BALL  1.4.79
Public Types | Public Member Functions | Protected Attributes | List of all members

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

Public Types

typedef std::pair< Index, floatConformation
 

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 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
 
void setParent (ConformationSet *new_parent)
 
ConformationSetgetParent ()
 
const ConformationSetgetParent () const
 

Protected Attributes

std::vector< Conformationsnapshot_order_
 
System system_
 
vector< SnapShotstructures_
 
ConformationSetparent_
 

Detailed Description

Data structure for conformation results.

Definition at line 32 of file conformationSet.h.

Member Typedef Documentation

◆ 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

◆ ConformationSet() [1/3]

BALL::ConformationSet::ConformationSet ( )
inline

Definition at line 41 of file conformationSet.h.

◆ ConformationSet() [2/3]

BALL::ConformationSet::ConformationSet ( const ConformationSet cs)

◆ ConformationSet() [3/3]

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

◆ ~ConformationSet()

virtual BALL::ConformationSet::~ConformationSet ( )
inlinevirtual

Definition at line 47 of file conformationSet.h.

Member Function Documentation

◆ add()

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

◆ getParent() [1/2]

ConformationSet* BALL::ConformationSet::getParent ( )
inline

Definition at line 95 of file conformationSet.h.

◆ getParent() [2/2]

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

Definition at line 97 of file conformationSet.h.

◆ getScoring()

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

Return the current scoring.

◆ getSystem() [1/2]

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

◆ getSystem() [2/2]

System& BALL::ConformationSet::getSystem ( )

◆ getUnscoredConformations()

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.

◆ operator[]()

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

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

◆ readDCDFile()

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

◆ resetScoring()

void BALL::ConformationSet::resetScoring ( )

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

◆ setParent()

void BALL::ConformationSet::setParent ( ConformationSet new_parent)
inline

Definition at line 93 of file conformationSet.h.

◆ setScoring()

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

Use score as the new scoring information.

◆ setup()

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

Operations

◆ size()

Size BALL::ConformationSet::size ( ) const

Return the number of conformations.

◆ writeDCDFile()

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

◆ parent_

ConformationSet* BALL::ConformationSet::parent_
protected

the original ConformationSet on which this set is based

Definition at line 118 of file conformationSet.h.

◆ snapshot_order_

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

Attributes

Definition at line 106 of file conformationSet.h.

◆ structures_

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

The SnapShots

Definition at line 114 of file conformationSet.h.

◆ system_

System BALL::ConformationSet::system_
protected

The original system on which the SnapShots are based

Definition at line 110 of file conformationSet.h.