rundfi_withineractions.py

newmapping_dict = {}
with open('modeled_interactions.dat','r') as infile:
    for line in infile:
        line = line.strip('\n')
        print line
        pdbid, sites = line.split(':')
        print pdbid
        print sites.split()
        newmapping_dict[pdbid.upper()] = sites.split()
        
for pdb in pdbmodeles:
    pdbid = pdb.split('.')[0]
    if pdbid in newmapping_dict.keys():
        print pdb, pdbid, newmapping_dict[pdbid]
        if len(newmapping_dict[pdbid]) < 1:
            dfi.calc_dfi(pdb,writetofile=True)
        else:
            try:
                dfi.calc_dfi(pdb,ls_reschain=newmapping_dict[pdbid],writetofile=True)
            except:
                continue
    else:
        print pdbid, ' NOT IN DICT****************'