BALL::DockResult Class Reference

#include <BALL/STRUCTURE/DOCKING/dockResult.h>

Classes
class	Compare_
class	Scoring_

Public Member Functions
Constructors and Destructors
	DockResult ()
	DockResult (const String &docking_algorithm, ConformationSet *conformation_set, const Options &docking_options)
	DockResult (const DockResult &dock_res)
virtual	~DockResult ()
Assignment
const DockResult &	operator= (const DockResult &dock_res)
Accessors: inspectors and mutators
void	setConformationSet (ConformationSet *conformation_set)
const String &	getDockingAlgorithm () const
const Options &	getDockingOptions () const
const ConformationSet *	getConformationSet () const
ConformationSet *	getConformationSet ()
const System &	getSystem () const throw ()
void	sortBy (Index scoring_index) throw (Exception::IndexOverflow)
Index	isSortedBy () const
float	operator() (Position i, Position j) throw (Exception::IndexOverflow)
const vector < ConformationSet::Conformation >	getScores (Position i) const throw (Exception::IndexOverflow)
const String &	getScoringName (Position i) const throw (Exception::IndexOverflow)
const Options &	getScoringOptions (Position i) const throw (Exception::IndexOverflow)
Size	numberOfScorings () const
void	addScoring (const String &name, const Options &options, vector< ConformationSet::Conformation > scores)
void	deleteScoring (Position i) throw (Exception::IndexOverflow)

Protected Attributes
String	docking_algorithm_
Options	docking_options_
ConformationSet *	conformation_set_
vector< Scoring_ >	scorings_
Index	sorted_by_
System	docked_system_

Reading and writing
bool	writeDockResult (const String &filename)
bool	writeDockResult (std::ostream &file) const
bool	readDockResult (const String &filename)
bool	readDockResult (std::istream &file)
std::ostream &	operator<< (std::ostream &out, const DockResult &dock_res)
std::istream &	operator>> (std::istream &in, DockResult &dock_res)

Detailed Description

Result of a (re)docking calculation. the used algorithm and its options, the conformation set which was produced by the algorithm and the scores, names and options of all scoring functions that were used for the ranking / reranking. On the one hand it allows to recieve the scores of a certain scoring, on the other hand it can return scores sorted by another scoring. This offers a simple way to compare the different scores with each other

Definition at line 29 of file dockResult.h.

Constructor & Destructor Documentation

BALL::DockResult::DockResult

(

)

Default Constructor

BALL::DockResult::DockResult	(	const String &	docking_algorithm,
		ConformationSet *	conformation_set,
		const Options &	docking_options
	)

Constructor

BALL::DockResult::DockResult

(

const DockResult &

dock_res

)

Copy constructor

virtual BALL::DockResult::~DockResult ( )

virtual

Destructor

Member Function Documentation

void BALL::DockResult::addScoring	(	const String &	name,
		const Options &	options,
		vector< ConformationSet::Conformation >	scores
	)

Add a new Scoring_ to vector scorings_ .

Parameters

name	name of the scoring function
options	options of the scoring function
scores	scores calculated by the scoring function

void BALL::DockResult::deleteScoring

(

Position

i

)

throw (Exception::IndexOverflow)

Deletes Scoring_ i of vector scorings_ .

const ConformationSet* BALL::DockResult::getConformationSet

(

)

const

Get the conformation set.

ConformationSet* BALL::DockResult::getConformationSet

(

)

Get the conformation set.

const String& BALL::DockResult::getDockingAlgorithm

(

)

const

Get the docking algorithm.

const Options& BALL::DockResult::getDockingOptions

(

)

const

Get the options of the docking algorithm.

const vector<ConformationSet::Conformation> BALL::DockResult::getScores

(

Position

i

)

const throw (Exception::IndexOverflow)

Returns the scores of scoring i.

const String& BALL::DockResult::getScoringName

(

Position

i

)

const throw (Exception::IndexOverflow)

Returns the name of scoring function of scoring i.

const Options& BALL::DockResult::getScoringOptions

(

Position

i

)

const throw (Exception::IndexOverflow)

Returns the scoring function options of scoring i.

const System& BALL::DockResult::getSystem

(

)

const throw ()

Get the docked system. Note that the system should be considered as a definition of the topology only, i.e. it is not guaranteed to be the best docking result but should only be used as a basis for the ConformationSet contained in this class.

Index BALL::DockResult::isSortedBy

(

)

const

Size BALL::DockResult::numberOfScorings

(

)

const

Returns the number of scorings.

float BALL::DockResult::operator()	(	Position	i,
		Position	j
	)		throw (Exception::IndexOverflow)

Returns score i of the scoring j in respect of the current sorting indicated by the flag sorted_by_ .

const DockResult& BALL::DockResult::operator=

(

const DockResult &

dock_res

)

Assignment operator

bool BALL::DockResult::readDockResult

(

const String &

filename

)

Reads dock result from a file. Calls readDockResult(std::istream& file) .

Parameters

filename

name of the file

Returns

true if reading was successful.

false otherwise

bool BALL::DockResult::readDockResult

(

std::istream &

file

)

Read dock result from an istream.

Parameters

file

istream

Returns

true if reading was successful.

false otherwise

void BALL::DockResult::setConformationSet

(

ConformationSet *

conformation_set

)

Sets the conformation set.

void BALL::DockResult::sortBy

(

Index

scoring_index

)

throw (Exception::IndexOverflow)

bool BALL::DockResult::writeDockResult

(

const String &

filename

)

Stores dock result in a file. Calls writeDockResult(std::ostream& file) .

Parameters

filename

name of the file

Returns

true if writing was successful.

false otherwise

bool BALL::DockResult::writeDockResult

(

std::ostream &

file

)

const

Stores dock result in an ostream.

Parameters

file

ostream

Returns

true if writing was successful.

false otherwise

Friends And Related Function Documentation

std::ostream& operator<< ( std::ostream &  out, const DockResult &  dock_res  )

friend

Operator to write dock result into an ostream. Calls writeDockResult(std::ostream& file).

std::istream& operator>> ( std::istream &  in, DockResult &  dock_res  )

friend

Operator to read dock result into an istream. Calls readDockResult(std::istream& file) .

Member Data Documentation

ConformationSet* BALL::DockResult::conformation_set_

protected

Conformation set which was produced by the docking algorithm.

Definition at line 295 of file dockResult.h.

System BALL::DockResult::docked_system_

protected

System containing the topology for the ConformationSet.

Definition at line 308 of file dockResult.h.

String BALL::DockResult::docking_algorithm_

protected

Name of docking algorithm

Definition at line 289 of file dockResult.h.

Options BALL::DockResult::docking_options_

protected

Options of the docking algorithm

Definition at line 292 of file dockResult.h.

vector<Scoring_> BALL::DockResult::scorings_

protected

Vector contains name, options and scores of each scoring function. The scores of each scoring are sorted.

Definition at line 299 of file dockResult.h.

Index BALL::DockResult::sorted_by_

protected

Flag that indicated by which scoring all scorings are sorted -1 corresponds to a sorting by snapshot index It is needed for the operator(i,j)

Definition at line 304 of file dockResult.h.