BALL::DockResult Class Reference
[Docking of molecular structures]

Result of a (re)docking calculation. More...

#include <dockResult.h>

List of all members.

Classes
class	Compare_
	Nested class in DockResult. More...
class	Scoring_
	Nested class in DockResult. More...
Public Member Functions
Constructors and Destructors
	DockResult ()
	Default Constructor.
	DockResult (const String &docking_algorithm, ConformationSet *conformation_set, const Options &docking_options)
	Constructor.
	DockResult (const DockResult &dock_res)
	Copy constructor.
virtual	~DockResult ()
	Destructor.
Assignment
const DockResult &	operator= (const DockResult &dock_res)
	Assignment operator.
Accessors: inspectors and mutators
void	setConformationSet (ConformationSet *conformation_set)
	Sets the conformation set.
const String &	getDockingAlgorithm () const
	Get the docking algorithm.
const Options &	getDockingOptions () const
	Get the options of the docking algorithm.
const ConformationSet *	getConformationSet () const
	Get the conformation set.
ConformationSet *	getConformationSet ()
	Get the conformation set.
void	sortBy (Index scoring_index) throw (Exception::IndexOverflow)
Index	isSortedBy () const
float	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 vector < ConformationSet::Conformation >	getScores (Position i) const throw (Exception::IndexOverflow)
	Returns the scores of scoring i.
const String &	getScoringName (Position i) const throw (Exception::IndexOverflow)
	Returns the name of scoring function of scoring i.
const Options &	getScoringOptions (Position i) const throw (Exception::IndexOverflow)
	Returns the scoring function options of scoring i.
Size	numberOfScorings () const
	Returns the number of scorings.
void	addScoring (const String &name, const Options &options, vector< ConformationSet::Conformation > scores)
	Add a new Scoring_ to vector scorings_ .
void	deleteScoring (Position i) throw (Exception::IndexOverflow)
	Deletes Scoring_ i of vector scorings_ .
Protected Attributes
String	docking_algorithm_
	Name of docking algorithm.
Options	docking_options_
	Options of the docking algorithm.
ConformationSet *	conformation_set_
	Conformation set which was produced by the docking algorithm.
vector< Scoring_ >	scorings_
	Vector contains name, options and scores of each scoring function.
Index	sorted_by_
	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).
Reading and writing
bool	writeDockResult (const String &filename)
	Stores dock result in a file.
bool	writeDockResult (std::ostream &file) const
	Stores dock result in an ostream.
bool	readDockResult (const String &filename)
	Reads dock result from a file.
bool	readDockResult (std::istream &file)
	Read dock result from an istream.
std::ostream &	operator<< (std::ostream &out, const DockResult &dock_res)
	Operator to write dock result into an ostream.
std::istream &	operator>> (std::istream &in, DockResult &dock_res)
	Operator to read dock result into an istream.

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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

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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

bool BALL::DockResult::readDockResult

(

std::istream &

file

)

Read dock result from an istream.

Parameters:

file

istream

Returns:

true if reading was successful.

false otherwise

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::writeDockResult

(

std::ostream &

file

)

const

Stores dock result in an ostream.

Parameters:

file

ostream

Returns:

true if writing was successful.

false otherwise

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

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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) .

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Member Data Documentation

vector<Scoring_> BALL::DockResult::scorings_ [protected]

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

The scores of each scoring are sorted.