classificationValidation.h

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/* classificationValidation.h
 * 
 * Copyright (C) 2009 Marcel Schumann
 * 
 * This file is part of QuEasy -- A Toolbox for Automated QSAR Model
 * Construction and Validation.
 * QuEasy is free software; you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation; either version 3 of the License, or (at
 * your option) any later version.
 * 
 * QuEasy is distributed in the hope that it will be useful, but
 * WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
 * General Public License for more details.
 * 
 * You should have received a copy of the GNU General Public License
 * along with this program; if not, see <http://www.gnu.org/licenses/>.
 */

// -*- 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 <gsl/gsl_randist.h>
#include <gsl/gsl_cdf.h>
#include <iterator>


namespace BALL
{ 
  namespace QSAR
  {
    class ClassificationModel;
    class BALL_EXPORT ClassificationValidation : public Validation
    {
      public:
        ClassificationValidation(ClassificationModel* m);
        
        
        void crossValidation(int k, bool restore=1);
        
        double getCVRes();
        
        double getFitRes();
        
        void setCVRes(double d);
        
        void testInputData(bool transform=0);
        
        const BALL::Matrix<double>* getConfusionMatrix();
        
        const BALL::Vector<double>* getClassResults();
        
        void bootstrap(int k, bool restore=1);
        
        const BALL::Matrix<double>& 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();
        
        
        BALL::Matrix<double> confusion_matrix_;
        
        Vector<double> class_results_;
      
        double quality_;
        
        double quality_input_test_;
        
        double quality_cv_;

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



#endif // REGVALIDATION

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