BALL  1.4.1
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Defines
Classes | Protected Attributes
BALL::DockResult Class Reference

#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 DockResultoperator= (const DockResult &dock_res)
Accessors: inspectors and mutators
void setConformationSet (ConformationSet *conformation_set)
const StringgetDockingAlgorithm () const
const OptionsgetDockingOptions () const
const ConformationSetgetConformationSet () const
ConformationSetgetConformationSet ()
const SystemgetSystem () const throw ()
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 StringgetScoringName (Position i) const throw (Exception::IndexOverflow)
const OptionsgetScoringOptions (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_
ConformationSetconformation_set_
vector< Scoring_scorings_
Index sorted_by_
System docked_system_

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

Definition at line 29 of file dockResult.h.


Constructor & Destructor Documentation

Default Constructor

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

Constructor

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

Deletes Scoring_ i of vector scorings_ .

Get the conformation set.

Get the conformation set.

Get the docking algorithm.

Get the options of the docking algorithm.

Returns the scores of scoring i.

Returns the name of scoring function of scoring i.

Returns the scoring function options of scoring i.

const System& BALL::DockResult::getSystem ( ) const throw ()

Get the docked system. Note that the system should be considered as a definition of the _topology_ only, i.e. it is not guaranteed to be the best docking result but should only be used as a basis for the ConformationSet contained in this class.

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

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

Parameters:
filenamename of the file
Returns:
true if reading was successful.
false otherwise
bool BALL::DockResult::readDockResult ( std::istream &  file)

Read dock result from an istream.

Parameters:
fileistream
Returns:
true if reading was successful.
false otherwise

Sets the conformation set.

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

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

Parameters:
filenamename of the file
Returns:
true if writing was successful.
false otherwise
bool BALL::DockResult::writeDockResult ( std::ostream &  file) const

Stores dock result in an ostream.

Parameters:
fileostream
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

Conformation set which was produced by the docking algorithm.

Definition at line 295 of file dockResult.h.

System containing the topology for the ConformationSet.

Definition at line 308 of file dockResult.h.

Name of docking algorithm

Definition at line 289 of file dockResult.h.

Options of the docking algorithm

Definition at line 292 of file dockResult.h.

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

Definition at line 299 of file dockResult.h.

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 304 of file dockResult.h.

 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Defines