BALL::Rescoring3D Class Reference

#include <BALL/SCORING/FUNCTIONS/rescoring3D.h>

Inheritance diagram for BALL::Rescoring3D:

Public Member Functions
	Rescoring3D (AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
std::list< std::pair< String, RegularData3D * > >	generateRegularData3DGrids ()
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_ (Molecule *mol, std::vector< std::vector< double > > *matrix, std::vector< double > *v)
virtual void	generateAtomScoreContributions_ (const Atom *atom, std::vector< double > &contributions)
Protected Member Functions inherited from BALL::Rescoring
void	setup_ ()

Protected Attributes
Size	sizeX_
Size	sizeY_
Size	sizeZ_
double	resolution_
Vector3	origin_
std::vector< String >	reg3D_grid_names_
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 15 of file rescoring3D.h.

Constructor & Destructor Documentation

BALL::Rescoring3D::Rescoring3D	(	AtomContainer &	receptor,
		AtomContainer &	reference_ligand,
		Options &	options,
		String	free_energy_label,
		ScoringFunction *	sf
	)

Member Function Documentation

virtual void BALL::Rescoring3D::generateAtomScoreContributions_ ( const Atom *  atom, std::vector< double > &  contributions  )

protectedvirtual

Obtain score-contributions for a single atom. Overloaded by class Rescoring4D

Reimplemented in BALL::Rescoring4D.

std::list<std::pair<String, RegularData3D*> > BALL::Rescoring3D::generateRegularData3DGrids

(

)

void BALL::Rescoring3D::generateScoreContributions_ ( Molecule *  , std::vector< std::vector< double > > *  , std::vector< double > *    )

protectedvirtual

If the Rescoring-approach uses training and a QSAR-model, this function should be implemented in the derived class and should generate score-contributions for the given molecule and add them to 'matrix' or, if matrix == NULL, to 'v'. The default function of this base-class does nothing.

Reimplemented from BALL::Rescoring.

void BALL::Rescoring3D::setup_ ( )

protected

Member Data Documentation

Vector3 BALL::Rescoring3D::origin_

protected

Definition at line 37 of file rescoring3D.h.

std::vector<String> BALL::Rescoring3D::reg3D_grid_names_

protected

the names for the RegularData3D-grids to be created by generateRegularData3DGrids()

Definition at line 40 of file rescoring3D.h.

double BALL::Rescoring3D::resolution_

protected

Definition at line 36 of file rescoring3D.h.

Size BALL::Rescoring3D::sizeX_

protected

Definition at line 33 of file rescoring3D.h.

Size BALL::Rescoring3D::sizeY_

protected

Definition at line 34 of file rescoring3D.h.

Size BALL::Rescoring3D::sizeZ_

protected

Definition at line 35 of file rescoring3D.h.