dockProblem.h

Go to the documentation of this file.

// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Jan Fuhrmann, Marcel Schumann $
// ----------------------------------------------------
 
#ifndef BALL_DOCKING_GENETICDOCK_DOCKPROBLEM_H
#define BALL_DOCKING_GENETICDOCK_DOCKPROBLEM_H
 
#include <vector>
#include <string>
 
#include <BALL/MATHS/vector3.h>
#include <BALL/KERNEL/system.h>
#include <BALL/KERNEL/molecule.h>
#include <BALL/KERNEL/protein.h>
#include <BALL/MATHS/vector3.h>
 
#include <BALL/DOCKING/GENETICDOCK/rotateBonds.h>
#include <BALL/DOCKING/GENETICDOCK/geneticAlgorithm.h>
#include <BALL/DOCKING/GENETICDOCK/evolutionaryDocking.h>
 
#include <BALL/DOCKING/GENETICDOCK/parameter.h>
#include <BALL/SCORING/COMMON/scoringFunction.h>
 
#include <BALL/MATHS/matrix44.h>
#include <BALL/MATHS/quaternion.h>
 
#ifndef BALL_DOCKING_COMMON_CONFORMATIONSET_H
# include <BALL/DOCKING/COMMON/conformationSet.h>
#endif // BALL_DOCKING_COMMON_CONFORMATIONSET_H
 
namespace BALL
{
 
  class BALL_EXPORT BALL_DEPRECATED DockProblem
  {
    public:
      DockProblem();

      DockProblem(AtomContainer& sys_lig, BALL::ScoringFunction* sf, EvolutionaryDocking* docker, bool post_dock_optimization);
 

      virtual ~DockProblem();
 
 
      virtual void setup(AtomContainer& sys_lig);
 

      virtual double calculate();

      void move();

      bool redraw();
 
      AtomContainer* getLigand();
 
 
      void connectTo(GeneticAlgorithm* opt);
 
 
    protected:
 
      EvolutionaryDocking* docker_;
 
      DoubleParameter double_parameter_;
 
      QuaternionParameter quaternion_parameter_;

      AtomContainer* ligand_, *draw_ligand_;

      Vector3 t_origin_, t_extension_;
 
      Vector3 binding_pocket_center_;

      BALL::ScoringFunction* scoring_function_;

      std::vector<Vector3 > ligand_positions_;

      RotateBonds* rb_;
 
 

      void restore();

      Options opt_;
 
      bool redraw_;
 
      bool post_dock_optimization_;
 
  };
}
 
#endif /* BALL_DOCKING_GENETICDOCK_DOCKPROBLEM_H */