regressionValidation.h

Go to the documentation of this file.

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

#ifndef BALL_QSAR_REGRESSIONVALIDATION_H
#define BALL_QSAR_REGRESSIONVALIDATION_H

#include <BALL/QSAR/common.h>

#include <BALL/QSAR/QSARData.h>

#include <BALL/QSAR/validation.h>

#include <iterator>

namespace BALL
{ 
  namespace QSAR
  {
    class RegressionModel;
    class BALL_EXPORT RegressionValidation : public Validation
    { 
      public:
        RegressionValidation(RegressionModel* m);

        ~RegressionValidation();

        EIGEN_MAKE_ALIGNED_OPERATOR_NEW
        
        
        void crossValidation(int k, bool restore=true);
        
        void crossValidation(int k, MatrixVector* results, bool restore=true);
        
        
        void bootstrap(int k, bool restore=1);
        
        void bootstrap(int k, MatrixVector* results, bool restore=true);
        
        void bootstrap1(int k, MatrixVector* results, bool restore=true);
        
        const Eigen::MatrixXd& yRandomizationTest(int runs, int k);
        
        double getQ2();
        
        double getR2();   
        
        double getFregr();
            
        double getFcv();
        
        double getCVRes();
        
        double getFitRes();
        
        double getMaxError();
        
        void setCVRes(double d);
    
        void setQ2(double d);
        
        void testInputData(bool transform=0);
        
        void selectStat(int s);
        
        void calculateCoefficientStdErrors(int k, bool b=1);
      
        const Eigen::MatrixXd* getCoefficientStdErrors();
        
        void setCoefficientStdErrors(const Eigen::MatrixXd* stddev);
        
        void saveToFile(string filename) const;
        
        void saveToFile(string filename, const double& r2, const double& q2, const Eigen::MatrixXd& coefficient_stddev, const Eigen::MatrixXd& yRand_results) const;
        
        void readFromFile(string filename);
        
  
      private:
        
        struct BackupData
        {
          EIGEN_MAKE_ALIGNED_OPERATOR_NEW

          Eigen::MatrixXd descriptor_matrix;
          Eigen::MatrixXd training_result;
          Eigen::MatrixXd Y;
          Eigen::MatrixXd K;
          Eigen::MatrixXd latent_variables;
          Eigen::MatrixXd loadings;
          Eigen::MatrixXd weights;
        };
        
        
        void testAllSubstances(bool transform);
        
        void backupTrainingResults();
        
        void restoreTrainingResults();
        
        
        
        double ssR_;
        
        double ssE_;
        
        double ssY_;
        
        double std_err_;
  
        double Q2_;
  
        double F_cv_;
        
        double F_regr_;
  
        double R2_;
        
        double max_error_;
        
        double quality_;
        
        double (RegressionValidation::* predQualFetcher_)();
        
        double (RegressionValidation::* fitQualFetcher_)();
        
        void calculateQOF();
        
        Eigen::MatrixXd coefficient_stderr_;
        
        RegressionModel* regr_model_;
        
        BackupData backup_data_;
        
        void (RegressionValidation::* qualCalculation)();
        
    };
  }
}



#endif // BALL_QSAR_REGRESSIONVALIDATION_H