Changeset 3239 for trunk/GSASIIspc.py


Ignore:
Timestamp:
Jan 23, 2018 9:51:03 AM (7 years ago)
Author:
vondreele
Message:

implement use of 2-site disordered amino acid residues in proteins:
1.read disordered residues from PDB files - atoms are interleaved in disordered residues
2.draw disordered residues with no "cross" bonds
3.apply residue rigid body to each disordered residue - makes RB entry for each
4.create restraints for disordered residues - bonds, angles, planes, chiral volumes, torsions & Ramachandran restraints

File:
1 edited

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  • TabularUnified trunk/GSASIIspc.py

    r3234 r3239  
    15261526                ssChoice.append(item)
    15271527    return ssChoice
    1528    
    15291528
    15301529def splitSSsym(SSymbol):
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