BALL::Rescoring1D Class Reference

#include <BALL/SCORING/FUNCTIONS/rescoring1D.h>

Inheritance diagram for BALL::Rescoring1D:

Public Member Functions
	Rescoring1D (AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
Public Member Functions inherited from BALL::Rescoring
	Rescoring (AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
virtual	~Rescoring ()
void	addScoreContributions (Molecule *mol)
void	recalibrate ()
virtual double	rescore (Molecule *mol)
void	saveModel (String filename)
void	loadModel (String filename)
void	calculateQuality (double &correlation, double &q2, double &std_error)
const String &	getName ()

Protected Member Functions
void	setup_ ()
void	generateScoreContributions_ (vector< vector< double > > *matrix, vector< double > *v)
Protected Member Functions inherited from BALL::Rescoring
virtual void	generateScoreContributions_ (Molecule *, vector< vector< double > > *, vector< double > *)
void	setup_ ()

Protected Attributes
const Protein *	protein_
Protected Attributes inherited from BALL::Rescoring
ScoringFunction *	scoring_function_
RescoreQSARData	data_
QSAR::RegressionModel *	model_
String	free_energy_label_
String	ff_filename_
bool	convert_
bool	use_calibration_
vector< double >	predicted_affinities_
vector< double >	experimental_affinities_
bool	check_applicability_
String	name_
std::ofstream	stddev_out_

Detailed Description

Definition at line 13 of file rescoring1D.h.

Constructor & Destructor Documentation

Rescoring1D()

BALL::Rescoring1D::Rescoring1D	(	AtomContainer &	receptor,
		AtomContainer &	reference_ligand,
		Options &	options,
		String	free_energy_label,
		ScoringFunction *	sf )

Member Function Documentation

generateScoreContributions_()

void BALL::Rescoring1D::generateScoreContributions_ ( vector< vector< double > > * matrix, vector< double > * v )

protected

setup_()

void BALL::Rescoring1D::setup_ ( )

protected

Member Data Documentation

protein_

const Protein* BALL::Rescoring1D::protein_

protected

Definition at line 20 of file rescoring1D.h.