BALL::DockResult

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

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

List of all members.

Classes

class  Compare_
class  Scoring_

Public Member Functions

Constructors and Destructors

 DockResult ()
 DockResult (const String &docking_algorithm, ConformationSet *conformation_set, const Options &docking_options)
 DockResult (const DockResult &dock_res)
virtual ~DockResult ()
Assignment

const DockResult & operator= (const DockResult &dock_res)
Accessors: inspectors and mutators

void setConformationSet (ConformationSet *conformation_set)
const String & getDockingAlgorithm () const
const Options & getDockingOptions () const
const ConformationSet * getConformationSet () const
ConformationSet * getConformationSet ()
void sortBy (Index scoring_index) throw (Exception::IndexOverflow)
Index isSortedBy () const
float operator() (Position i, Position j) throw (Exception::IndexOverflow)
const vector
< ConformationSet::Conformation > 		getScores (Position i) const throw (Exception::IndexOverflow)
const String & getScoringName (Position i) const throw (Exception::IndexOverflow)
const Options & getScoringOptions (Position i) const throw (Exception::IndexOverflow)
Size numberOfScorings () const
void addScoring (const String &name, const Options &options, vector< ConformationSet::Conformation > scores)
void deleteScoring (Position i) throw (Exception::IndexOverflow)

Protected Attributes

String docking_algorithm_
Options docking_options_
ConformationSet * conformation_set_
vector< Scoring_ > scorings_
Index sorted_by_

Reading and writing



bool writeDockResult (const String &filename)
bool writeDockResult (std::ostream &file) const
bool readDockResult (const String &filename)
bool readDockResult (std::istream &file)
std::ostream & operator<< (std::ostream &out, const DockResult &dock_res)
std::istream & operator>> (std::istream &in, DockResult &dock_res)

Detailed Description

Result of a (re)docking calculation. the used algorithm and its options, the conformation set which was produced by the algorithm and the scores, names and options of all scoring functions that were used for the ranking / reranking. On the one hand it allows to recieve the scores of a certain scoring, on the other hand it can return scores sorted by another scoring. This offers a simple way to compare the different scores with each other

Constructor & Destructor Documentation

BALL::DockResult::DockResult (  ) 

Default Constructor

BALL::DockResult::DockResult ( const String &  docking_algorithm,
ConformationSet *  conformation_set,
const Options &  docking_options 
)

Constructor

BALL::DockResult::DockResult ( const DockResult &  dock_res  ) 

Copy constructor

virtual BALL::DockResult::~DockResult (  )  [virtual]

Destructor

Member Function Documentation

void BALL::DockResult::addScoring ( const String &  name,
const Options &  options,
vector< ConformationSet::Conformation >  scores 
)

Add a new Scoring_ to vector scorings_ .

Parameters:
name name of the scoring function
options options of the scoring function
scores scores calculated by the scoring function
void BALL::DockResult::deleteScoring ( Position  i  )  throw (Exception::IndexOverflow)

Deletes Scoring_ i of vector scorings_ .

ConformationSet* BALL::DockResult::getConformationSet (  ) 

Get the conformation set.

const ConformationSet* BALL::DockResult::getConformationSet (  )  const

Get the conformation set.

const String& BALL::DockResult::getDockingAlgorithm (  )  const

Get the docking algorithm.

const Options& BALL::DockResult::getDockingOptions (  )  const

Get the options of the docking algorithm.

const vector<ConformationSet::Conformation> BALL::DockResult::getScores ( Position  i  )  const throw (Exception::IndexOverflow)

Returns the scores of scoring i.

const String& BALL::DockResult::getScoringName ( Position  i  )  const throw (Exception::IndexOverflow)

Returns the name of scoring function of scoring i.

const Options& BALL::DockResult::getScoringOptions ( Position  i  )  const throw (Exception::IndexOverflow)

Returns the scoring function options of scoring i.

Index BALL::DockResult::isSortedBy (  )  const
Size BALL::DockResult::numberOfScorings (  )  const

Returns the number of scorings.

float BALL::DockResult::operator() ( Position  i,
Position  j 
) throw (Exception::IndexOverflow)

Returns score i of the scoring j in respect of the current sorting indicated by the flag sorted_by_ .

const DockResult& BALL::DockResult::operator= ( const DockResult &  dock_res  ) 

Assignment operator

bool BALL::DockResult::readDockResult ( std::istream &  file  ) 

Read dock result from an istream.

Parameters:
file istream
Returns:
true if reading was successful.
false otherwise
bool BALL::DockResult::readDockResult ( const String &  filename  ) 

Reads dock result from a file. Calls readDockResult(std::istream& file) .

Parameters:
filename name of the file
Returns:
true if reading was successful.
false otherwise
void BALL::DockResult::setConformationSet ( ConformationSet *  conformation_set  ) 

Sets the conformation set.

void BALL::DockResult::sortBy ( Index  scoring_index  )  throw (Exception::IndexOverflow)
bool BALL::DockResult::writeDockResult ( std::ostream &  file  )  const

Stores dock result in an ostream.

Parameters:
file ostream
Returns:
true if writing was successful.
false otherwise
bool BALL::DockResult::writeDockResult ( const String &  filename  ) 

Stores dock result in a file. Calls writeDockResult(std::ostream& file) .

Parameters:
filename name of the file
Returns:
true if writing was successful.
false otherwise

Friends And Related Function Documentation

std::ostream& operator<< ( std::ostream &  out,
const DockResult &  dock_res 
) [friend]

Operator to write dock result into an ostream. Calls writeDockResult(std::ostream& file).

std::istream& operator>> ( std::istream &  in,
DockResult &  dock_res 
) [friend]

Operator to read dock result into an istream. Calls readDockResult(std::istream& file) .

Member Data Documentation

ConformationSet* BALL::DockResult::conformation_set_ [protected]

Conformation set which was produced by the docking algorithm.

String BALL::DockResult::docking_algorithm_ [protected]

Name of docking algorithm

Options BALL::DockResult::docking_options_ [protected]

Options of the docking algorithm

vector<Scoring_> BALL::DockResult::scorings_ [protected]

Vector contains name, options and scores of each scoring function. The scores of each scoring are sorted.

Index BALL::DockResult::sorted_by_ [protected]

Flag that indicated by which scoring all scorings are sorted -1 corresponds to a sorting by snapshot index It is needed for the operator(i,j)