print 'Number of function calls:',result[2]['nfev'],' Number of observations: ',xFin-xBeg,' Number of parameters: ',len(varyList)
     768            print 'fitpeak time = %8.3fs, %8.3fs/cycle'%(runtime,runtime/ncyc)
     769            print 'Rwp = %7.2f%%, chi**2 = %12.6g, reduced chi**2 = %6.2f'%(Rwp,chisq,GOF)
    769770            try:
    770771                sig = np.sqrt(np.diag(result[1])*GOF)
     
    773774                break                   #refinement succeeded - finish up!
    774775            except ValueError:          #result[1] is None on singular matrix
    775                 print 'Refinement failed - singular matrix'
     776                print '**** Refinement failed - singular matrix ****'
    776777                Ipvt = result[2]['ipvt']
    777778                for i,ipvt in enumerate(Ipvt):
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