Ejemplo n.º 1
0
def main():

    l_pdbs = core.parse_pdbs_from_cluster(i_cluster,)
    l_pdbs = l_pdbs[300:]

    d_mmCIF, d_wt = core.parse_cifs(
        l_pdbs,spacegroup,l_ligands_exclude,ref_seq,n_mutations_max,
        )

    tabulate(d_mmCIF,)

    d_coordinates = core.parse_coordinates(l_pdbs,d_mmCIF,method,)
    d_rmsds = calculate_rmsds(d_coordinates,)

    fd = open('rmsds.txt','w')
    fd.write('%s' %(d_rmsds))
    fd.close()

    plot(d_mmCIF,d_rmsds,)

    return
def main():

    l_pdbs = core.parse_pdbs_from_cluster(i_cluster, )
    l_pdbs = l_pdbs[320:]

    d_mmCIF, d_seq, l_pdbs = core.parse_cifs(
        l_pdbs,
        spacegroup,
        l_ligands_exclude,
        ref_seq,
        n_mutations_max,
    )

    d_coordinates = core.parse_coordinates(
        l_pdbs,
        d_mmCIF,
        method,
    )

    ##    d_bfactors = normalize_bfactors(d_coordinates,)

    d_rmsds_overall, d_rmsds_subset = core.calculate_rmsds(l_pdbs,
                                                           d_coordinates,
                                                           d_seq,
                                                           method,
                                                           do_subset=True)

    fd = open('d_rmsds_subset', 'w')
    fd.write('%s' % (d_rmsds_subset))
    fd.close()

    sample_and_plot_rmsds(
        d_rmsds_subset,
        d_seq,
    )

    return
Ejemplo n.º 3
0
def main():

    l_pdbs = core.parse_pdbs_from_cluster(i_cluster,)
    l_pdbs = l_pdbs[320:]

    d_mmCIF, d_seq, l_pdbs = core.parse_cifs(
        l_pdbs,spacegroup,l_ligands_exclude,ref_seq,n_mutations_max,
        )

    d_coordinates = core.parse_coordinates(
        l_pdbs,d_mmCIF,method,
        )
    
##    d_bfactors = normalize_bfactors(d_coordinates,)

    d_rmsds_overall, d_rmsds_subset = core.calculate_rmsds(l_pdbs,d_coordinates,d_seq,method,do_subset=True)

    fd = open('d_rmsds_subset','w')
    fd.write('%s' %(d_rmsds_subset))
    fd.close()

    sample_and_plot_rmsds(d_rmsds_subset,d_seq,)

    return