Added functions to get the best fit plane and line to a selection

at the CoordFrame level:
CoordFrame::GetODRLine(EntityView) and CoordFrame::GetODRPlane(EntityView)

modules/mol/base/pymod/export_coord_frame.cc

@@ -38,6 +38,10 @@ Real (CoordFrame::*get_min_dist_cm_v)(const mol::EntityView& sele1, const mol::E
 Real (CoordFrame::*get_rmsd)(const mol::EntityView& Reference_View, const mol::EntityView& sele_View) = &CoordFrame::GetRMSD;
 Real (CoordFrame::*get_min_dist)(const mol::EntityView& view1, const mol::EntityView& view2) = &CoordFrame::GetMinDistance;
 Real (CoordFrame::*get_alpha)(const mol::EntityView& segment) = &CoordFrame::GetAlphaHelixContent;
+geom::Line3 (CoordFrame::*get_odr_line)(const mol::EntityView& view1) = &CoordFrame::GetODRLine;
+geom::Line3 (CoordFrame::*get_odr_line2)() = &geom::Vec3List::GetODRLine;
+geom::Plane (CoordFrame::*get_odr_plane)(const mol::EntityView& view1) = &CoordFrame::GetODRPlane;
+
 
 void export_CoordFrame()
 {
@@ -53,7 +57,9 @@ void export_CoordFrame()
     .def("GetMinDistBetwCenterOfMassAndView", get_min_dist_cm_v)
     .def("GetRMSD",get_rmsd)
     .def("GetMinDistance",get_min_dist)
-    .def("GetODRLine",&geom::Vec3List::GetODRLine)
+    .def("GetODRPlane",get_odr_plane)
+    .def("GetODRLine",get_odr_line)
+    .def("GetODRLine",get_odr_line2)
     .def("GetAlphaHelixContent",get_alpha)
   ;
   def("CreateCoordFrame",CreateCoordFrame);

modules/mol/base/src/coord_frame.cc

@@ -274,6 +274,13 @@ namespace ost { namespace mol {
     }
     return atoms_pos_list.GetODRLine();
   }
+
+  geom::Line3 CoordFrame::GetODRLine(const mol::EntityView& view1){
+  //Returns the best fit line to atoms in the EntityView view1
+    std::vector<unsigned long> indices;
+    GetIndices(view1,indices);
+    return this->GetODRLine(indices);
+  }
   
   geom::Plane CoordFrame::GetODRPlane(std::vector<unsigned long>& indices_ca){
     //Returns the normal to the best fit plane to atoms with indices in indices_ca
@@ -284,7 +291,14 @@ namespace ost { namespace mol {
     }
     return atoms_pos_list.GetODRPlane();
   }
- 
+
+  geom::Plane CoordFrame::GetODRPlane(const mol::EntityView& view1){
+    //Returns the best fit plane to atoms in the EntityView view1
+    std::vector<unsigned long> indices;
+    GetIndices(view1,indices);
+    return this->GetODRPlane(indices);
+  }  
+  
   geom::Line3 CoordFrame::FitCylinder(std::vector<unsigned long>& indices_ca){
   //Returns a line which is the axis of a fitted cylinder to the atoms with indices given in indices_ca
   //It is assumed that we fit an alpha-helix and that the CA atoms are oredered sequentially

modules/mol/base/src/coord_frame.hh

@@ -75,6 +75,8 @@ public:
   Real GetMinDistBetwCenterOfMassAndView(const mol::EntityView& view_cm, const mol::EntityView& view_atoms);
   geom::Line3 GetODRLine(std::vector<unsigned long>& indices_ca);
   geom::Plane GetODRPlane(std::vector<unsigned long>& indices_ca);
+  geom::Line3 GetODRLine(const mol::EntityView& view1);
+  geom::Plane GetODRPlane(const mol::EntityView& view1);
   geom::Line3 FitCylinder(std::vector<unsigned long>& indices_ca);
   Real GetAlphaHelixContent(std::vector<unsigned long>& indices_ca, std::vector<unsigned long>& indices_c,
                              std::vector<unsigned long>& indices_o, std::vector<unsigned long>& indices_n);