fitModel.h

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

#ifndef BALL_QSAR_FITMODEL
#define BALL_QSAR_FITMODEL

#ifndef BALL_CONFIG_CONFIG_H
# include <BALL/CONFIG/config.h>
#endif

#ifdef BALL_HAS_GSL

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

#include <gsl/gsl_multifit_nlin.h>
#include <gsl/gsl_deriv.h>
#include <gsl/gsl_math.h>

#ifndef BALL_MATHS_PARSEDFUNCTION_H
#  include <BALL/MATHS/parsedFunction.h>
#endif

//#include <list>

namespace BALL
{
  namespace QSAR
  {
    class BALL_EXPORT FitModel : public NonLinearModel
    {
      public:
        FitModel(const QSARData& q);
        
        FitModel(const QSARData& q, vector<String>& eq, vector<double>& guess);
        
        FitModel(const QSARData& q, vector<String>& eq, vector<vector<String> >& deq, vector<double>& guess);

        //~FitModel();
        
        
        void setEquations(vector<String>& eq, vector<vector<String> >& deq);
        
        void setEquations(vector<String>& eq);
      
        void train();
        
        Eigen::VectorXd predict(const vector<double>& substance, bool transform=1);
        
        void setInitialGuess(vector<double>& d);
        
        
      private:
        vector<String> allEquations_;
        
        vector<vector<String> > allDiffEquations_;
        
        //vector<String> allCoefficients;
        
        vector<double> initial_guess_;

    };
  

        
    const Eigen::MatrixXd* fitX;
    Eigen::MatrixXd* fitY;
    String* equation;
    vector<String>* diffEquations;
    ParsedFunction<double>* f;
    unsigned int c; // current column
    
    double getFunctionValue(double X, void* params);
        
    int setF(const gsl_vector* x, void* params, gsl_vector* f);
      
    int setDf(const gsl_vector * x, void* params, gsl_matrix * df);
    
    int setFdf (const gsl_vector * x, void *params, gsl_vector * f, gsl_matrix * df);
    
    gsl_multifit_function_fdf make_fdf (int (* f) (const gsl_vector *, void *, gsl_vector *),
        int (* df) (const gsl_vector *, void *, gsl_matrix *),
        int (* fdf) (const gsl_vector *, void *, gsl_vector *, gsl_matrix *),
        size_t n,
        size_t p, void * params );
    
  }
}

#endif //BALL_HAS_GSL

#endif // BALL_QSAR_FITMODEL