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

Data structure for conformation results. More...

#include <conformationSet.h>

List of all members.

Public Types
typedef std::pair< Index, float >	Conformation
	The conformations are scored as indices into the vector of snapshots with a score.
Public Member Functions
	ConformationSet (const System &system)
void	setup (const System &system)
	Operations.
void	add (const float score, const System &conformations)
const System &	getSystem () const
System &	getSystem ()
void	setScoring (std::vector< Conformation > &score)
	Use score as the new scoring information.
const std::vector< Conformation > &	getScoring () const
	Return the current scoring.
void	resetScoring ()
	Reset the scoring vector to the identity permutation with identical scores of 0.
const std::vector< SnapShot > &	getUnscoredConformations () const
	Returns the _unranked_ list of conformations, i.e.
const SnapShot &	operator[] (const Index pos) const
	Returns the i-th snapshot using the current scoring information.
bool	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.
bool	readDCDFile (const String &filename)
Size	size () const
	Return the number of conformations.
Protected Attributes
std::vector< Conformation >	snapshot_order_
	Attributes.
System	system_
	The original system on which the SnapShots are based.
vector< SnapShot >	structures_
	The SnapShots.

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Detailed Description

Data structure for conformation results.

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Member Function Documentation

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::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.