gpModel.h

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/* gpModel.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 GPMODEL
#define GPMODEL

#ifndef KMODEL
#include <BALL/QSAR/kernelModel.h>
#endif

#ifndef NLMODEL
#include <BALL/QSAR/nonlinearModel.h>
#endif

namespace BALL
{
  namespace QSAR
  { 
    class BALL_EXPORT GPModel : public KernelModel
    {
      public:
        GPModel(const QSARData& q, int k_type, double p1, double p2=-1);
        
        GPModel(const QSARData& q, Vector<double>& w);
        
        GPModel(const QSARData& q, String s1, String s2);
        
        GPModel(const QSARData& q, const LinearModel& lm, int column);

        ~GPModel();
        
        void train();
        
        Vector<double> predict(const vector<double>& substance, bool transform=1);
        
        double calculateStdErr();
        
        void setParameters(vector<double>& v);
        
        vector<double> getParameters() const;
        
      private:
        Matrix<double> L_;
        
        Vector<double> input_;
        
        Vector<double> K_t_;
        
        double lambda_;
    };
  }
}

#endif // GPMODEL