GetAngle interface for EntityViews and taking AtomViews

git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@2071 5a81b35b-ba03-0410-adc8-b2c5c5119f08

modules/mol/base/pymod/export_entity.cc

@@ -46,6 +46,10 @@ StringMethod select_string=&EntityHandle::Select;
 //Connect1 conn1=&EntityHandle::Connect;
 //Connect2 conn2=&EntityHandle::Connect;
 
+
+Real (EntityHandle::*get_angle1)(const AtomHandle&, const AtomHandle&, const AtomHandle&) const = &EntityHandle::GetAngle;
+Real (EntityHandle::*get_angle2)(const AtomView&, const AtomView&, const AtomView&) const = &EntityHandle::GetAngle;
+
 BOOST_PYTHON_MEMBER_FUNCTION_OVERLOADS(X_xcs_editor_overloads, 
                                       EntityHandle::RequestXCSEditor, 0, 1)
 BOOST_PYTHON_MEMBER_FUNCTION_OVERLOADS(X_ics_editor_overloads, 
@@ -92,7 +96,8 @@ void export_Entity()
     .add_property("residue_count", &EntityHandle::GetResidueCount)
     .add_property("atom_count", &EntityHandle::GetAtomCount)
     .def("FindWithin", &EntityHandle::FindWithin)
-    .def("GetAngle", &EntityHandle::GetAngle)
+    .def("GetAngle", get_angle1)
+    .def("GetAngle", get_angle2)
     .def("FindTorsion", &EntityHandle::FindTorsion)
     .def("Apply", &EntityHandle::Apply)
     .def("Copy", &EntityHandle::Copy)

modules/mol/base/pymod/export_entity_view.cc

@@ -83,6 +83,9 @@ void export_EntityView()
   void (EntityView::* apply1)(EntityVisitor&) = &EntityView::Apply;
   void (EntityView::* apply2)(EntityViewVisitor&) = &EntityView::Apply;
 
+  Real (EntityView::*get_angle1)(const AtomHandle&, const AtomHandle&, const AtomHandle&) const = &EntityView::GetAngle;
+  Real (EntityView::*get_angle2)(const AtomView&, const AtomView&, const AtomView&) const = &EntityView::GetAngle;
+
   class_<EntityView, bases<EntityBase> >("EntityView", no_init)
     .def("Apply",apply1)
     .def("Apply",apply2)
@@ -102,6 +105,8 @@ void export_EntityView()
     .def("GetResidueCount", &EntityView::GetResidueCount)
     .def("GetChainCount", &EntityView::GetChainCount)
     .def("GetBondCount", &EntityView::GetBondCount)
+    .def("GetAngle", get_angle1)
+    .def("GetAngle", get_angle2)
     .def("FindChain", find_chain_hnd)
     .def("RemoveChain", &EntityView::RemoveChain)
     .def("FindWithin", &EntityView::FindWithin)

modules/mol/base/src/entity_handle.cc

@@ -215,6 +215,12 @@ Real EntityHandle::GetAngle(const AtomHandle& a1, const AtomHandle& a2,
   return Impl()->GetAngle(a1.Impl(), a2.Impl(), a3.Impl());
 }
 
+Real EntityHandle::GetAngle(const AtomView& a1, const AtomView& a2,
+                              const AtomView& a3) const
+{
+  return GetAngle(a1.GetHandle(), a2.GetHandle(), a3.GetHandle());
+}
+
 const geom::Mat4& EntityHandle::GetTransformationMatrix() const
 
 {

modules/mol/base/src/entity_handle.hh

@@ -253,6 +253,10 @@ public:
   Real GetAngle(const AtomHandle& a1, const AtomHandle& a2,
                 const AtomHandle& a3) const;
 
+  /// \brief  Get angle in radians between bonds a1-a2 and a2-a3
+  Real GetAngle(const AtomView& a1, const AtomView& a2,
+                const AtomView& a3) const;
+
   const geom::Mat4& GetTransformationMatrix() const;
 
 

modules/mol/base/src/entity_view.cc

@@ -697,6 +697,19 @@ std::pair<Real,Real> EntityView::GetMinMax(const String& prop,
   return std::make_pair(min_v,max_v);
 }
 
+Real EntityView::GetAngle(const AtomHandle& a1, const AtomHandle& a2,
+                const AtomHandle& a3) const
+{
+  return this->GetHandle().GetAngle(a1,a2,a3);
+}
+
+Real EntityView::GetAngle(const AtomView& a1, const AtomView& a2,
+                const AtomView& a3) const
+{
+  return this->GetHandle().GetAngle(a1.GetHandle(),a2.GetHandle(),a3.GetHandle());
+}
+
+
 #ifdef _MSC_VER
 AtomView EntityView::AddXAtom(const AtomHandle& ah, ViewAddFlags flags)
 {

modules/mol/base/src/entity_view.hh

@@ -284,6 +284,14 @@ public:
   std::pair<Real,Real> GetMinMax(const String& prop, 
                                      Prop::Level hint=Prop::UNSPECIFIED) const;
 
+  /// \brief  Get angle in radians between bonds a1-a2 and a2-a3
+  Real GetAngle(const AtomHandle& a1, const AtomHandle& a2,
+                const AtomHandle& a3) const;
+
+  /// \brief  Get angle in radians between bonds a1-a2 and a2-a3
+  Real GetAngle(const AtomView& a1, const AtomView& a2,
+                const AtomView& a3) const;
+
   /// \brief returns a string containing a human-readable summary of the
   ///     entity view
   String Dump() const;