gridAnalysis.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//

#ifndef BALL_DOCKING_COMMON_GRIDANALYSIS_H
#define BALL_DOCKING_COMMON_GRIDANALYSIS_H

#ifndef BALL_SCORING_COMMON_SCORINGFUNCTION_H
#include <BALL/SCORING/COMMON/scoringFunction.h>
#endif

#ifndef BALL_DATATYPE_REGULARDATA3D_H
#include <BALL/DATATYPE/regularData3D.h>
#endif

#include <map>

namespace BALL
{
  class BALL_EXPORT GridAnalysis
  {
    public:
      GridAnalysis(ScoringFunction* sf, AtomContainer* probe_group);

      void setResolution(const double& resolution);

      void enableSavingBestPoses(Size number_best_poses);

      RegularData3D* calculate();

      std::list<AtomContainer*> getBestPoses();

    protected:
      typedef std::multimap<double, std::pair<Vector3, Vector3> > PoseList;

      void moveProbeGroup_(const Vector3& destination);

      void rotateProbeGroup_(int axis, int degree);

      ScoringFunction* scoring_function_;

      AtomContainer probe_group_;

      double resolution_;

      Vector3 origin_;

      Vector3 center_;

      Size no_best_poses_;

      PoseList best_poses_;

      Size border_;

  };
}

#endif // BALL_DOCKING_COMMON_GRIDANALYSIS_H