scoringComponent.h

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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------

#ifndef BALL_SCORING_COMMON_SCORINGCOMPONENT_H
#define BALL_SCORING_COMMON_SCORINGCOMPONENT_H

#include <BALL/DATATYPE/string.h>
#include <BALL/SCORING/COMMON/baseFunction.h>
#include <BALL/SCORING/COMMON/scoringFunction.h>

#include <BALL/KERNEL/atom.h>


namespace BALL
{
  class ScoringFunction;

  class BALL_EXPORT ScoringComponent
  {
    public:

      ScoringComponent();

      ScoringComponent(const ScoringComponent& sc);

      ScoringComponent(ScoringFunction& sf);

      void selectBaseFunction(String function);

      virtual ~ScoringComponent();

      virtual void clear();

      virtual bool setup();

      virtual void setupLigand();

      ScoringFunction* getScoringFunction() const;

      void setScoringFunction(ScoringFunction& sf);

      String getName() const;

      void setName(const String& name);

      const String& getTypeName();

      //virtual double getScore() const;

      double getRawScore() const;

      double getScaledScore() const;

      virtual void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);

      virtual double updateScore();

      virtual void setLigandIntraMolecular(bool b);

      bool isLigandIntraMolecular();

      bool isGridable();

      bool isAtomPairwise();

      void setCoefficient(const double& coeff);

      const double& getCoefficient();

      void setNormalizationParameters(double stddev, double mean);

      void getNormalizationParameters(double& stddev, double& mean);

      bool isEnabled();

      void enable();

      void disable();

    protected:
      bool ligand_intra_molecular_;

      bool gridable_;

      bool atom_pairwise_;

      ScoringFunction* scoring_function_;

      ScoringBaseFunction* base_function_;

      double score_;

      double coefficient_;

      double stddev_;
      double mean_;

      double scaleScore(double score) const;

      bool enabled_;

      String type_name_;

    private:
      String name_;
  };
}

#endif // BALL_SCORING_COMMON_SCORINGCOMPONENT_H