diff --git a/modules/mol/alg/pymod/wrap_mol_alg.cc b/modules/mol/alg/pymod/wrap_mol_alg.cc index 0f5ac5190a7c23fb73d2cc234450322dacb86995..d03e2d7b2939b57dd9c244d9776f660823179296 100644 --- a/modules/mol/alg/pymod/wrap_mol_alg.cc +++ b/modules/mol/alg/pymod/wrap_mol_alg.cc @@ -60,15 +60,15 @@ mol::CoordGroupHandle (*superpose_frames1)(mol::CoordGroupHandle&, mol::EntityVi mol::CoordGroupHandle (*superpose_frames2)(mol::CoordGroupHandle&, mol::EntityView&, mol::EntityView&, int, int)=&mol::alg::SuperposeFrames; -Real local_dist_diff_test_wrapper(const mol::EntityView& v, list& ref_list, const mol::alg::GlobalRDMap& glob_dist_list, mol::alg::lDDTSettings& settings){ - int ref_list_length = boost::python::extract<int>(ref_list.attr("__len__")()); - std::vector<ost::mol::EntityView> ref_list_vector(ref_list_length); +Real lddt_d(const mol::EntityView& model, list& reference_list, const mol::alg::GlobalRDMap& distance_list, mol::alg::lDDTSettings& settings){ + int reference_list_length = boost::python::extract<int>(reference_list.attr("__len__")()); + std::vector<ost::mol::EntityView> reference_list_vector(reference_list_length); - for (int i=0; i<ref_list_length; i++) { - ref_list_vector[i] = boost::python::extract<ost::mol::EntityView>(ref_list[i]); + for (int i=0; i<reference_list_length; i++) { + reference_list_vector[i] = boost::python::extract<ost::mol::EntityView>(reference_list[i]); } - return LocalDistDiffTest(v, ref_list_vector, glob_dist_list, settings); + return LocalDistDiffTest(model, reference_list_vector, distance_list, settings); } ost::mol::alg::StereoChemicalParams fill_stereochemical_params_wrapper (const String& header, const list& stereo_chemical_props_file) @@ -95,13 +95,13 @@ ost::mol::alg::ClashingDistances fill_clashing_distances_wrapper (const list& st return ost::mol::alg::FillClashingDistances(stereo_chemical_props_file_vector); } -ost::mol::alg::GlobalRDMap create_distance_list_from_multiple_references(const list& ref_list, const list& cutoff_list, int sequence_separation, Real max_dist) +ost::mol::alg::GlobalRDMap create_distance_list_from_multiple_references(const list& reference_list, const list& cutoff_list, int sequence_separation, Real max_dist) { - int ref_list_length = boost::python::extract<int>(ref_list.attr("__len__")()); - std::vector<ost::mol::EntityView> ref_list_vector(ref_list_length); + int reference_list_length = boost::python::extract<int>(reference_list.attr("__len__")()); + std::vector<ost::mol::EntityView> reference_list_vector(reference_list_length); - for (int i=0; i<ref_list_length; i++) { - ref_list_vector[i] = boost::python::extract<ost::mol::EntityView>(ref_list[i]); + for (int i=0; i<reference_list_length; i++) { + reference_list_vector[i] = boost::python::extract<ost::mol::EntityView>(reference_list[i]); } int cutoff_list_length = boost::python::extract<int>(cutoff_list.attr("__len__")()); @@ -110,7 +110,7 @@ ost::mol::alg::GlobalRDMap create_distance_list_from_multiple_references(const l for (int i=0; i<cutoff_list_length; i++) { cutoff_list_vector[i] = boost::python::extract<Real>(cutoff_list[i]); } - return ost::mol::alg::CreateDistanceListFromMultipleReferences(ref_list_vector, cutoff_list_vector, sequence_separation, max_dist); + return ost::mol::alg::CreateDistanceListFromMultipleReferences(reference_list_vector, cutoff_list_vector, sequence_separation, max_dist); } object lDDTSettingsInitWrapper(tuple args, dict kwargs){ @@ -118,39 +118,39 @@ object lDDTSettingsInitWrapper(tuple args, dict kwargs){ object self = args[0]; args = tuple(args.slice(1,_)); - Real bond_tolerance = 12; + Real bond_tolerance = 12.0; if(kwargs.contains("bond_tolerance")){ - bond_tolerance = extract<bool>(kwargs["bond_tolerance"]); + bond_tolerance = extract<Real>(kwargs["bond_tolerance"]); kwargs["bond_tolerance"].del(); } - Real angle_tolerance = 12; + Real angle_tolerance = 12.0; if(kwargs.contains("angle_tolerance")){ - angle_tolerance = extract<bool>(kwargs["angle_tolerance"]); + angle_tolerance = extract<Real>(kwargs["angle_tolerance"]); kwargs["angle_tolerance"].del(); } - Real radius = 15; + Real radius = 15.0; if(kwargs.contains("radius")){ - radius = extract<bool>(kwargs["radius"]); + radius = extract<Real>(kwargs["radius"]); kwargs["radius"].del(); } int sequence_separation = 0; if(kwargs.contains("sequence_separation")){ - sequence_separation = extract<bool>(kwargs["sequence_separation"]); + sequence_separation = extract<int>(kwargs["sequence_separation"]); kwargs["sequence_separation"].del(); } String sel = ""; if(kwargs.contains("sel")){ - sel = extract<bool>(kwargs["sel"]); + sel = extract<String>(kwargs["sel"]); kwargs["sel"].del(); } String parameter_file_path = ""; if(kwargs.contains("parameter_file_path")){ - parameter_file_path = extract<bool>(kwargs["parameter_file_path"]); + parameter_file_path = extract<String>(kwargs["parameter_file_path"]); kwargs["parameter_file_path"].del(); } @@ -181,9 +181,9 @@ object lDDTSettingsInitWrapper(tuple args, dict kwargs){ cutoffs.push_back(4.0); } - String label = "localldt"; + String label = "locallddt"; if(kwargs.contains("label")){ - label = extract<bool>(kwargs["label"]); + label = extract<String>(kwargs["label"]); kwargs["label"].del(); } @@ -210,34 +210,34 @@ object lDDTSettingsInitWrapper(tuple args, dict kwargs){ } -void clean_lddt_references_wrapper(const list& ref_list) +void clean_lddt_references_wrapper(const list& reference_list) { - int ref_list_length = boost::python::extract<int>(ref_list.attr("__len__")()); - std::vector<ost::mol::EntityView> ref_list_vector(ref_list_length); + int reference_list_length = boost::python::extract<int>(reference_list.attr("__len__")()); + std::vector<ost::mol::EntityView> reference_list_vector(reference_list_length); - for (int i=0; i<ref_list_length; i++) { - ref_list_vector[i] = boost::python::extract<ost::mol::EntityView>(ref_list[i]); + for (int i=0; i<reference_list_length; i++) { + reference_list_vector[i] = boost::python::extract<ost::mol::EntityView>(reference_list[i]); } - return ost::mol::alg::CleanlDDTReferences(ref_list_vector); + return ost::mol::alg::CleanlDDTReferences(reference_list_vector); } -ost::mol::alg::GlobalRDMap prepare_lddt_global_rdmap_wrapper(const list& ref_list, mol::alg::lDDTSettings settings) +ost::mol::alg::GlobalRDMap prepare_lddt_global_rdmap_wrapper(const list& reference_list, mol::alg::lDDTSettings settings) { - int ref_list_length = boost::python::extract<int>(ref_list.attr("__len__")()); - std::vector<ost::mol::EntityView> ref_list_vector(ref_list_length); + int reference_list_length = boost::python::extract<int>(reference_list.attr("__len__")()); + std::vector<ost::mol::EntityView> reference_list_vector(reference_list_length); - for (int i=0; i<ref_list_length; i++) { - ref_list_vector[i] = boost::python::extract<ost::mol::EntityView>(ref_list[i]); + for (int i=0; i<reference_list_length; i++) { + reference_list_vector[i] = boost::python::extract<ost::mol::EntityView>(reference_list[i]); } - return mol::alg::PreparelDDTGlobalRDMap(ref_list_vector, settings); + return mol::alg::PreparelDDTGlobalRDMap(reference_list_vector, settings); } list get_lddt_per_residue_stats_wrapper(mol::EntityHandle& model, - ost::mol::alg::GlobalRDMap& glob_dist_list, + ost::mol::alg::GlobalRDMap& distance_list, ost::mol::alg::lDDTSettings& settings) { - std::vector<mol::alg::lDDTLocalScore> scores = GetlDDTPerResidueStats(model, glob_dist_list, settings); + std::vector<mol::alg::lDDTLocalScore> scores = GetlDDTPerResidueStats(model, distance_list, settings); list local_scores_list; for (std::vector<mol::alg::lDDTLocalScore>::const_iterator sit = scores.begin(); sit != scores.end(); ++sit) { local_scores_list.append(*sit); @@ -275,7 +275,7 @@ BOOST_PYTHON_MODULE(_ost_mol_alg) def("LocalDistDiffTest", lddt_a, (arg("sequence_separation")=0,arg("local_lddt_property_string")="")); def("LocalDistDiffTest", lddt_c, (arg("local_lddt_property_string")="")); def("LocalDistDiffTest", lddt_b, (arg("ref_index")=0, arg("mdl_index")=1)); - def("LocalDistDiffTest", &local_dist_diff_test_wrapper, (arg("v"), arg("ref_list"), ("glob_dist_list"), arg("settings"))); + def("LocalDistDiffTest", &lddt_d, (arg("model"), arg("reference_list"), ("distance_list"), arg("settings"))); def("FilterClashes", fc_a, (arg("ent"), arg("clashing_distances"), arg("always_remove_bb")=false)); def("FilterClashes", fc_b, (arg("ent"), arg("clashing_distances"), arg("always_remove_bb")=false)); def("CheckStereoChemistry", csc_a, (arg("ent"), arg("bonds"), arg("angles"), arg("bond_tolerance"), arg("angle_tolerance"), arg("always_remove_bb")=false)); @@ -358,14 +358,14 @@ BOOST_PYTHON_MODULE(_ost_mol_alg) def("CleanlDDTReferences", &clean_lddt_references_wrapper); def("PreparelDDTGlobalRDMap", &prepare_lddt_global_rdmap_wrapper, - (arg("ref_list"), arg("settings"))); + (arg("reference_list"), arg("settings"))); def("CheckStructure", &mol::alg::CheckStructure, (arg("ent"), arg("bond_table"), arg("angle_table"), arg("nonbonded_table"), arg("bond_tolerance"), arg("angle_tolerance"))); def("GetlDDTPerResidueStats", &get_lddt_per_residue_stats_wrapper, - (arg("model"), arg("glob_dist_list"), arg("settings"))); + (arg("model"), arg("distance_list"), arg("settings"))); def("PrintlDDTPerResidueStats", &print_lddt_per_residue_stats_wrapper, (arg("scores"), arg("settings")));