validation.h

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/* validation.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 VALIDATION
#define VALIDATION

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

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


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

        virtual ~Validation();
        
        
        virtual void crossValidation(int k, bool restore=1) = 0;
        
        virtual double getCVRes() = 0;
        
        virtual double getFitRes() = 0;
    
        virtual void setCVRes(double d) = 0;
        
        const Matrix<double>& getYRandResults() const;
        
        virtual void testInputData(bool transform=0) = 0;
        
        virtual void bootstrap(int k,  bool restore=1) = 0;
        
        virtual const Matrix<double>& 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_;
        
        Matrix<double> test_Y_;
        
        vector<string> substances_names_;
        
        
        Model* model_;
        
        int validation_statistic_;
        
        Matrix<double> yRand_results_;
      
    };
  }
}



#endif // VALIDATION