Chemical Data Processing Library C++ API - Version 1.1.1
Classes | Public Types | Public Member Functions | List of all members
CDPL::Pharm::ScreeningProcessor Class Reference

ScreeningProcessor. More...

#include <ScreeningProcessor.hpp>

Classes

class  SearchHit
 

Public Types

enum  HitReportMode {
  FIRST_MATCHING_CONF,
  BEST_MATCHING_CONF,
  ALL_MATCHING_CONFS
}
 
typedef std::shared_ptr< ScreeningProcessorSharedPointer
 
typedef std::function< bool(const SearchHit &, double)> HitCallbackFunction
 
typedef std::function< double(const SearchHit &)> ScoringFunction
 
typedef std::function< bool(std::size_t, std::size_t)> ProgressCallbackFunction
 

Public Member Functions

 ScreeningProcessor (ScreeningDBAccessor &db_acc)
 Constructs the ScreeningProcessor instance for the given screening database accessor db_acc. More...
 
 ~ScreeningProcessor ()
 
void setDBAccessor (ScreeningDBAccessor &db_acc)
 
ScreeningDBAccessorgetDBAccessor () const
 
void setHitReportMode (HitReportMode mode)
 
HitReportMode getHitReportMode () const
 
void setMaxNumOmittedFeatures (std::size_t max_num)
 
std::size_t getMaxNumOmittedFeatures () const
 
void checkXVolumeClashes (bool check)
 
bool xVolumeClashesChecked () const
 
void seekBestAlignments (bool seek_best)
 
bool bestAlignmentsSeeked () const
 
void setHitCallback (const HitCallbackFunction &func)
 
const HitCallbackFunctiongetHitCallback () const
 
void setProgressCallback (const ProgressCallbackFunction &func)
 
const ProgressCallbackFunctiongetProgressCallback () const
 
void setScoringFunction (const ScoringFunction &func)
 
const ScoringFunctiongetScoringFunction () const
 
std::size_t searchDB (const FeatureContainer &query, std::size_t mol_start_idx=0, std::size_t mol_end_idx=0)
 

Detailed Description

ScreeningProcessor.

Member Typedef Documentation

◆ SharedPointer

◆ HitCallbackFunction

◆ ScoringFunction

◆ ProgressCallbackFunction

typedef std::function<bool(std::size_t, std::size_t)> CDPL::Pharm::ScreeningProcessor::ProgressCallbackFunction

Member Enumeration Documentation

◆ HitReportMode

Enumerator
FIRST_MATCHING_CONF 
BEST_MATCHING_CONF 
ALL_MATCHING_CONFS 

Constructor & Destructor Documentation

◆ ScreeningProcessor()

CDPL::Pharm::ScreeningProcessor::ScreeningProcessor ( ScreeningDBAccessor db_acc)

Constructs the ScreeningProcessor instance for the given screening database accessor db_acc.

Parameters
db_accAn accessor for the database to screen.

◆ ~ScreeningProcessor()

CDPL::Pharm::ScreeningProcessor::~ScreeningProcessor ( )

Destructor.

Member Function Documentation

◆ setDBAccessor()

void CDPL::Pharm::ScreeningProcessor::setDBAccessor ( ScreeningDBAccessor db_acc)

◆ getDBAccessor()

ScreeningDBAccessor& CDPL::Pharm::ScreeningProcessor::getDBAccessor ( ) const

◆ setHitReportMode()

void CDPL::Pharm::ScreeningProcessor::setHitReportMode ( HitReportMode  mode)

◆ getHitReportMode()

HitReportMode CDPL::Pharm::ScreeningProcessor::getHitReportMode ( ) const

◆ setMaxNumOmittedFeatures()

void CDPL::Pharm::ScreeningProcessor::setMaxNumOmittedFeatures ( std::size_t  max_num)

◆ getMaxNumOmittedFeatures()

std::size_t CDPL::Pharm::ScreeningProcessor::getMaxNumOmittedFeatures ( ) const

◆ checkXVolumeClashes()

void CDPL::Pharm::ScreeningProcessor::checkXVolumeClashes ( bool  check)

◆ xVolumeClashesChecked()

bool CDPL::Pharm::ScreeningProcessor::xVolumeClashesChecked ( ) const

◆ seekBestAlignments()

void CDPL::Pharm::ScreeningProcessor::seekBestAlignments ( bool  seek_best)

◆ bestAlignmentsSeeked()

bool CDPL::Pharm::ScreeningProcessor::bestAlignmentsSeeked ( ) const

◆ setHitCallback()

void CDPL::Pharm::ScreeningProcessor::setHitCallback ( const HitCallbackFunction func)

◆ getHitCallback()

const HitCallbackFunction& CDPL::Pharm::ScreeningProcessor::getHitCallback ( ) const

◆ setProgressCallback()

void CDPL::Pharm::ScreeningProcessor::setProgressCallback ( const ProgressCallbackFunction func)

◆ getProgressCallback()

const ProgressCallbackFunction& CDPL::Pharm::ScreeningProcessor::getProgressCallback ( ) const

◆ setScoringFunction()

void CDPL::Pharm::ScreeningProcessor::setScoringFunction ( const ScoringFunction func)

◆ getScoringFunction()

const ScoringFunction& CDPL::Pharm::ScreeningProcessor::getScoringFunction ( ) const

◆ searchDB()

std::size_t CDPL::Pharm::ScreeningProcessor::searchDB ( const FeatureContainer query,
std::size_t  mol_start_idx = 0,
std::size_t  mol_end_idx = 0 
)

The documentation for this class was generated from the following file: