rescoring.h

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

#ifndef BALL_SCORING_FUNCTIONS_RESCORING_H
#define BALL_SCORING_FUNCTIONS_RESCORING_H

#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <BALL/FORMAT/genericMolFile.h>
#include <BALL/QSAR/QSARData.h>
#include <BALL/QSAR/regressionModel.h>


namespace BALL
{
    class BALL_EXPORT Rescoring
    {
      public:

        Rescoring(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options, String free_energy_label, ScoringFunction* sf);

        virtual ~Rescoring();

        void addScoreContributions(Molecule* mol);

        void recalibrate();

        virtual double rescore(Molecule* mol);

        void saveModel(String filename);

        void loadModel(String filename);

        void calculateQuality(double& correlation, double& q2, double& std_error);

        const String& getName();


      protected:

        class RescoreQSARData
          : public QSAR::QSARData
        {
          public:

            friend class Rescoring;
            friend class Rescoring3D;
        };

        virtual void generateScoreContributions_(Molecule* /*mol*/, vector<vector<double> >* /*matrix*/, vector<double>* /*v*/) {};

        void setup_();

        ScoringFunction* scoring_function_;

        RescoreQSARData data_;
        QSAR::RegressionModel* model_;
        String free_energy_label_;
        String ff_filename_;
        bool convert_;

        bool use_calibration_;

        vector<double> predicted_affinities_;

        vector<double> experimental_affinities_;

        bool check_applicability_;

        String name_;

        std::ofstream stddev_out_;
    };

}

#endif //BALL_SCORING_FUNCTIONS_RESCORING_H