oplsModel.h

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/* oplsModel.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 OPLSMODEL
#define OPLSMODEL

#ifndef PLSMODEL
#include <BALL/QSAR/plsModel.h>
#endif



namespace BALL
{
  namespace QSAR
  {
    class BALL_EXPORT OPLSModel : public PLSModel
    {
      public:
        OPLSModel(const QSARData& q);

        ~OPLSModel();
        
        


        void train();
        
        const Matrix<double>* getWOrtho();
        
        const Matrix<double>* getTOrtho();
        
        int getNoOrthoComponents();
        
        void setNoOrthoComponents(int d);
        
        bool optimizeParameters(int k, int no_steps);
        //RowVector predict(const vector<double>& substance, bool transform);
        
        void setParameters(vector<double>& v);
        
        vector<double> getParameters() const;
        
        
      private:
        Matrix<double> T_ortho_;
        Matrix<double> W_ortho_;
        
        int no_ortho_components_;
    };
  }
}


#endif // OPLSMODEL

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