diff --git a/actions/ost-compare-structures b/actions/ost-compare-structures index 0318a826c17e1a3e313783ba30f49a1cc3011ca3..9a466ce050040007256978807f2e787e250d48d5 100644 --- a/actions/ost-compare-structures +++ b/actions/ost-compare-structures @@ -454,7 +454,10 @@ def _ParseArgs(): "8.0] given these positions and transformation, \"oligo_gdtha\": " "same with thresholds [0.5, 1.0, 2.0, 4.0], \"rmsd\": RMSD given " "these positions and transformation, \"transform\": the used 4x4 " - "transformation matrix that superposes model onto reference.")) + "transformation matrix that superposes model onto reference, " + "\"rigid_chain_mapping\": equivalent of \"chain_mapping\" which " + "is used for rigid scores (optimized for RMSD instead of " + "QS-score/lDDT).")) parser.add_argument( "--patch-scores", @@ -895,6 +898,7 @@ def _Process(model, reference, args, model_format, reference_format): out["rmsd"] = _RoundOrNone(scorer.rmsd) data = scorer.rigid_transform.data out["transform"] = [data[i:i + 4] for i in range(0, len(data), 4)] + out["rigid_chain_mapping"] = scorer.rigid_mapping.GetFlatMapping() if args.patch_scores: out["model_interface_residues"] = \ diff --git a/modules/doc/actions.rst b/modules/doc/actions.rst index fb5c7b9a0ac82242bc576f076bda82850a195d6f..d1794c49c2fca7db664847d848b1d7312fe383b6 100644 --- a/modules/doc/actions.rst +++ b/modules/doc/actions.rst @@ -348,7 +348,9 @@ Details on the usage (output of ``ost compare-structures --help``): thresholds [0.5, 1.0, 2.0, 4.0], "rmsd": RMSD given these positions and transformation, "transform": the used 4x4 transformation matrix that superposes model - onto reference. + onto reference, "rigid_chain_mapping": equivalent of + "chain_mapping" which is used for rigid scores + (optimized for RMSD instead of QS-score/lDDT). --patch-scores Local interface quality score used in CASP15. Scores each model residue that is considered in the interface (CB pos within 8A of any CB pos from another chain (CA