rotateBond.h

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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Jan Fuhrmann, Marcel Schumann $
// ----------------------------------------------------

#ifndef BALL_DOCKING_GENETICDOCK_ROTATE_BOND_H
#define BALL_DOCKING_GENETICDOCK_ROTATE_BOND_H

#include <BALL/DATATYPE/hashSet.h>
#include <BALL/MATHS/angle.h>
#include <BALL/MATHS/matrix44.h>

// This class changes the rotation angle(radians) around a defined axis, furthermore it is possible to select
// 2 additional atoms to calculate and change the dihedral angle. The rotation axis must not be contained in a
// ring system. If this condition holds true, the molecule is divided by the rotation axis. All atoms of the
// lighter part rotate while the larger part of the molecule remains unchanged.


namespace BALL
{
  class Atom;
  class Bond;

  class BALL_EXPORT RotateBond
    {
    public:

      RotateBond();

      RotateBond(const RotateBond&);

      RotateBond(const Bond&);

      RotateBond(Atom*, Atom*);

      RotateBond(const Bond&, Atom*, Atom*);

      RotateBond(Atom*, Atom*, Atom*, Atom*);

      ~RotateBond();

      void rotate(const Angle&, bool restorePosition = true);

      void setDihedral(const Angle&);

      Angle getDihedral();

      bool operator<(const RotateBond& rb);

    private:

      Atom* hinge_;

      Atom* nail_;

      Atom* dihedral_lite_;

      Atom* dihedral_heavy_;

      HashSet<Atom*> rotate_atoms_;

      void collectAtoms(Atom*,
      Atom*,
      Atom*,
      HashSet<Atom*>&);

      void setup(Atom*, Atom*, Atom*, Atom*);
    };
}


#endif /* BALL_DOCKING_GENETICDOCK_ROTATE_BOND_H */