diff --git a/modules/mol/alg/pymod/chain_mapping.py b/modules/mol/alg/pymod/chain_mapping.py index 7cd711b1fb03b8ba8d59808adc5bb6b6cad22500..865e3b2ab447559c8f8b7ada35dd37b1feb51270 100644 --- a/modules/mol/alg/pymod/chain_mapping.py +++ b/modules/mol/alg/pymod/chain_mapping.py @@ -116,13 +116,18 @@ class ReprResult: :func:`ChainMapper.GetRepr` whether this is backbone only or full atom lDDT. :type lDDT: :class:`float` - :param ref_view: The reference substructure + :param substructure: The full substructure for which we searched for a + representation + :type substructure: :class:`ost.mol.EntityView` + :param ref_view: View pointing to the same underlying entity as + *substructure* but only contains the stuff that is mapped :type ref_view: :class:`mol.EntityView` :param mdl_view: The matching counterpart in model :type mdl_view: :class:`mol.EntityView` """ - def __init__(self, lDDT, ref_view, mdl_view): + def __init__(self, lDDT, substructure, ref_view, mdl_view): self._lDDT = lDDT + self._substructure = substructure assert(len(ref_view.residues) == len(mdl_view.residues)) self._ref_view = ref_view self._mdl_view = mdl_view @@ -150,9 +155,18 @@ class ReprResult: """ return self._lDDT + @property + def substructure(self): + """ The full substructure for which we searched for a + representation + + :type: :class:`ost.mol.EntityView` + """ + return self._substructure + @property def ref_view(self): - """ View representing the reference substructure + """ View which contains the mapped subset of :attr:`substructure` :type: :class:`ost.mol.EntityView` """ @@ -160,7 +174,7 @@ class ReprResult: @property def mdl_view(self): - """ View representing the matching counterpart in model + """ The :attr:`ref_view` represention in the model :type: :class:`ost.mol.EntityView` """ @@ -1185,7 +1199,8 @@ class ChainMapper: mol.ViewAddFlag.INCLUDE_ALL) mdl_view.AddResidue(col.GetResidue(1), mol.ViewAddFlag.INCLUDE_ALL) - results.append(ReprResult(scored_mapping[0], ref_view, mdl_view)) + results.append(ReprResult(scored_mapping[0], substructure, + ref_view, mdl_view)) return results def GetNMappings(self, model):