bb958949caaba2341ae5662c484d5106d68e4aed,prody/ensemble/functions.py,,refineEnsemble,#Any#Any#Any#,622

Before Change

    // find common indices from L and U
    I = list(set(L) - (set(L) - set(U)))

    for p in P:
        if p not in I:
            I.append(p)
    I.sort()
    reens = ensemble[I]

    LOGGER.report("Ensemble was refined in %.2fs.", "_prody_refineEnsemble")

After Change

    ////// obtain reference index
    // rmsd = ensemble.getRMSDs()
    // ref_i = np.argmin(rmsd)
    ref_i = kwargs.pop("ref", 0)
    if isinstance(ref_i, Integral):
        pass
    elif isinstance(ref_i, str):
        labels = ensemble.getLabels()

Instances