regressionModel.h

Go to the documentation of this file.

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

#ifndef BALL_QSAR_REGRESSIONMODEL_H
#define BALL_QSAR_REGRESSIONMODEL_H

#include <BALL/QSAR/Model.h>
#include <BALL/QSAR/regressionValidation.h>

#include <fstream>

namespace BALL
{
  class Rescoring;

  namespace QSAR
  {
    class BALL_EXPORT RegressionModel : public Model
    {
      public:
        RegressionModel(const QSARData& q);
        
        ~RegressionModel();

        EIGEN_MAKE_ALIGNED_OPERATOR_NEW

        virtual void operator=(const RegressionModel& m);
        
        
        RegressionValidation* validation;
        
        const Eigen::MatrixXd* getTrainingResult() const; 
        
        virtual void saveToFile(string filename);
        
        virtual void readFromFile(string filename);
        
        void show();
        
        
      protected:
        Eigen::MatrixXd training_result_;
        
        // RowVector holding the regression constants (one value for each feature)
        Eigen::RowVectorXd offsets_;
        
        
        virtual void calculateOffsets() = 0;
        
        void readDescriptorInformationFromFile(std::ifstream& in, int no_descriptors, bool transformation, int no_coefficients);
        
        void saveDescriptorInformationToFile(std::ofstream& out);

        friend class RegressionValidation;
        friend class Rescoring;

    };
  }
}

#endif // BALL_QSAR_REGRESSIONMODEL_H