diff --git a/modules/mol/alg/pymod/qsscoring.py b/modules/mol/alg/pymod/qsscoring.py index e58436de55aae1291d55804051c28c0b0576dce1..e26336b24334f6a305b33841650039bac3aca569 100644 --- a/modules/mol/alg/pymod/qsscoring.py +++ b/modules/mol/alg/pymod/qsscoring.py @@ -2915,29 +2915,6 @@ def _MergeAlignedChains(alns, ent_1, ent_2, calpha_only, penalize_extra_chains): ed_2.UpdateICS() return ent_ren_1, ent_ren_2 -def _ComputeLDDTScore(ref, mdl): - """ - :return: lDDT of *mdl* vs *ref* (see :attr:`QSscorer.lddt_score`). - :param mdl: Reference entity (see :attr:`QSscorer.lddt_mdl`) - :param ref: Model entity (see :attr:`QSscorer.lddt_ref`) - """ - # check input - LogInfo('Reference %s has: %s residues' % (ref.GetName(), ref.residue_count)) - LogInfo('Model %s has: %s residues' % (mdl.GetName(), mdl.residue_count)) - # get lddt score with fixed settings - lddt_score = mol.alg.LocalDistDiffTest(mdl.Select(''), ref.Select(''), - 2., 8., 'lddt') - LogInfo('lDDT score: %.3f' % lddt_score) - # add lDDT as B-factor to model - for r in mdl.residues: - if r.HasProp('lddt'): - for a in r.atoms: - a.SetBFactor(r.GetFloatProp('lddt')) - else: - for a in r.atoms: - a.SetBFactor(0.0) - - return lddt_score # specify public interface __all__ = ('QSscoreError', 'QSscorer', 'QSscoreEntity', 'FilterContacts',