small extension to ICSEditor::RotateTorsionAngle

git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@2106 5a81b35b-ba03-0410-adc8-b2c5c5119f08

modules/mol/base/pymod/export_editors.cc

@@ -48,6 +48,11 @@ void (ICSEditor::*set_torsion_a)(TorsionHandle, Real)=&ICSEditor::SetTorsionAngl
 void (ICSEditor::*set_torsion_b)(const AtomHandle&, const AtomHandle&,
                                  const AtomHandle&, const AtomHandle&,
                                  Real)=&ICSEditor::SetTorsionAngle;
+
+void (ICSEditor::*rotate_torsion_a)(TorsionHandle, Real)=&ICSEditor::RotateTorsionAngle;
+void (ICSEditor::*rotate_torsion_b)(const AtomHandle&, const AtomHandle&,
+                                    const AtomHandle&, const AtomHandle&,
+                                    Real)=&ICSEditor::RotateTorsionAngle;
                                  
 BOOST_PYTHON_MEMBER_FUNCTION_OVERLOADS(X_insert_atom_overloads, 
                                        EditorBase::InsertAtom, 3, 4)
@@ -94,7 +99,8 @@ void export_Editors()
     .def("SetBondLength", &ICSEditor::SetBondLength)
     .def("SetTorsionAngle", set_torsion_a)
     .def("SetTorsionAngle", set_torsion_b)    
-    .def("RotateTorsionAngle", &ICSEditor::RotateTorsionAngle)
+    .def("RotateTorsionAngle", rotate_torsion_a)
+    .def("RotateTorsionAngle", rotate_torsion_b)
     .def("UpdateXCS", &ICSEditor::UpdateXCS)
     .def("__exit__", &ICSEditor::UpdateXCS)
   ;  

modules/mol/base/src/ics_editor.cc

@@ -113,6 +113,23 @@ void ICSEditor::RotateTorsionAngle(TorsionHandle torsion, Real angle)
 }
 
 
+void ICSEditor::RotateTorsionAngle(const AtomHandle& atom_a,
+                                   const AtomHandle& atom_b,
+                                   const AtomHandle& atom_c,
+                                   const AtomHandle& atom_d, Real angle)
+{
+  CheckHandleValidity(atom_a);
+  CheckHandleValidity(atom_b);
+  CheckHandleValidity(atom_c);
+  CheckHandleValidity(atom_d);
+  impl::Dihedral d(atom_a.Impl(), atom_b.Impl(), atom_c.Impl(), atom_d.Impl());
+  Real cur_angle=d.GetAngleICS();
+  d.SetAngleICS(cur_angle+angle);
+  ent_.Impl()->MarkXCSDirty();
+  this->Update();
+}
+
+
 void ICSEditor::SetTorsionAngle(const AtomHandle& atom_a, 
                                 const AtomHandle& atom_b,
                                 const AtomHandle& atom_c, 

modules/mol/base/src/ics_editor.hh

@@ -78,6 +78,12 @@ public:
   /// \brief  rotate torsion angle
   void RotateTorsionAngle(TorsionHandle torsion, Real delta);  
 
+  void RotateTorsionAngle(const AtomHandle& atom_a,
+                          const AtomHandle& atom_b,
+                          const AtomHandle& atom_c,
+                          const AtomHandle& atom_d,
+                          Real angle);
+
   void SetTorsionAngle(const AtomHandle& atom_a, const AtomHandle& atom_b,
                        const AtomHandle& atom_c, const AtomHandle& atom_d,
                        Real angle);