Changeset 3712 for trunk/GSASIIpwd.py


Ignore:
Timestamp:
Oct 30, 2018 8:50:07 AM (3 years ago)
Author:
vondreele
Message:

add new configuration item: PDF_Rmax maximum radius for G(r) calculations; rarely changed by user
Change PDF GUI Rmax to be for the max r for G(r) plot - no longer r max for calculation
This speeds up optimization
Fix problems with PDF peak table - principally the rowlabels needed to be str not int - crashed wx 4.0 & gave bizarre effects in wx 3.

File:
1 edited

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  • trunk/GSASIIpwd.py

    r3565 r3712  
    373373    xydata['GofR'] = copy.deepcopy(xydata['FofQ'])
    374374    nR = len(xydata['GofR'][1][1])
    375     mul = int(round(2.*np.pi*nR/(data.get('Rmax',100.)*qLimits[1])))
     375    Rmax = GSASIIpath.GetConfigValue('PDF_Rmax',100.)
     376    mul = int(round(2.*np.pi*nR/(Rmax*qLimits[1])))
     377#    mul = int(round(2.*np.pi*nR/(data.get('Rmax',100.)*qLimits[1])))
    376378    xydata['GofR'][1][0] = 2.*np.pi*np.linspace(0,nR,nR,endpoint=True)/(mul*qLimits[1])
    377379    xydata['GofR'][1][1] = -dq*np.imag(fft.fft(xydata['FofQ'][1][1],mul*nR)[:nR])
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