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

ResonanceStructureGenerator. More...

#include <ResonanceStructureGenerator.hpp>

Classes

class  StructureData
 

Public Types

typedef std::shared_ptr< ResonanceStructureGeneratorSharedPointer
 
typedef boost::indirect_iterator< StructureDataList::const_iterator, const StructureDataConstStructureDataIterator
 

Public Member Functions

 ResonanceStructureGenerator ()
 Constructs the ResonanceStructureGenerator instance. More...
 
 ResonanceStructureGenerator (const ResonanceStructureGenerator &gen)
 
virtual ~ResonanceStructureGenerator ()
 
ResonanceStructureGeneratoroperator= (const ResonanceStructureGenerator &gen)
 
Util::BitSetgetOctetRuleCheckAtomTypes ()
 
const Util::BitSetgetOctetRuleCheckAtomTypes () const
 
void minimizeOctetRuleViolations (bool minimize)
 
bool octetRuleViolationsMinimized () const
 
void minimizeSP1GeometryViolations (bool minimize)
 
bool sp1GeometryViolationsMinimized () const
 
void minimizeCarbonBond12Charges (bool minimize)
 
bool carbonBond12ChargesMinimized () const
 
void setChargeCountWindow (std::size_t win_size)
 
std::size_t getChargeCountWindow () const
 
void setMaxNumGeneratedStructures (std::size_t max_num)
 
std::size_t getMaxNumGeneratedStructures () const
 
void generate (const MolecularGraph &molgraph)
 Generates all unique resonanceStructures of the molecular graph molgraph. More...
 
std::size_t getNumStructures () const
 
const StructureDatagetStructureData (std::size_t idx) const
 
ConstStructureDataIterator getStructureDataBegin () const
 
ConstStructureDataIterator getStructureDataEnd () const
 
ConstStructureDataIterator begin () const
 
ConstStructureDataIterator end () const
 

Detailed Description

ResonanceStructureGenerator.

Member Typedef Documentation

◆ SharedPointer

◆ ConstStructureDataIterator

typedef boost::indirect_iterator<StructureDataList::const_iterator, const StructureData> CDPL::Chem::ResonanceStructureGenerator::ConstStructureDataIterator

Constructor & Destructor Documentation

◆ ResonanceStructureGenerator() [1/2]

CDPL::Chem::ResonanceStructureGenerator::ResonanceStructureGenerator ( )

Constructs the ResonanceStructureGenerator instance.

◆ ResonanceStructureGenerator() [2/2]

CDPL::Chem::ResonanceStructureGenerator::ResonanceStructureGenerator ( const ResonanceStructureGenerator gen)

◆ ~ResonanceStructureGenerator()

virtual CDPL::Chem::ResonanceStructureGenerator::~ResonanceStructureGenerator ( )
inlinevirtual

Member Function Documentation

◆ operator=()

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

◆ getOctetRuleCheckAtomTypes() [1/2]

Util::BitSet& CDPL::Chem::ResonanceStructureGenerator::getOctetRuleCheckAtomTypes ( )

◆ getOctetRuleCheckAtomTypes() [2/2]

const Util::BitSet& CDPL::Chem::ResonanceStructureGenerator::getOctetRuleCheckAtomTypes ( ) const

◆ minimizeOctetRuleViolations()

void CDPL::Chem::ResonanceStructureGenerator::minimizeOctetRuleViolations ( bool  minimize)

◆ octetRuleViolationsMinimized()

bool CDPL::Chem::ResonanceStructureGenerator::octetRuleViolationsMinimized ( ) const

◆ minimizeSP1GeometryViolations()

void CDPL::Chem::ResonanceStructureGenerator::minimizeSP1GeometryViolations ( bool  minimize)

◆ sp1GeometryViolationsMinimized()

bool CDPL::Chem::ResonanceStructureGenerator::sp1GeometryViolationsMinimized ( ) const

◆ minimizeCarbonBond12Charges()

void CDPL::Chem::ResonanceStructureGenerator::minimizeCarbonBond12Charges ( bool  minimize)

◆ carbonBond12ChargesMinimized()

bool CDPL::Chem::ResonanceStructureGenerator::carbonBond12ChargesMinimized ( ) const

◆ setChargeCountWindow()

void CDPL::Chem::ResonanceStructureGenerator::setChargeCountWindow ( std::size_t  win_size)

◆ getChargeCountWindow()

std::size_t CDPL::Chem::ResonanceStructureGenerator::getChargeCountWindow ( ) const

◆ setMaxNumGeneratedStructures()

void CDPL::Chem::ResonanceStructureGenerator::setMaxNumGeneratedStructures ( std::size_t  max_num)

◆ getMaxNumGeneratedStructures()

std::size_t CDPL::Chem::ResonanceStructureGenerator::getMaxNumGeneratedStructures ( ) const

◆ generate()

void CDPL::Chem::ResonanceStructureGenerator::generate ( const MolecularGraph molgraph)

Generates all unique resonanceStructures of the molecular graph molgraph.

Parameters
molgraphThe molecular graph for which to generate the resonanceStructures.

◆ getNumStructures()

std::size_t CDPL::Chem::ResonanceStructureGenerator::getNumStructures ( ) const

◆ getStructureData()

const StructureData& CDPL::Chem::ResonanceStructureGenerator::getStructureData ( std::size_t  idx) const

◆ getStructureDataBegin()

ConstStructureDataIterator CDPL::Chem::ResonanceStructureGenerator::getStructureDataBegin ( ) const

◆ getStructureDataEnd()

ConstStructureDataIterator CDPL::Chem::ResonanceStructureGenerator::getStructureDataEnd ( ) const

◆ begin()

ConstStructureDataIterator CDPL::Chem::ResonanceStructureGenerator::begin ( ) const

◆ end()

ConstStructureDataIterator CDPL::Chem::ResonanceStructureGenerator::end ( ) const

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