Calculate bulk DFI

calculate_dfi_values.py

def calculate_dfi_windows(pdbid):
    covarmat = glob.glob(pdbid+'_[3-5]?00_????_mwcovarmat.dat')
    pdbfile = pdbid+'.pdb'
    fdfi_residues = ['A235','A340']
    prefix = map(lambda x: x.replace('_mwcovarmat.dat','-dfianalysis.csv'),covarmat)
    for mat, pre in zip(covarmat, prefix):
        print mat, pre
        dfi.calc_dfi(pdbfile,mdhess=mat,ls_reschain=fdfi_residues,writetofile=True,dfianalfile=pre)