Changeset 3030 for trunk/GSASIImath.py


Ignore:
Timestamp:
Aug 28, 2017 3:29:45 PM (5 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

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  • trunk/GSASIImath.py

    r3029 r3030  
    25652565###############################################################################
    25662566
    2567 def validProtein(Phase):
     2567def validProtein(Phase,old):
    25682568   
    25692569    def sumintact(intact):
     
    25742574    resNames = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
    25752575        'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE']
    2576     old = True          #use errat version 1 math
    25772576# data from errat.f
    25782577    b1_old = np.array([
     
    26602659                tgts += list(Boxes[jbox[0],jbox[1],jbox[2]])
    26612660        tgts = list(set(tgts))
    2662         tgts = [tgt for tgt in tgts if np.sum((XYZ[ia]-XYZ[tgt])**2) <= dsmax]
     2661        tgts = [tgt for tgt in tgts if np.sum((XYZ[ia]-XYZ[tgt])**2) < dsmax]
    26632662        tgts = [tgt for tgt in tgts if atom[:3] != cartAtoms[tgt][:3]]    #exclude same residue
    26642663        ires = int(atom[0])
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