BALL  1.4.79
Classes | Protected Attributes | List of all members

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

Classes

class  Compare_
 
class  Scoring_
 

Public Member Functions

Constructors and Destructors
 DockResult () throw ()
 
 DockResult (const String &docking_algorithm, ConformationSet *conformation_set, const Options &docking_options) throw ()
 
 DockResult (const DockResult &dock_res) throw ()
 
virtual ~DockResult () throw ()
 
Assignment
const DockResultoperator= (const DockResult &dock_res) throw ()
 
Accessors: inspectors and mutators
void setConformationSet (ConformationSet *conformation_set) throw ()
 
const StringgetDockingAlgorithm () const throw ()
 
const OptionsgetDockingOptions () const throw ()
 
const ConformationSetgetConformationSet () const throw ()
 
ConformationSetgetConformationSet () throw ()
 
void sortBy (Index scoring_index) throw (Exception::IndexOverflow)
 
Index isSortedBy () const throw ()
 
float operator() (Position i, Position j) throw (Exception::IndexOverflow)
 
const vector< ConformationSet::ConformationgetScores (Position i) const throw (Exception::IndexOverflow)
 
const StringgetScoringName (Position i) const throw (Exception::IndexOverflow)
 
const OptionsgetScoringOptions (Position i) const throw (Exception::IndexOverflow)
 
Size numberOfScorings () const throw ()
 
void addScoring (const String &name, const Options &options, vector< ConformationSet::Conformation > scores) throw ()
 
void deleteScoring (Position i) throw (Exception::IndexOverflow)
 

Protected Attributes

String docking_algorithm_
 
Options docking_options_
 
ConformationSetconformation_set_
 
vector< Scoring_scorings_
 
Index sorted_by_
 

Reading and writing

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

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

Definition at line 29 of file dockResult.h.

Constructor & Destructor Documentation

§ DockResult() [1/3]

BALL::DockResult::DockResult ( )
throw (
)

Default Constructor

§ DockResult() [2/3]

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

Constructor

§ DockResult() [3/3]

BALL::DockResult::DockResult ( const DockResult dock_res)
throw (
)

Copy constructor

§ ~DockResult()

virtual BALL::DockResult::~DockResult ( )
throw (
)
virtual

Destructor

Member Function Documentation

§ addScoring()

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

Add a new Scoring_ to vector scorings_ .

Parameters
namename of the scoring function
optionsoptions of the scoring function
scoresscores calculated by the scoring function

§ deleteScoring()

void BALL::DockResult::deleteScoring ( Position  i)
throw (Exception::IndexOverflow
)

Deletes Scoring_ i of vector scorings_ .

§ getConformationSet() [1/2]

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

Get the conformation set.

§ getConformationSet() [2/2]

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

Get the conformation set.

§ getDockingAlgorithm()

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

Get the docking algorithm.

§ getDockingOptions()

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

Get the options of the docking algorithm.

§ getScores()

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

Returns the scores of scoring i.

§ getScoringName()

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

Returns the name of scoring function of scoring i.

§ getScoringOptions()

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

Returns the scoring function options of scoring i.

§ isSortedBy()

Index BALL::DockResult::isSortedBy ( ) const
throw (
)

§ numberOfScorings()

Size BALL::DockResult::numberOfScorings ( ) const
throw (
)

Returns the number of scorings.

§ operator()()

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_ .

§ operator=()

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

Assignment operator

§ readDockResult() [1/2]

bool BALL::DockResult::readDockResult ( const String filename)
throw (
)

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

Parameters
filenamename of the file
Returns
true if reading was successful.
false otherwise

§ readDockResult() [2/2]

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

Read dock result from an istream.

Parameters
fileistream
Returns
true if reading was successful.
false otherwise

§ setConformationSet()

void BALL::DockResult::setConformationSet ( ConformationSet conformation_set)
throw (
)

Sets the conformation set.

§ sortBy()

void BALL::DockResult::sortBy ( Index  scoring_index)
throw (Exception::IndexOverflow
)

§ writeDockResult() [1/2]

bool BALL::DockResult::writeDockResult ( const String filename)
throw (
)

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

Parameters
filenamename of the file
Returns
true if writing was successful.
false otherwise

§ writeDockResult() [2/2]

bool BALL::DockResult::writeDockResult ( std::ostream &  file) const
throw (
)

Stores dock result in an ostream.

Parameters
fileostream
Returns
true if writing was successful.
false otherwise

Friends And Related Function Documentation

§ operator<<

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

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

§ operator>>

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

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

Member Data Documentation

§ conformation_set_

ConformationSet* BALL::DockResult::conformation_set_
protected

Conformation set which was produced by the docking algorithm.

Definition at line 287 of file dockResult.h.

§ docking_algorithm_

String BALL::DockResult::docking_algorithm_
protected

Name of docking algorithm

Definition at line 281 of file dockResult.h.

§ docking_options_

Options BALL::DockResult::docking_options_
protected

Options of the docking algorithm

Definition at line 284 of file dockResult.h.

§ scorings_

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

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

Definition at line 291 of file dockResult.h.

§ sorted_by_

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)

Definition at line 296 of file dockResult.h.