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) throw ()
	Operations.
void	add (const float score, const System &conformations) throw ()
const System &	getSystem () const throw ()
System &	getSystem () throw ()
void	setScoring (std::vector< Conformation > &score) throw ()
	Use score as the new scoring information.
const std::vector< Conformation > &	getScoring () const throw ()
	Return the current scoring.
void	resetScoring () throw ()
	Reset the scoring vector to the identity permutation with identical scores of 0.
const std::vector< SnapShot > &	getUnscoredConformations () const throw ()
	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) throw ()
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<Conformation>& ConformationSet::getScoring (   )  const throw ()

Return the current scoring.

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

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

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

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

void ConformationSet::resetScoring (   )  throw ()

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

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

Use score as the new scoring information.

Size ConformationSet::size (   )  const

Return the number of conformations.

bool 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.