Changeset 2689 for trunk/GSASIIpwd.py


Ignore:
Timestamp:
Feb 3, 2017 4:43:25 PM (5 years ago)
Author:
vondreele
Message:

improve DepCorr? needed dist2/1000 - no rescaling needed - now almost constant with distance
some cleanup of seq. PDF peak fitting

File:
1 edited

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  • trunk/GSASIIpwd.py

    r2688 r2689  
    439439    result = so.leastsq(errPDFProfile,values,full_output=True,ftol=0.0001,
    440440           args=(X,Y,parmDict,varyList))
    441 #    chisq = np.sum(result[2]['fvec']**2)
     441    chisq = np.sum(result[2]['fvec']**2)
    442442    Values2Dict(parmDict, varyList, result[0])
    443443    SetParms(peaks,parmDict,varyList)
     444    Rvals['Rwp'] = np.sqrt(chisq/np.sum(Y**2))*100.      #to %
    444445    chisq = np.sum(result[2]['fvec']**2)/(len(X)-len(values))   #reduced chi^2 = M/(Nobs-Nvar)
    445     Rvals['Rwp'] = np.sqrt(chisq/np.sum(Y**2))*100.      #to %
    446     Rvals['GOF'] = chisq/(len(X)-len(varyList))       #reduced chi^2
    447446    sigList = list(np.sqrt(chisq*np.diag(result[1])))   
    448447    Z = CalcPDFpeaks(parmDict,X)
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