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

SubstructureHistogramCalculator. More...

#include <SubstructureHistogramCalculator.hpp>

Classes

class  Pattern
 

Public Types

typedef std::shared_ptr< SubstructureHistogramCalculatorSharedPointer
 
typedef PatternList::const_iterator ConstPatternIterator
 
typedef PatternList::iterator PatternIterator
 

Public Member Functions

 SubstructureHistogramCalculator ()
 
 SubstructureHistogramCalculator (const SubstructureHistogramCalculator &gen)
 
void addPattern (const MolecularGraph::SharedPointer &structure, std::size_t id, std::size_t priority=0, bool all_matches=true, bool unique_matches=true)
 
void addPattern (const Pattern &ptn)
 
const PatterngetPattern (std::size_t idx) const
 
void removePattern (std::size_t idx)
 
void removePattern (const PatternIterator &ptn_it)
 
void clear ()
 
std::size_t getNumPatterns () const
 
ConstPatternIterator getPatternsBegin () const
 
ConstPatternIterator getPatternsEnd () const
 
PatternIterator getPatternsBegin ()
 
PatternIterator getPatternsEnd ()
 
ConstPatternIterator begin () const
 
ConstPatternIterator end () const
 
PatternIterator begin ()
 
PatternIterator end ()
 
template<typename T >
void calculate (const MolecularGraph &molgraph, T &histo)
 
SubstructureHistogramCalculatoroperator= (const SubstructureHistogramCalculator &gen)
 

Detailed Description

SubstructureHistogramCalculator.

Member Typedef Documentation

◆ SharedPointer

◆ ConstPatternIterator

◆ PatternIterator

Constructor & Destructor Documentation

◆ SubstructureHistogramCalculator() [1/2]

CDPL::Chem::SubstructureHistogramCalculator::SubstructureHistogramCalculator ( )

◆ SubstructureHistogramCalculator() [2/2]

CDPL::Chem::SubstructureHistogramCalculator::SubstructureHistogramCalculator ( const SubstructureHistogramCalculator gen)

Member Function Documentation

◆ addPattern() [1/2]

void CDPL::Chem::SubstructureHistogramCalculator::addPattern ( const MolecularGraph::SharedPointer structure,
std::size_t  id,
std::size_t  priority = 0,
bool  all_matches = true,
bool  unique_matches = true 
)

◆ addPattern() [2/2]

void CDPL::Chem::SubstructureHistogramCalculator::addPattern ( const Pattern ptn)

◆ getPattern()

const Pattern& CDPL::Chem::SubstructureHistogramCalculator::getPattern ( std::size_t  idx) const

◆ removePattern() [1/2]

void CDPL::Chem::SubstructureHistogramCalculator::removePattern ( std::size_t  idx)

◆ removePattern() [2/2]

void CDPL::Chem::SubstructureHistogramCalculator::removePattern ( const PatternIterator ptn_it)

◆ clear()

void CDPL::Chem::SubstructureHistogramCalculator::clear ( )

◆ getNumPatterns()

std::size_t CDPL::Chem::SubstructureHistogramCalculator::getNumPatterns ( ) const

◆ getPatternsBegin() [1/2]

ConstPatternIterator CDPL::Chem::SubstructureHistogramCalculator::getPatternsBegin ( ) const

◆ getPatternsEnd() [1/2]

ConstPatternIterator CDPL::Chem::SubstructureHistogramCalculator::getPatternsEnd ( ) const

◆ getPatternsBegin() [2/2]

PatternIterator CDPL::Chem::SubstructureHistogramCalculator::getPatternsBegin ( )

◆ getPatternsEnd() [2/2]

PatternIterator CDPL::Chem::SubstructureHistogramCalculator::getPatternsEnd ( )

◆ begin() [1/2]

ConstPatternIterator CDPL::Chem::SubstructureHistogramCalculator::begin ( ) const

◆ end() [1/2]

ConstPatternIterator CDPL::Chem::SubstructureHistogramCalculator::end ( ) const

◆ begin() [2/2]

PatternIterator CDPL::Chem::SubstructureHistogramCalculator::begin ( )

◆ end() [2/2]

PatternIterator CDPL::Chem::SubstructureHistogramCalculator::end ( )

◆ calculate()

template<typename T >
void CDPL::Chem::SubstructureHistogramCalculator::calculate ( const MolecularGraph molgraph,
T &  histo 
)

◆ operator=()

SubstructureHistogramCalculator& CDPL::Chem::SubstructureHistogramCalculator::operator= ( const SubstructureHistogramCalculator gen)

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