Chemical Data Processing Library C++ API - Version 1.1.1
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SubstructureHistogramCalculator. More...
#include <SubstructureHistogramCalculator.hpp>
Classes | |
class | Pattern |
Public Types | |
typedef std::shared_ptr< SubstructureHistogramCalculator > | SharedPointer |
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 Pattern & | getPattern (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) |
SubstructureHistogramCalculator & | operator= (const SubstructureHistogramCalculator &gen) |
typedef std::shared_ptr<SubstructureHistogramCalculator> CDPL::Chem::SubstructureHistogramCalculator::SharedPointer |
typedef PatternList::const_iterator CDPL::Chem::SubstructureHistogramCalculator::ConstPatternIterator |
typedef PatternList::iterator CDPL::Chem::SubstructureHistogramCalculator::PatternIterator |
CDPL::Chem::SubstructureHistogramCalculator::SubstructureHistogramCalculator | ( | ) |
CDPL::Chem::SubstructureHistogramCalculator::SubstructureHistogramCalculator | ( | const SubstructureHistogramCalculator & | gen | ) |
void CDPL::Chem::SubstructureHistogramCalculator::addPattern | ( | const MolecularGraph::SharedPointer & | structure, |
std::size_t | id, | ||
std::size_t | priority = 0 , |
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bool | all_matches = true , |
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bool | unique_matches = true |
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) |
void CDPL::Chem::SubstructureHistogramCalculator::addPattern | ( | const Pattern & | ptn | ) |
const Pattern& CDPL::Chem::SubstructureHistogramCalculator::getPattern | ( | std::size_t | idx | ) | const |
void CDPL::Chem::SubstructureHistogramCalculator::removePattern | ( | std::size_t | idx | ) |
void CDPL::Chem::SubstructureHistogramCalculator::removePattern | ( | const PatternIterator & | ptn_it | ) |
void CDPL::Chem::SubstructureHistogramCalculator::clear | ( | ) |
std::size_t CDPL::Chem::SubstructureHistogramCalculator::getNumPatterns | ( | ) | const |
ConstPatternIterator CDPL::Chem::SubstructureHistogramCalculator::getPatternsBegin | ( | ) | const |
ConstPatternIterator CDPL::Chem::SubstructureHistogramCalculator::getPatternsEnd | ( | ) | const |
PatternIterator CDPL::Chem::SubstructureHistogramCalculator::getPatternsBegin | ( | ) |
PatternIterator CDPL::Chem::SubstructureHistogramCalculator::getPatternsEnd | ( | ) |
ConstPatternIterator CDPL::Chem::SubstructureHistogramCalculator::begin | ( | ) | const |
ConstPatternIterator CDPL::Chem::SubstructureHistogramCalculator::end | ( | ) | const |
PatternIterator CDPL::Chem::SubstructureHistogramCalculator::begin | ( | ) |
PatternIterator CDPL::Chem::SubstructureHistogramCalculator::end | ( | ) |
void CDPL::Chem::SubstructureHistogramCalculator::calculate | ( | const MolecularGraph & | molgraph, |
T & | histo | ||
) |
SubstructureHistogramCalculator& CDPL::Chem::SubstructureHistogramCalculator::operator= | ( | const SubstructureHistogramCalculator & | gen | ) |