classificationModel.h

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/* classificationModel.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 CLASSIFICATION
#define CLASSIFICATION

#ifndef MODELH
#include <BALL/QSAR/Model.h>
#endif

#ifndef CLASVALIDATION
#include <BALL/QSAR/classificationValidation.h>
#endif

#ifndef QSAR_EXCEPTION
#include <BALL/QSAR/exception.h>
#endif


namespace BALL
{
  namespace QSAR
  {
    class BALL_EXPORT ClassificationModel : public Model
    {
      public:
        ClassificationModel(const QSARData& q);
        
        ~ClassificationModel();

        virtual void operator=(ClassificationModel& m);
        
        
        ClassificationValidation* validation;
        
        std::vector<int> getClassLabels();
        
        
      protected:
  
        void readLabels();
        
        std::vector<int> no_substances_;
        
        void readClassInformationFromFile(std::ifstream& input, int no_classes);
        void saveClassInformationToFile(std::ofstream& out);
        
        
        
        void (ClassificationModel::* discretizeFeatures)(uint bins, BALL::Matrix<double>& discretization_information);
        
        void (ClassificationModel::* discretizeTestDataFeatures)(Vector<double>& compound, uint bins, const BALL::Matrix<double>& discretization_information);
        
        
        void equalSpaceDiscretization(uint bins, BALL::Matrix<double>& discretization_information);
        
        void equalSpaceDiscretizationTestData(Vector<double>& compound, uint bins, const BALL::Matrix<double>& discretization_information);
        
        
        
        
        
  
        std::vector<int> labels_;
        
        friend class ClassificationValidation;
        
        
        
    };
  }
}

#endif // CLASSIFICATION

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