kernelModel.h

Go to the documentation of this file.

// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
//

#ifndef KMODEL
#define KMODEL

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

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

#ifndef KERNEL
#include <BALL/QSAR/kernel.h>
#endif



namespace BALL
{
  namespace QSAR
  {
    class BALL_EXPORT KernelModel : public NonLinearModel
    {
      public:
        KernelModel(const QSARData& q, int k_type, double p1, double p2);
        
        KernelModel(const QSARData& q, String f, String g);
            
        KernelModel(const QSARData& q, Eigen::VectorXd& w);
        
        KernelModel(const QSARData& q, const LinearModel& lm, int column);
        
        ~KernelModel();
        
        virtual void saveToFile(string filename);
        
        virtual void readFromFile(string filename);
        
        virtual Eigen::VectorXd predict(const vector<double>& substance, bool transform);
        
        void operator=(const Model& m);

        EIGEN_MAKE_ALIGNED_OPERATOR_NEW
        
        Kernel* kernel;

        
      protected:
        
        Eigen::MatrixXd K_;
        
        //Matrix B;
        
        
        void calculateOffsets();
        
        void readKernelParametersFromFile(std::ifstream& in);
        void saveKernelParametersToFile(std::ofstream& out);
        void saveTrainingResult(std::ofstream& out);
        void readTrainingResult(std::ifstream& input, int no_substances, int no_y);
        
        friend class RegressionValidation;
        //}@
        
      
    };
  }
}


#endif // NLMODEL