scoringOptimizer.h

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

#ifndef BALL_SCORING_COMMON_SCORINGOPTIMIZER_H
#define BALL_SCORING_COMMON_SCORINGOPTIMIZER_H

#include <BALL/SCORING/COMMON/scoringFunction.h>


namespace BALL
{
  class BALL_EXPORT ScoringOptimizer
  {
    public:
      ScoringOptimizer(Options& options, bool train);

      void addComplex(String name, String receptor_file, String ligand_file, double binding_free_energy);

      void evaluate(double* correlation = 0, double* R2 = 0, double* RMSE = 0, Size* no_valid_complexes = 0);

      void printMatrix(std::ostream& out = std::cout);

      struct Result
      {
        std::list<double> predictions;
        std::list<double> expected_affinities;
        std::list<String> target_names;
        std::vector<std::vector<double> > score_contributions;
        std::vector<String> score_contribution_names;
      };

      const Result* getResult();

    private:
      struct Complex
      {
        String name;
        String receptor_file;
        String ligand_file;
        double binding_free_energy;
      };

      list<Complex> complexes_;

      Options options_;
      String scoring_function_name_;

      Result result_;

      bool train_;

      ScoringFunction* createScoringFunction(System& receptor, System& ligand);
  };

  static double getMean(const list<double>& v);

  static double getCovariance(const list<double>& v1, const list<double>& v2, double mean1, double mean2);

  static double getStddev(const list<double>& m, double mean);

  static double getSumOfSquares(const list<double>& m, double mean);
}


#endif // BALL_SCORING_COMMON_SCORINGOPTIMIZER_H