DockResult Class Reference
[Docking of molecular structures]

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

#include <dockResult.h>

List of all members.

Reading and writing
bool	writeDockResult (const String &filename) throw ()
	Stores dock result in a file.
bool	writeDockResult (std::ostream &file) const throw ()
	Stores dock result in an ostream.
bool	readDockResult (const String &filename) throw ()
	Reads dock result from a file.
bool	readDockResult (std::istream &file) throw ()
	Read dock result from an istream.
std::ostream &	operator<< (std::ostream &out, const DockResult &dock_res) throw ()
	Operator to write dock result into an ostream.
std::istream &	operator>> (std::istream &in, DockResult &dock_res) throw ()
	Operator to read dock result into an istream.
Public Member Functions
Constructors and Destructors
	DockResult () throw ()
	Default Constructor.
	DockResult (const String &docking_algorithm, ConformationSet *conformation_set, const Options &docking_options) throw ()
	Constructor.
	DockResult (const DockResult &dock_res) throw ()
	Copy constructor.
virtual	~DockResult () throw ()
	Destructor.
Assignment
const DockResult &	operator= (const DockResult &dock_res) throw ()
	Assignment operator.
Accessors: inspectors and mutators
void	setConformationSet (ConformationSet *conformation_set) throw ()
	Sets the conformation set.
const String &	getDockingAlgorithm () const throw ()
	Get the docking algorithm.
const Options &	getDockingOptions () const throw ()
	Get the options of the docking algorithm.
const ConformationSet *	getConformationSet () const throw ()
	Get the conformation set.
ConformationSet *	getConformationSet () throw ()
	Get the conformation set.
void	sortBy (Index scoring_index) throw (Exception::IndexOverflow)
Index	isSortedBy () const throw ()
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 throw ()
	Returns the number of scorings.
void	addScoring (const String &name, const Options &options, vector< ConformationSet::Conformation > scores) throw ()
	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).

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

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 DockResult::deleteScoring (  Position  i  )  throw (Exception::IndexOverflow)

Deletes Scoring_ i of vector scorings_ .

ConformationSet* DockResult::getConformationSet (   )  throw ()

Get the conformation set.

const ConformationSet* DockResult::getConformationSet (   )  const throw ()

Get the conformation set.

const String& DockResult::getDockingAlgorithm (   )  const throw ()

Get the docking algorithm.

const Options& DockResult::getDockingOptions (   )  const throw ()

Get the options of the docking algorithm.

const vector<ConformationSet::Conformation> DockResult::getScores (  Position  i  )  const throw (Exception::IndexOverflow)

Returns the scores of scoring i.

const String& DockResult::getScoringName (  Position  i  )  const throw (Exception::IndexOverflow)

Returns the name of scoring function of scoring i.

const Options& DockResult::getScoringOptions (  Position  i  )  const throw (Exception::IndexOverflow)

Returns the scoring function options of scoring i.

Size DockResult::numberOfScorings (   )  const throw ()

Returns the number of scorings.

float 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_ .

bool DockResult::readDockResult (  std::istream &  file  )  throw ()

Read dock result from an istream. Parameters: file  istream Returns: true if reading was successful. false otherwise

bool DockResult::readDockResult (  const String &  filename  )  throw ()

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

void DockResult::setConformationSet (  ConformationSet *  conformation_set  )  throw ()

Sets the conformation set.

bool DockResult::writeDockResult (  std::ostream &  file  )  const throw ()

Stores dock result in an ostream. Parameters: file  ostream Returns: true if writing was successful. false otherwise

bool DockResult::writeDockResult (  const String &  filename  )  throw ()

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 )  throw () [friend]

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

std::istream& operator>> (  std::istream &  in, DockResult &  dock_res )  throw () [friend]

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

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Member Data Documentation

ConformationSet* DockResult::conformation_set_ [protected]

Conformation set which was produced by the docking algorithm.

vector<Scoring_> DockResult::scorings_ [protected]

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