BALL::ConformationSet Class Reference

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

List of all members.

Public Types

typedef std::pair< Index, floatConformation

Public Member Functions

 ConformationSet ()
 ConformationSet (const System &system)
virtual ~ConformationSet ()
void setup (const System &system)
void add (const float score, const System &conformations)
const SystemgetSystem () const
SystemgetSystem ()
void setScoring (std::vector< Conformation > &score)
const std::vector< Conformation > & getScoring () const
void resetScoring ()
const std::vector< SnapShot > & getUnscoredConformations () const
const SnapShotoperator[] (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< Conformationsnapshot_order_
System system_
vector< SnapShotstructures_

Detailed Description

Data structure for conformation results.


Member Typedef Documentation

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


Constructor & Destructor Documentation

BALL::ConformationSet::ConformationSet ( ) [inline]
BALL::ConformationSet::ConformationSet ( const System system)
virtual BALL::ConformationSet::~ConformationSet ( ) [inline, virtual]

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

Attributes

The SnapShots

The original system on which the SnapShots are based