OpenStructure: stage/include/ost/mol/impl/dihedral.hh Source File

00001 //------------------------------------------------------------------------------
00002 // This file is part of the OpenStructure project <www.openstructure.org>
00003 //
00004 // Copyright (C) 2008-2011 by the OpenStructure authors
00005 //
00006 // This library is free software; you can redistribute it and/or modify it under
00007 // the terms of the GNU Lesser General Public License as published by the Free
00008 // Software Foundation; either version 3.0 of the License, or (at your option)
00009 // any later version.
00010 // This library is distributed in the hope that it will be useful, but WITHOUT
00011 // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
00012 // FOR A PARTICULAR PURPOSE.  See the GNU Lesser General Public License for more
00013 // details.
00014 //
00015 // You should have received a copy of the GNU Lesser General Public License
00016 // along with this library; if not, write to the Free Software Foundation, Inc.,
00017 // 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA
00018 //------------------------------------------------------------------------------
00019 #ifndef OST_BASE_DIHEDRAL_HH
00020 #define OST_BASE_DIHEDRAL_HH
00021 
00022 #include <ost/mol/module_config.hh>
00023 #include <ost/mol/impl/atom_impl_fw.hh>
00024 #include <ost/geom/vec3.hh>
00025 
00026 namespace ost { namespace mol { namespace impl {
00027   
00031 class Dihedral {
00032 public:
00035   Dihedral(const AtomImplPtr& atom1, 
00036            const AtomImplPtr& atom2, 
00037            const AtomImplPtr& atom3,
00038            const AtomImplPtr& atom4);
00041   Dihedral(const AtomImplList& atoms);
00042     
00044   Real GetAngleXCS() const;
00045   
00047   Real GetAngleICS() const;
00048   
00055   void SetAngleICS(Real angle, bool update_other);
00056   
00057   geom::Vec3 GetPos() const;
00058   geom::Vec3 GetOriginalPos() const;
00059 
00060   bool IsAtomInvolved(const AtomImplPtr& atom);
00061     
00062   AtomImplPtr GetFirst() const;
00063   
00064   AtomImplPtr GetSecond() const;
00065   
00066   AtomImplPtr GetThird() const;
00067   
00068   AtomImplPtr GetFourth() const;
00069   
00070   bool Matches(const AtomImplPtr& a1, const AtomImplPtr& a2, 
00071                const AtomImplPtr& a3, const AtomImplPtr& a4) const;  
00072     
00073 private:
00074   AtomImplList atoms_;
00075 };
00076 
00077 }}}
00078 
00079 #endif