regressionModel.h

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/* regressionModel.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 REGRESSION
#define REGRESSION

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

#ifndef REGVALIDATION
#include <BALL/QSAR/regressionValidation.h>
#endif

#include <fstream>

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

        virtual void operator=(const RegressionModel& m);
        
        
        RegressionValidation* validation;
        
        const BALL::Matrix<double>* getTrainingResult() const; 
        
        virtual void saveToFile(string filename);
        
        virtual void readFromFile(string filename);
        
        void show();
        
        
      protected:
        BALL::Matrix<double> training_result_;
        
        // RowVector holding the regression constants (one value for each feature)
        Vector<double> offsets_;
        
        
        virtual void calculateOffsets() = 0;
        
        void readDescriptorInformationFromFile(std::ifstream& in, int no_descriptors, bool transformation, int no_coefficients);
        
        void saveDescriptorInformationToFile(std::ofstream& out);
        
        
        friend class RegressionValidation;
        
    };
  }
}

#endif // REGRESSION

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