allModel.h

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/* allModel.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 ALLMODEL
#define ALLMODEL

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


namespace BALL
{
  namespace QSAR 
  {

    class BALL_EXPORT ALLModel : public NonLinearModel
    { 
      public:
        ALLModel(const QSARData& q, double kw=4);

        ~ALLModel();
        
        void setKw(double kw);
        
        virtual Vector<double> predict(const vector<double>& substance, bool transform=1);
        
        void train(){};
        
        virtual bool optimizeParameters(int d, int no_steps);
        
        double getKw();
        
        virtual void setParameters(vector<double>& v);
        
        virtual vector<double> getParameters() const;
        
        void saveToFile(string filename);
        
        void readFromFile(string filename);
        
        
      protected:
        
        virtual void calculateWeights(BALL::Matrix<double>& dist, BALL::Vector<double>& w);
        
        void calculateXX(BALL::Vector<double>& w, BALL::Matrix<double>& res);
      
        void calculateXY(BALL::Vector<double>& w, BALL::Matrix<double>& res);
        
        void calculateEuclDistanceMatrix(BALL::Matrix<double>& m1, BALL::Matrix<double>& m2, BALL::Matrix<double>& output);
        
        
        double kw_;
        double lambda_;
    };
  }
}

#endif // ALLMODEL

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