pcrModel.h

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/* pcrModel.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 PCRMODEL
#define PCRMODEL

#ifndef LMODEL
#include <BALL/QSAR/linearModel.h>
#endif

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

#include <BALL/QSAR/rrModel.h>

#include <BALL/QSAR/latentVariableModel.h>


namespace BALL 
{
  namespace QSAR
  {
    class BALL_EXPORT PCRModel : public LinearModel, public LatentVariableModel
    {
      public:

        PCRModel(const QSARData& q, double frac_var=0.99);

        ~PCRModel();
        
        void train();
        
        
        void setFracVar(double frac_var);
        
        void setParameters(vector<double>& v);
        
        vector<double> getParameters() const;
        
        static void calculateEigenvectors(const Matrix<double>& data, double frac_var, Matrix<double>& output);

        
        
      protected:
        
        double frac_var_; 

    };
  }
}

#endif // PCRMODEL

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