diff --git a/modules/mol/alg/pymod/scoring.py b/modules/mol/alg/pymod/scoring.py index 52be442df9b349c0fb27f8e535d746edd44db814..3c36b80ae1d97c8a470e0c16b7c6fd76c3bada26 100644 --- a/modules/mol/alg/pymod/scoring.py +++ b/modules/mol/alg/pymod/scoring.py @@ -201,6 +201,9 @@ class Scorer: This flag has no influence on patch_dockq scores. :type dockq_capri_peptide: :class:`bool` + :param lddt_symmetry_settings: Passed as *symmetry_settings* parameter to + lDDT scorer. Default: None + :type lddt_symmetry_settings: :class:`ost.mol.alg.lddt.SymmetrySettings` """ def __init__(self, model, target, resnum_alignments=False, molck_settings = None, cad_score_exec = None, @@ -208,7 +211,7 @@ class Scorer: usalign_exec = None, lddt_no_stereochecks=False, n_max_naive=40320, oum=False, min_pep_length = 6, min_nuc_length = 4, lddt_add_mdl_contacts=False, - dockq_capri_peptide=False): + dockq_capri_peptide=False, lddt_symmetry_settings = None): self._target_orig = target self._model_orig = model @@ -298,6 +301,7 @@ class Scorer: self.min_nuc_length = min_nuc_length self.lddt_add_mdl_contacts = lddt_add_mdl_contacts self.dockq_capri_peptide = dockq_capri_peptide + self.lddt_symmetry_settings = lddt_symmetry_settings # lazily evaluated attributes self._stereochecked_model = None @@ -645,15 +649,20 @@ class Scorer: @property def lddt_scorer(self): - """ lDDT scorer for :attr:`~stereochecked_target` (default parameters) + """ lDDT scorer for :attr:`~target`/:attr:`~stereochecked_target` + + Depending on :attr:`~lddt_no_stereocheck` and + :attr:`~lddt_symmetry_settings`. :type: :class:`ost.mol.alg.lddt.lDDTScorer` """ if self._lddt_scorer is None: if self.lddt_no_stereochecks: - self._lddt_scorer = lDDTScorer(self.target) + self._lddt_scorer = lDDTScorer(self.target, + symmetry_settings = self.lddt_symmetry_settings) else: - self._lddt_scorer = lDDTScorer(self.stereochecked_target) + self._lddt_scorer = lDDTScorer(self.stereochecked_target, + symmetry_settings = self.lddt_symmetry_settings) return self._lddt_scorer @property @@ -666,7 +675,8 @@ class Scorer: :type: :class:`ost.mol.alg.lddt.lDDTScorer` """ if self._bb_lddt_scorer is None: - self._bb_lddt_scorer = lDDTScorer(self.target, bb_only=True) + self._bb_lddt_scorer = lDDTScorer(self.target, bb_only=True, + symmetry_settings = self.lddt_symmetry_settings) return self._bb_lddt_scorer @property