torsion_handle.hh

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//------------------------------------------------------------------------------
// This file is part of the OpenStructure project <www.openstructure.org>
//
// Copyright (C) 2008-2020 by the OpenStructure authors
//
// This library is free software; you can redistribute it and/or modify it under
// the terms of the GNU Lesser General Public License as published by the Free
// Software Foundation; either version 3.0 of the License, or (at your option)
// any later version.
// This library is distributed in the hope that it will be useful, but WITHOUT
// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
// FOR A PARTICULAR PURPOSE.  See the GNU Lesser General Public License for more
// details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with this library; if not, write to the Free Software Foundation, Inc.,
// 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA
//------------------------------------------------------------------------------
#ifndef OST_TORSION_HANDLE_HH
#define OST_TORSION_HANDLE_HH

#include <ost/mol/impl/torsion_impl_fw.hh>
#include <ost//mol/atom_handle.hh>

#include <ost/mol/entity_visitor_fw.hh>

namespace ost { namespace mol {

class DLLEXPORT_OST_MOL TorsionHandle {
public:
  TorsionHandle();
  TorsionHandle(const impl::TorsionImplP& im);


  operator bool() const;
  bool IsValid() const;
  
  void Apply(EntityVisitor& v);

  const String& GetName() const;


  AtomHandle GetFirst() const;
  AtomHandle GetSecond() const;
  AtomHandle GetThird() const;
  AtomHandle GetFourth() const;
    
  Real GetAngle() const;
  geom::Vec3 GetPos() const;
  geom::Vec3 GetOriginalPos() const;

  impl::TorsionImplP& Impl() {
    return impl_;
  }
  
  const impl::TorsionImplP& Impl() const {
    return impl_;
  }
protected:
    void CheckValidity() const; 
private:
  impl::TorsionImplP impl_;
};
                      
Real DLLEXPORT_OST_MOL DihedralAngle(const AtomHandle& a1, 
                                        const AtomHandle& a2,
                                        const AtomHandle& a3, 
                                        const AtomHandle& a4);

DLLEXPORT_OST_MOL std::ostream& operator<<(std::ostream& os,
                                            const TorsionHandle& torsion);

}} // ns

#endif