#include <BALL/DOCKING/COMMON/result.h>

Classes
class	ResultData

Public Member Functions
	Result ()

	Result (const Result::Method &_method)

	Result (const Result &res)

	Result (const Result &res, const HashSet< String > &IDs)

virtual	~Result ()

void	clear ()

void	operator= (const Result &res)

void	operator+= (const Result &res)

Result::Method	getMethod ()

String	getMethodString ()

void	setMethod (Result::Method _method)

const vector< String > *	getInputConformations ()

Conformation *	getInputConformer (Ligand *lig) throw (Exception::GeneralException)

Conformation *	getFirstOutputConformation (Ligand *lig) throw (Exception::GeneralException)

vector< Result::ResultData >	getOutputConformations (Ligand *lig)

const HashSet< String > *	getInputIds ()

HashSet< String >	getOutputIds ()

ResultData	getOutputData (String id)

bool	hasOutputData (String id)

void	add (Conformation *lig_conf_in, ResultData &rd)

void	add (Conformation lig_conf_in, Conformation lig_conf_out, int scoringmethod, double energy, Conformation *rec_conf)

void	add (const String &lig_conf_in, const String &lig_conf_out, int scoringmethod, double energy, const String &rec_conf)

void	add (String lig_conf_id_in, Result::ResultData &rd)

const vector < Result::ResultData > *	get (String inpose_id)

void	erase (const FlexibleMolecule *flexmol)

void	erase (const String &ID)

void	sort (const list< String > &input_order, list< String > &output_order)

void	setTimestamp (const String &timestamp)

const String &	getTimestamp ()

void	setDescription (const String &text)

const String &	getDescription ()

void	setToolInfo (const String &toolinfo)

const String &	getToolInfo ()

const HashMap< String, vector < ResultData > > *	getData ()

Static Public Member Functions
static Result::Method	getMethod (int i)

static Result *	makeLigandImportResult ()

static Result *	makeReceptorImportResult ()

static Result *	makeDockingResult ()

static Result *	makeRescoringResult ()

static String	toString (const ResultData &rd)

Protected Attributes
String	timestamp_

String	toolinfo_

Result::Method	method

HashMap< String, vector < ResultData > >	result_data_

HashMap< String, ResultData >	result_output_data_

vector< String >	input_conformations_

HashSet< String >	input_conformations_map_

String	description_

Detailed Description

Result class. This class represents a result that occur within virtual screening workflows, like docking results or rescoring results.

Definition at line 21 of file result.h.

Constructor & Destructor Documentation

BALL::Result::Result ( )

BALL::Result::Result ( const Result::Method & _method )

BALL::Result::Result ( const Result & res )

Copy constructor

BALL::Result::Result	(	const Result &	res,
		const HashSet< String > &	IDs
	)

Copy constructor that copies only those entries whose IDs can be found in the given HashSet.

virtual BALL::Result::~Result ( )

virtual

Member Function Documentation

void BALL::Result::add	(	Conformation *	lig_conf_in,
		ResultData &	rd
	)

Add a result entry for a Ligand conformation.

Parameters

pointer	to Ligand input conformation
ResultData

void BALL::Result::add	(	Conformation *	lig_conf_in,
		Conformation *	lig_conf_out,
		int	scoringmethod,
		double	energy,
		Conformation *	rec_conf
	)

Add a result entry for a Ligand conformation.

Parameters

pointer	to Ligand input conformation
pointer	to Ligand output conformation
scoring	method
energy
receptor	conformation

void BALL::Result::add	(	const String &	lig_conf_in,
		const String &	lig_conf_out,
		int	scoringmethod,
		double	energy,
		const String &	rec_conf
	)

void BALL::Result::add	(	String	lig_conf_id_in,
		Result::ResultData &	rd
	)

Add a result entry for a Ligand conformation.

Parameters

Ligand	input conformation String
ResultData

void BALL::Result::clear ( )

Clear all ResultData from this object.
Method information and description will be retained.

void BALL::Result::erase ( const FlexibleMolecule * flexmol )

Remove the result data for all conformations of the given FlexibleMolecule from this Result object.

void BALL::Result::erase ( const String & ID )

const vector<Result::ResultData>* BALL::Result::get ( String inpose_id )

Get result entries for a Ligand conformation String.

Parameters

Ligand input conformation String

Returns: ResultData

const HashMap<String, vector<ResultData> >* BALL::Result::getData ( )

const String& BALL::Result::getDescription ( )

Conformation* BALL::Result::getFirstOutputConformation	(	Ligand *	lig	)
throw	(	Exception::GeneralException
	)

Get the first output conformation of the result for a specific Ligand.

Parameters

pointer to Ligand

Returns: pointer to first output Conformation

const vector< String >* BALL::Result::getInputConformations ( )

Get the list of all input conformation UIDs.

Returns: vector of UIDs

Conformation* BALL::Result::getInputConformer	(	Ligand *	lig	)
throw	(	Exception::GeneralException
	)

Get the input conformation of the result for a specific Ligand.

Parameters

pointer to Ligand

Returns: pointer to input Conformation

const HashSet<String>* BALL::Result::getInputIds ( )

static Result::Method BALL::Result::getMethod ( int i )

static

Result::Method BALL::Result::getMethod ( )

Get the Method of the Result.

Returns: Method

String BALL::Result::getMethodString ( )

Get the Method string of the Result.

Returns: Method string

vector< Result::ResultData > BALL::Result::getOutputConformations ( Ligand * lig )

Get the all output conformation of the result for a specific Ligand.

Parameters

pointer to Ligand

Returns: vector of ResultData for each output conformation

ResultData BALL::Result::getOutputData ( String id )

HashSet<String> BALL::Result::getOutputIds ( )

const String& BALL::Result::getTimestamp ( )

const String& BALL::Result::getToolInfo ( )

bool BALL::Result::hasOutputData ( String id )

static Result* BALL::Result::makeDockingResult ( )

static

static Result* BALL::Result::makeLigandImportResult ( )

static

static Result* BALL::Result::makeReceptorImportResult ( )

static

static Result* BALL::Result::makeRescoringResult ( )

static

void BALL::Result::operator+= ( const Result & res )

Add the content of 'res' to this Result object

void BALL::Result::operator= ( const Result & res )

Copy the content of 'res' into this Result object

void BALL::Result::setDescription ( const String & text )

void BALL::Result::setMethod ( Result::Method _method )

Set the Method of the Result.

Parameters

Method

void BALL::Result::setTimestamp ( const String & timestamp )

void BALL::Result::setToolInfo ( const String & toolinfo )

void BALL::Result::sort	(	const list< String > &	input_order,
		list< String > &	output_order
	)

static String BALL::Result::toString ( const ResultData & rd )

static

Member Data Documentation

String BALL::Result::description_

protected

Optional String describing the method or approach that was use to generate this result (e.g. the name of the docking or rescoring algorithm)

Definition at line 210 of file result.h.

vector< String > BALL::Result::input_conformations_

protected

Definition at line 206 of file result.h.

HashSet< String > BALL::Result::input_conformations_map_

protected

Definition at line 207 of file result.h.

Result::Method BALL::Result::method

protected

Definition at line 203 of file result.h.

HashMap<String, vector<ResultData> > BALL::Result::result_data_

protected

Definition at line 204 of file result.h.

HashMap<String, ResultData> BALL::Result::result_output_data_

protected

Definition at line 205 of file result.h.

String BALL::Result::timestamp_

protected

Definition at line 201 of file result.h.

String BALL::Result::toolinfo_

protected

Definition at line 202 of file result.h.

Classes

Public Member Functions

Static Public Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation