Ignore:
Timestamp:
May 7, 2020 12:17:26 PM (21 months ago)
Author:
vondreele
Message:

change export_PDB to handle fullrmc pdb files
implement Wenqian's mod for the geometric image correction
TransformPhase? & FillUnitCell? now have option to not force atoms to new unit cell (default=True)
refactor FillAtomLookup?
change FindAllNeighbors? to optionally give short output
remove result of double click on Uiso column heading
many additions & changes for fulrmc GUI, etc.
comment out obsolete MPLsubplots from G2plot - no longer needed (pre mpl 2.2)
modify PDB importer to handle fullrmc pdb files.

File:
1 edited

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  • trunk/exports/G2export_PDB.py

    r3245 r4415  
    141141                'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE']
    142142            seq = 0
     143            notProt = True
    143144            for atom in Atoms:
    144145                if atom[ct-3] in AA3letter and int(atom[ct-4]) != seq:
     146                    notProt = False
    145147                    if atom[ct-2] not in seqList:
    146148                        seqList[atom[ct-2]] = []
     
    172174                    Biso = atom[cia+1]*8.*np.pi**2
    173175                xyz = np.inner(A,np.array(atom[cx:cx+3]))
    174                 if atom[ct-3] in AA3letter:
     176                if atom[ct-3] in AA3letter or notProt:
    175177                    self.Write(fmt.format('ATOM  ',iatom,atom[ct-1],atom[ct-3].strip(),    \
    176178                        atom[ct-2].strip(),atom[ct-4].rjust(4),xyz[0],xyz[1],xyz[2],atom[cx+3], \
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