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

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

Public Types
typedef std::pair< Index, float >	Conformation
Public Member Functions
	ConformationSet ()
	ConformationSet (const System &system)
virtual	~ConformationSet ()
void	setup (const System &system)
void	add (const float score, const System &conformations)
const System &	getSystem () const
System &	getSystem ()
void	setScoring (std::vector< Conformation > &score)
const std::vector< Conformation > &	getScoring () const
void	resetScoring ()
const std::vector< SnapShot > &	getUnscoredConformations () const
const SnapShot &	operator[] (const Index pos) const
bool	writeDCDFile (const String &filename, const Size num=0)
bool	readDCDFile (const String &filename)
Size	size () const
Protected Attributes
std::vector< Conformation >	snapshot_order_
System	system_
vector< SnapShot >	structures_

Detailed Description

Data structure for conformation results.

Definition at line 36 of file conformationSet.h.

Member Typedef Documentation

typedef std::pair<Index, float> BALL::ConformationSet::Conformation

The conformations are scored as indices into the vector of snapshots with a score

Definition at line 43 of file conformationSet.h.

Constructor & Destructor Documentation

BALL::ConformationSet::ConformationSet ( ) [inline]

Definition at line 45 of file conformationSet.h.

BALL::ConformationSet::ConformationSet ( const System & system )

virtual BALL::ConformationSet::~ConformationSet ( ) [inline, virtual]

Definition at line 48 of file conformationSet.h.

Member Function Documentation

void BALL::ConformationSet::add	(	const float	score,
		const System &	conformations
	)

const std::vector<Conformation>& BALL::ConformationSet::getScoring ( ) const

Return the current scoring.

System& BALL::ConformationSet::getSystem ( )

const System& BALL::ConformationSet::getSystem ( ) const

const std::vector<SnapShot>& BALL::ConformationSet::getUnscoredConformations ( ) const

Returns the _unranked_ list of conformations, i.e. the conformations in the order in which they were added.

const SnapShot& BALL::ConformationSet::operator[] ( const Index pos ) const

Returns the i-th snapshot using the current scoring information. TODO: Exception handling

bool BALL::ConformationSet::readDCDFile ( const String & filename )

void BALL::ConformationSet::resetScoring ( )

Reset the scoring vector to the identity permutation with identical scores of 0.

void BALL::ConformationSet::setScoring ( std::vector< Conformation > & score )

Use score as the new scoring information.

void BALL::ConformationSet::setup ( const System & system )

Operations

Size BALL::ConformationSet::size ( ) const

Return the number of conformations.

bool BALL::ConformationSet::writeDCDFile	(	const String &	filename,
		const Size	num = `0`
	)

Export the first num results in the order of the current scoring as dcd file with name filename. If num == 0, all results are exported.

Member Data Documentation

std::vector<Conformation> BALL::ConformationSet::snapshot_order_ [protected]

Attributes

Definition at line 110 of file conformationSet.h.

vector<SnapShot> BALL::ConformationSet::structures_ [protected]

The SnapShots

Definition at line 118 of file conformationSet.h.

System BALL::ConformationSet::system_ [protected]

The original system on which the SnapShots are based

Definition at line 114 of file conformationSet.h.

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

Public Types