validation.h

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

#ifndef VALIDATION
#define VALIDATION

#ifndef QSARDATA
#include <BALL/QSAR/QSARData.h>
#endif

#include <iterator>


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

        virtual ~Validation();

        EIGEN_MAKE_ALIGNED_OPERATOR_NEW
        
        
        virtual void crossValidation(int k, bool restore=1) = 0;
        
        virtual double getCVRes() = 0;
        
        virtual double getFitRes() = 0;
    
        virtual void setCVRes(double d) = 0;
        
        const Eigen::MatrixXd& getYRandResults() const;
        
        virtual void testInputData(bool transform=0) = 0;
        
        virtual void bootstrap(int k,  bool restore=1) = 0;
        
        virtual const Eigen::MatrixXd& yRandomizationTest(int runs, int k) = 0;
        
        virtual void selectStat(int s) = 0;
        
        int getStat() const;
        
        virtual void saveToFile(string filename) const = 0;
        
        virtual void readFromFile(string filename) = 0;
        
        
      protected:
        
        void setTrainingLine(int train_line, int current_line);
      
        void setTestLine(int test_line, int current_line, bool back_transform=0);
        
        void yRand();
        
        
        vector<vector<double> > test_substances_;
        
        Eigen::MatrixXd test_Y_;
        
        vector<string> substances_names_;
        
        
        Model* model_;
        
        int validation_statistic_;
        
        Eigen::MatrixXd yRand_results_;
      
    };
  }
}



#endif // VALIDATION