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

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

protected

void BALL::Rescoring1D::setup_ ( )

protected

const Protein* BALL::Rescoring1D::protein_

protected

Definition at line 20 of file rescoring1D.h.