diff --git a/modules/mol/alg/pymod/export_svd_superpose.cc b/modules/mol/alg/pymod/export_svd_superpose.cc index d5f942fe756731899f62c9d3ffd0d5a570355040..87e4cbbc76af199a357155261c729676528b7b29 100644 --- a/modules/mol/alg/pymod/export_svd_superpose.cc +++ b/modules/mol/alg/pymod/export_svd_superpose.cc @@ -35,9 +35,9 @@ using namespace ost::mol::alg; void export_svdSuperPose() { SuperpositionResult (*sup1)(const mol::EntityView&,const mol::EntityView&,bool) = SuperposeSVD; - SuperpositionResult (*sup2)(const std::vector<geom::Vec3>&,const std::vector<geom::Vec3>& ) = SuperposeSVD; + SuperpositionResult (*sup2)(const geom::Vec3List&,const geom::Vec3List& ) = SuperposeSVD; SuperpositionResult (*sup3)(const mol::EntityView&,const mol::EntityView&, int, Real, bool) = IterativeSuperposeSVD; - SuperpositionResult (*sup4)(const std::vector<geom::Vec3>&,const std::vector<geom::Vec3>&, int, Real) = IterativeSuperposeSVD; + SuperpositionResult (*sup4)(const geom::Vec3List&,const geom::Vec3List&, int, Real) = IterativeSuperposeSVD; class_<SuperpositionResult>("SuperpositionResult", init<>()) .def_readwrite("ncycles", &SuperpositionResult::ncycles) .def_readwrite("rmsd", &SuperpositionResult::rmsd) diff --git a/modules/mol/alg/src/svd_superpose.cc b/modules/mol/alg/src/svd_superpose.cc index fbc69cd1df4bf5a0c0b65709311bad34318cf735..fd789b867c8f5f1383319b04628dbe2452c4868f 100644 --- a/modules/mol/alg/src/svd_superpose.cc +++ b/modules/mol/alg/src/svd_superpose.cc @@ -469,8 +469,8 @@ SuperpositionResult SuperposeSVD(const mol::EntityView& ev1, return result; } -SuperpositionResult SuperposeSVD(const std::vector<geom::Vec3>& pl1, - const std::vector<geom::Vec3>& pl2) +SuperpositionResult SuperposeSVD(const geom::Vec3List& pl1, + const geom::Vec3List& pl2) { MeanSquareMinimizer msm = MeanSquareMinimizer::FromPointLists(pl1, pl2); SuperpositionResult result = msm.MinimizeOnce(); @@ -505,8 +505,8 @@ SuperpositionResult IterativeSuperposeSVD(const mol::EntityView& ev, return result; } -SuperpositionResult IterativeSuperposeSVD(const std::vector<geom::Vec3>& pl1, - const std::vector<geom::Vec3>& pl2, +SuperpositionResult IterativeSuperposeSVD(const geom::Vec3List& pl1, + const geom::Vec3List& pl2, int max_cycles, Real distance_threshold){ diff --git a/modules/mol/alg/src/svd_superpose.hh b/modules/mol/alg/src/svd_superpose.hh index 28ee7a0d4fea5312de3937416f6af63e6410a870..72719c2e66c5f49f7ae16917ef59be76f05c9334 100644 --- a/modules/mol/alg/src/svd_superpose.hh +++ b/modules/mol/alg/src/svd_superpose.hh @@ -92,8 +92,8 @@ SuperpositionResult DLLEXPORT_OST_MOL_ALG SuperposeSVD(const mol::EntityView& ev bool apply_transform); /// \brief superposes two pointlists -SuperpositionResult DLLEXPORT_OST_MOL_ALG SuperposeSVD(const std::vector<geom::Vec3>& pl1, - const std::vector<geom::Vec3>& pl2); +SuperpositionResult DLLEXPORT_OST_MOL_ALG SuperposeSVD(const geom::Vec3List& pl1, + const geom::Vec3List& pl2); /// \brief iterative superposition SuperpositionResult DLLEXPORT_OST_MOL_ALG IterativeSuperposeSVD(const mol::EntityView& ev1, @@ -103,8 +103,8 @@ SuperpositionResult DLLEXPORT_OST_MOL_ALG IterativeSuperposeSVD(const mol::Entit bool apply_transform); /// \brief iterative superposition of two point lists -SuperpositionResult DLLEXPORT_OST_MOL_ALG IterativeSuperposeSVD(const std::vector<geom::Vec3>& pl1, - const std::vector<geom::Vec3>& pl2, +SuperpositionResult DLLEXPORT_OST_MOL_ALG IterativeSuperposeSVD(const geom::Vec3List& pl1, + const geom::Vec3List& pl2, int max_cycles, Real distance_threshold);