diff --git a/modules/mol/alg/pymod/export_structure_analysis.cc b/modules/mol/alg/pymod/export_structure_analysis.cc index 2a84fe0272a1ce30b5045b579438e2b250b5057b..2016cb3053ca67bdbb1c57dc2ea90a9bd751612a 100644 --- a/modules/mol/alg/pymod/export_structure_analysis.cc +++ b/modules/mol/alg/pymod/export_structure_analysis.cc @@ -24,6 +24,9 @@ using namespace boost::python; using namespace ost; using namespace ost::mol::alg; +std::vector< std::vector<Real> > (*pair_dist1)(const mol::EntityView&) = PariwiseDistanceMatrix; +std::vector< std::vector<Real> > (*pair_dist2)(const mol::EntityView&,const mol::EntityView&) = PariwiseDistanceMatrix; + void export_StructureAnalysis() { def("GetPosListFromView",&GetPosListFromView, (arg("view"))); @@ -32,5 +35,8 @@ void export_StructureAnalysis() def("CalculateAgreementWithDensityMap",&CalculateAgreementWithDensityMap,(arg("pos_list"),arg("density_map"))); #endif def("WrapEntityInPeriodicCell",&WrapEntityInPeriodicCell,(arg("Entity"),arg("cell_center"),arg("ucell_size"),arg("ucell_angles")=geom::Vec3(),arg("group_res")=true)); - def("PariwiseDistanceMatrix",&PariwiseDistanceMatrix,(arg("EntityView1"),arg("EntityView2"))); + + + def("PariwiseDistanceMatrix",pair_dist2,(arg("EntityView1"),arg("EntityView2"))); + def("PariwiseDistanceMatrix",pair_dist1,(arg("EntityView"))); } diff --git a/modules/mol/alg/src/structure_analysis.cc b/modules/mol/alg/src/structure_analysis.cc index b8c6f10baa4591108502847d617d285ea6648c3f..960acf47165868dc580161e548ed5c1ad60ef694 100644 --- a/modules/mol/alg/src/structure_analysis.cc +++ b/modules/mol/alg/src/structure_analysis.cc @@ -60,7 +60,7 @@ Real CalculateAverageAgreementWithDensityMap(const geom::Vec3List& vl, img::MapH return sum/float(vl.size()); } -std::vector< std::vector<Real> > PariwiseDistanceMatrix(const EntityView view1, const EntityView view2){ +std::vector< std::vector<Real> > PariwiseDistanceMatrix(const EntityView& view1, const EntityView& view2){ std::vector< std::vector<Real> > dist_mat; unsigned int n1=view1.GetAtomCount(),n2=view2.GetAtomCount(); dist_mat.resize(n1,std::vector<Real>(n2,0)); @@ -73,6 +73,21 @@ std::vector< std::vector<Real> > PariwiseDistanceMatrix(const EntityView view1, return dist_mat; } +std::vector< std::vector<Real> > PariwiseDistanceMatrix(const EntityView& view){ + std::vector< std::vector<Real> > dist_mat; + unsigned int n=view.GetAtomCount(); + //dist_mat.resize(n,std::vector<Real>(n,0)); + AtomViewList atoms1=view.GetAtomList(),atoms2=view.GetAtomList(); + for (unsigned int i=0; i!=n; ++i){ + dist_mat.push_back(std::vector<Real>(n-i-1,0)); + for (unsigned int j=i+1; j!=n; ++j) { + dist_mat[i][j-i-1]=geom::Distance(atoms1[i].GetPos(),atoms2[j].GetPos()); + } + } + return dist_mat; +} + + #endif void DLLEXPORT_OST_MOL_ALG WrapEntityInPeriodicCell(EntityHandle eh, const geom::Vec3 cell_center, const geom::Vec3 ucell_size, \ const geom::Vec3 ucell_angles, bool group_residues){ diff --git a/modules/mol/alg/src/structure_analysis.hh b/modules/mol/alg/src/structure_analysis.hh index f7cb48540e14e818f3d675604fbe60f3cd88ea59..9cdfa01f58016e2c4baec7fd1af62c9ebc17c5ab 100644 --- a/modules/mol/alg/src/structure_analysis.hh +++ b/modules/mol/alg/src/structure_analysis.hh @@ -38,6 +38,7 @@ namespace ost { namespace mol { namespace alg { Real DLLEXPORT_OST_MOL_ALG CalculateAverageAgreementWithDensityMap(const geom::Vec3List& vl, img::MapHandle& density_map); #endif void DLLEXPORT_OST_MOL_ALG WrapEntityInPeriodicCell(EntityHandle eh, const geom::Vec3 cell_center, const geom::Vec3 ucell_size, const geom::Vec3 ucell_angles=geom::Vec3(), bool group_res=true); - std::vector< std::vector<Real> > DLLEXPORT_OST_MOL_ALG PariwiseDistanceMatrix(const EntityView view1, const EntityView view2); + std::vector< std::vector<Real> > DLLEXPORT_OST_MOL_ALG PariwiseDistanceMatrix(const EntityView& view1, const EntityView& view2); + std::vector< std::vector<Real> > DLLEXPORT_OST_MOL_ALG PariwiseDistanceMatrix(const EntityView& view); }}}//ns #endif