CoordGroupHandle::GetFramePositions

This function allows to extract the list of positions
of all the atoms in a given frame
I also added the export for it and for CoordGroupHandle::AddFrame

modules/mol/base/pymod/export_coord_group.cc

@@ -47,7 +47,9 @@ void export_CoordGroup()
     .def("GetEntity",&CoordGroupHandle::GetEntity)
     .def("GetAtomCount",&CoordGroupHandle::GetAtomCount)
     .def("AddFrames", &CoordGroupHandle::AddFrames)
+    .def("AddFrame", &CoordGroupHandle::AddFrame)
     .def("GetFrameCount",&CoordGroupHandle::GetFrameCount)
+    .def("GetFramePositions",&CoordGroupHandle::GetFramePositions)
     .def("SetFramePositions",&CoordGroupHandle::SetFramePositions)
     .def("SetAtomPos",&CoordGroupHandle::SetAtomPos)
     .def("GetAtomPos",&CoordGroupHandle::GetAtomPos)

modules/mol/base/src/coord_group.cc

@@ -73,6 +73,14 @@ void CoordGroupHandle::SetFramePositions(uint frame,
   //source_->SetFramePositions(frame, clist);
 }
 
+  
+geom::Vec3List CoordGroupHandle::GetFramePositions(uint frame)
+  {
+    this->CheckValidity();
+    return *(this->GetFrame(frame));
+  }
+    
+  
 void CoordGroupHandle::CopyFrame(uint frame)
 {
   this->CheckValidity();

modules/mol/base/src/coord_group.hh

@@ -52,6 +52,9 @@ public:
   ///      initial atomlist
   void SetFramePositions(uint frame, const std::vector<geom::Vec3>& clist);
 
+  /// \brief get the positions of all the atoms in the given frame
+  geom::Vec3List GetFramePositions(uint frame);  
+  
   /// \brief copy atom positions of given frame to stored atoms in entity
   void CopyFrame(uint frame);