diff --git a/modules/mol/alg/pymod/wrap_mol_alg.cc b/modules/mol/alg/pymod/wrap_mol_alg.cc index f00a537c59bd0e9a360b005ca66f19efda0367f7..fd5b6d94de273dc57317e270d58596534fb5131f 100644 --- a/modules/mol/alg/pymod/wrap_mol_alg.cc +++ b/modules/mol/alg/pymod/wrap_mol_alg.cc @@ -30,6 +30,7 @@ #include <ost/mol/alg/consistency_checks.hh> #include <ost/mol/alg/pdbize.hh> #include <ost/mol/alg/contact_overlap.hh> +#include <ost/mol/alg/construct_cbeta.hh> #include <ost/export_helper/pair_to_tuple_conv.hh> #include <ost/export_helper/vec_to_list_conv.hh> @@ -294,6 +295,15 @@ void print_lddt_per_residue_stats_wrapper(list& scores, bool structural_checks, return mol::alg::PrintlDDTPerResidueStats(scores_vector, structural_checks, cutoffs_size); } + +geom::Vec3 cbeta_vectors(const geom::Vec3& n_pos, const geom::Vec3& ca_pos, + const geom::Vec3& c_pos, Real l) { + return mol::alg::CBetaPosition(n_pos, ca_pos, c_pos, l); +} + +geom::Vec3 cbeta_residue(const ost::mol::ResidueHandle& r, Real l) { + return mol::alg::CBetaPosition(r, l); +} } @@ -529,4 +539,10 @@ BOOST_PYTHON_MODULE(_ost_mol_alg) def("DRMSD",&mol::alg::DRMSD,(arg("view"),arg("distance_list"), arg("cap_distance")=5.0,arg("sequence_separation")=0)); + def("CBetaPosition", &cbeta_vectors, (arg("n_pos"), arg("ca_pos"), + arg("c_pos"), arg("l")=1.5)); + def("CBetaPosition", &cbeta_residue, (arg("r"), arg("l") = 1.5)); + + def("ConstructCBetas", &mol::alg::ConstructCBetas, (arg("ent"), + arg("include_gly")=false)); }