/usr/include/BALL/QSAR/fitModel.h is in libball1.4-dev 1.4.3~beta1-4.
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// 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:
/** @name Constructors and Destructors
*/
//@{
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();
//@}
/** @name Accessors
*/
//@{
/** sets all equations and their derivatives
@param eq vector containing one equation for each column of Y
@param deq derivatives of each equation in one vector */
void setEquations(vector<String>& eq, vector<vector<String> >& deq);
/** sets all equations but no derivatives. Since no derivatives are given, numerical derivation will be used during training. */
void setEquations(vector<String>& eq);
/** starts training the FitModel using Levenberg-Marquardt */
void train();
Eigen::VectorXd predict(const vector<double>& substance, bool transform=1);
void setInitialGuess(vector<double>& d);
//@}
private:
/** @name Attributes
*/
//@{
/** saves one equations for the prediction of each activitiy, i.e. one String for each column of Y */
vector<String> allEquations_;
/** saves all derivatives of one equation in one vector */
vector<vector<String> > allDiffEquations_;
/** saves the approximated coefficients for each equation, i.e. one String for each column of Y */
//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
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