BALL::ConformationSet Class Reference

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

Public Types
typedef std::pair< Index, float >	Conformation

Public Member Functions
	ConformationSet ()
	ConformationSet (const ConformationSet &cs)
	ConformationSet (const System &system)
virtual	~ConformationSet ()
void	setup (const System &system)
void	add (const float score, const System &conformation)
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
void	setParent (ConformationSet *new_parent)
ConformationSet *	getParent ()
const ConformationSet *	getParent () const

Protected Attributes
std::vector< Conformation >	snapshot_order_
System	system_
vector< SnapShot >	structures_
ConformationSet *	parent_

Detailed Description

Data structure for conformation results.

Definition at line 32 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 39 of file conformationSet.h.

Constructor & Destructor Documentation

BALL::ConformationSet::ConformationSet ( )

inline

Definition at line 41 of file conformationSet.h.

BALL::ConformationSet::ConformationSet

(

const ConformationSet &

cs

)

BALL::ConformationSet::ConformationSet

(

const System &

system

)

virtual BALL::ConformationSet::~ConformationSet ( )

inlinevirtual

Definition at line 47 of file conformationSet.h.

Member Function Documentation

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

ConformationSet* BALL::ConformationSet::getParent ( )

inline

Definition at line 95 of file conformationSet.h.

const ConformationSet* BALL::ConformationSet::getParent ( ) const

inline

Definition at line 97 of file conformationSet.h.

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

(

)

const

Return the current scoring.

const System& BALL::ConformationSet::getSystem

(

)

const

System& BALL::ConformationSet::getSystem

(

)

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::setParent ( ConformationSet *  new_parent )

inline

Definition at line 93 of file conformationSet.h.

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

ConformationSet* BALL::ConformationSet::parent_

protected

the original ConformationSet on which this set is based

Definition at line 118 of file conformationSet.h.

std::vector< Conformation > BALL::ConformationSet::snapshot_order_

protected

Attributes

Definition at line 106 of file conformationSet.h.

vector<SnapShot> BALL::ConformationSet::structures_

protected

The SnapShots

Definition at line 114 of file conformationSet.h.

System BALL::ConformationSet::system_

protected

The original system on which the SnapShots are based

Definition at line 110 of file conformationSet.h.