Changeset 3030 for trunk/GSASIIphsGUI.py


Ignore:
Timestamp:
Aug 28, 2017 3:29:45 PM (4 years ago)
Author:
vondreele
Message:

make protein validation work with old (works) and new (doesn't work) errat versions via config control
add reference text to console out put for protein validation
contour plots for PWDR q-plots & d-plots - now not allowed as X-axes not linear as required for contour plots.

File:
1 edited

Legend:

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Removed
  • trunk/GSASIIphsGUI.py

    r3029 r3030  
    32913291       
    32923292    def OnValidProtein(event):
    3293         resNames,Probs = G2mth.validProtein(data)
    3294         G2plt.PlotAAProb(G2frame,resNames,Probs,Title='Error score for %s'%(data['General']['Name']),
    3295             thresh=[8.0,6.0])
    3296 #            thresh=[17.190823041860433,11.526684477428809])
     3293        old = GSASIIpath.GetConfigValue('Old protein validator',True)
     3294        resNames,Probs = G2mth.validProtein(data,old)
     3295        if old:             #duplicate errat.f 
     3296            print 'Protein validation based on errat.f'
     3297            print 'Ref: Colovos, C. & Yeates, T.O. Protein Science 2, 1511-1519 (1991).'
     3298            print 'Residue error scores >6 for 5% & >8 for 1% likelihood of being correct'
     3299            G2plt.PlotAAProb(G2frame,resNames,Probs,Title='Error score for %s'%(data['General']['Name']),
     3300                thresh=[8.0,6.0])
     3301        else:
     3302            print 'Protein validation based on erratv2.cpp; by D. Obukhov & T. Yeates'
     3303            print 'Ref: Colovos, C. & Yates, T.O. Protein Science 2, 1511-1519 (1991).'
     3304            print 'Residue error scores >11.5 for 5% & >17.2 for 1% likelihood of being correct'
     3305            G2plt.PlotAAProb(G2frame,resNames,Probs,Title='Error score for %s'%(data['General']['Name']),
     3306                thresh=[17.191,11.527])
    32973307
    32983308    def OnSetAll(event):
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