Changeset 3045 for trunk/GSASIIphsGUI.py


Ignore:
Timestamp:
Sep 4, 2017 12:46:53 PM (4 years ago)
Author:
vondreele
Message:

plot both protein vlidators (#2 still in erroe)
remove config value for choice - not needed

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIphsGUI.py

    r3033 r3045  
    32913291       
    32923292    def OnValidProtein(event):
    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])
     3293        resNames,Probs1 = G2mth.validProtein(data,True)
     3294        resNames,Probs2 = G2mth.validProtein(data,False)
     3295        print 'Plot 1 is Protein validation based on errat.f'
     3296        print 'Ref: Colovos, C. & Yeates, T.O. Protein Science 2, 1511-1519 (1991).'
     3297        print 'Residue error scores >6 for 5% & >8 for 1% likelihood of being correct'
     3298        print 'Plot 2 is Protein validation based on erratv2.cpp; by D. Obukhov & T. Yeates'
     3299        print 'Ref: Colovos, C. & Yates, T.O. Protein Science 2, 1511-1519 (1991).'
     3300        print 'Residue error scores >11.5 for 5% & >17.2 for 1% likelihood of being correct'
     3301        print 'NB: this calc. still in error'
     3302        G2plt.PlotAAProb(G2frame,resNames,Probs1,Probs2,Title='Error score for %s'%(data['General']['Name']),
     3303            thresh=[[8.0,6.0],[17.191,11.527]])
    33073304
    33083305    def OnSetAll(event):
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