classificationValidation.h

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

#ifndef CLASVALIDATION
#define CLASVALIDATION

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

#ifndef VALIDATION
#include <BALL/QSAR/validation.h>
#endif

#include <iterator>


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

        EIGEN_MAKE_ALIGNED_OPERATOR_NEW
        
        
        void crossValidation(int k, bool restore=1);
        
        double getCVRes();
        
        double getFitRes();
        
        void setCVRes(double d);
        
        void testInputData(bool transform=0);
        
        const Eigen::MatrixXd* getConfusionMatrix();
        
        const Eigen::VectorXd* getClassResults();
        
        void bootstrap(int k, bool restore=1);
        
        const Eigen::MatrixXd& yRandomizationTest(int runs, int k);
        
        double getAccuracyCV();
        
        double getAccuracyInputTest();
        
        void selectStat(int s);
        
        void saveToFile(string filename) const;
        
        void saveToFile(string filename, const double& quality_input_test, const double& predictive_quality) const;
        
        void readFromFile(string filename);
        
        
        
      private:
        void testAllSubstances(bool transform);
        
        void calculateAverageSensitivity();
        
        void calculateWeightedSensitivity();
        
        void calculateOverallAccuracy();
        
        void calculateAverageMCC();
        
        void calculateOverallMCC();
        
        void calculateTDR();
        
        
        Eigen::MatrixXd confusion_matrix_;
        
        Eigen::VectorXd class_results_;
      
        double quality_;
        
        double quality_input_test_;
        
        double quality_cv_;

        ClassificationModel* clas_model;
        
        void (ClassificationValidation::* qualCalculation)();
        
        
  
    };
  }
}



#endif // REGVALIDATION