BALL::ScoringOptimizer Class Reference

#include <BALL/SCORING/COMMON/scoringOptimizer.h>

Classes
struct	Result

Public Member Functions
	ScoringOptimizer (Options &options, bool train)
void	addComplex (String name, String receptor_file, String ligand_file, double binding_free_energy)
void	evaluate (double *correlation=0, double *R2=0, double *RMSE=0, Size *no_valid_complexes=0)
void	printMatrix (std::ostream &out=std::cout)
const Result *	getResult ()

Detailed Description

Class for evaluating and optimizing ScoringFunctions on a given set of receptor-ligand complexes whose binding free energy is known

Definition at line 15 of file scoringOptimizer.h.

Constructor & Destructor Documentation

BALL::ScoringOptimizer::ScoringOptimizer	(	Options &	options,
		bool	train
	)

Member Function Documentation

void BALL::ScoringOptimizer::addComplex	(	String	name,
		String	receptor_file,
		String	ligand_file,
		double	binding_free_energy
	)

void BALL::ScoringOptimizer::evaluate	(	double *	correlation = 0,
		double *	R2 = 0,
		double *	RMSE = 0,
		Size *	no_valid_complexes = 0
	)

const Result* BALL::ScoringOptimizer::getResult

(

)

void BALL::ScoringOptimizer::printMatrix

(

std::ostream &

out = std::cout

)