CDPL::Chem::ResonanceStructureGenerator Class Reference

ResonanceStructureGenerator. More...

#include <ResonanceStructureGenerator.hpp>

Classes
class	StructureData

Public Types
typedef std::shared_ptr< ResonanceStructureGenerator >	SharedPointer
typedef boost::indirect_iterator< StructureDataList::const_iterator, const StructureData >	ConstStructureDataIterator

Public Member Functions
	ResonanceStructureGenerator ()
	Constructs the ResonanceStructureGenerator instance. More...
	ResonanceStructureGenerator (const ResonanceStructureGenerator &gen)
virtual	~ResonanceStructureGenerator ()
ResonanceStructureGenerator &	operator= (const ResonanceStructureGenerator &gen)
Util::BitSet &	getOctetRuleCheckAtomTypes ()
const Util::BitSet &	getOctetRuleCheckAtomTypes () 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 StructureData &	getStructureData (std::size_t idx) const
ConstStructureDataIterator	getStructureDataBegin () const
ConstStructureDataIterator	getStructureDataEnd () const
ConstStructureDataIterator	begin () const
ConstStructureDataIterator	end () const

Detailed Description

ResonanceStructureGenerator.

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<ResonanceStructureGenerator> CDPL::Chem::ResonanceStructureGenerator::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

molgraph

The 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

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

• ResonanceStructureGenerator.hpp