CDPL::ConfGen::ConformerGenerator Class Reference

#include <ConformerGenerator.hpp>

Public Types
typedef boost::indirect_iterator< ConformerDataArray::const_iterator, const ConformerData >	ConstConformerIterator
typedef boost::indirect_iterator< ConformerDataArray::const_iterator, ConformerData >	ConformerIterator

Public Member Functions
	ConformerGenerator ()
	~ConformerGenerator ()
const ConformerGeneratorSettings &	getSettings () const
ConformerGeneratorSettings &	getSettings ()
void	clearFragmentLibraries ()
void	addFragmentLibrary (const FragmentLibrary::SharedPointer &lib)
void	clearTorsionLibraries ()
void	addTorsionLibrary (const TorsionLibrary::SharedPointer &lib)
void	setAbortCallback (const CallbackFunction &func)
const CallbackFunction &	getAbortCallback () const
void	setTimeoutCallback (const CallbackFunction &func)
const CallbackFunction &	getTimeoutCallback () const
void	setLogMessageCallback (const LogMessageCallbackFunction &func)
const LogMessageCallbackFunction &	getLogMessageCallback () const
unsigned int	generate (const Chem::MolecularGraph &molgraph)
unsigned int	generate (const Chem::MolecularGraph &molgraph, const Chem::MolecularGraph &fixed_substr)
unsigned int	generate (const Chem::MolecularGraph &molgraph, const Chem::MolecularGraph &fixed_substr, const Math::Vector3DArray &fixed_substr_coords)
void	setConformers (Chem::MolecularGraph &molgraph) const
std::size_t	getNumConformers () const
const ConformerData &	getConformer (std::size_t idx) const
ConformerData &	getConformer (std::size_t idx)
ConstConformerIterator	getConformersBegin () const
ConstConformerIterator	getConformersEnd () const
ConformerIterator	getConformersBegin ()
ConformerIterator	getConformersEnd ()
ConstConformerIterator	begin () const
ConstConformerIterator	end () const
ConformerIterator	begin ()
ConformerIterator	end ()

Member Typedef Documentation

ConstConformerIterator

typedef boost::indirect_iterator<ConformerDataArray::const_iterator, const ConformerData> CDPL::ConfGen::ConformerGenerator::ConstConformerIterator

ConformerIterator

typedef boost::indirect_iterator<ConformerDataArray::const_iterator, ConformerData> CDPL::ConfGen::ConformerGenerator::ConformerIterator

Constructor & Destructor Documentation

ConformerGenerator()

CDPL::ConfGen::ConformerGenerator::ConformerGenerator

(

)

~ConformerGenerator()

CDPL::ConfGen::ConformerGenerator::~ConformerGenerator

(

)

Member Function Documentation

getSettings() [1/2]

const ConformerGeneratorSettings& CDPL::ConfGen::ConformerGenerator::getSettings

(

)

const

getSettings() [2/2]

ConformerGeneratorSettings& CDPL::ConfGen::ConformerGenerator::getSettings

(

)

clearFragmentLibraries()

void CDPL::ConfGen::ConformerGenerator::clearFragmentLibraries

(

)

addFragmentLibrary()

void CDPL::ConfGen::ConformerGenerator::addFragmentLibrary

(

const FragmentLibrary::SharedPointer &

lib

)

clearTorsionLibraries()

void CDPL::ConfGen::ConformerGenerator::clearTorsionLibraries

(

)

addTorsionLibrary()

void CDPL::ConfGen::ConformerGenerator::addTorsionLibrary

(

const TorsionLibrary::SharedPointer &

lib

)

setAbortCallback()

void CDPL::ConfGen::ConformerGenerator::setAbortCallback

(

const CallbackFunction &

func

)

getAbortCallback()

const CallbackFunction& CDPL::ConfGen::ConformerGenerator::getAbortCallback

(

)

const

setTimeoutCallback()

void CDPL::ConfGen::ConformerGenerator::setTimeoutCallback

(

const CallbackFunction &

func

)

getTimeoutCallback()

const CallbackFunction& CDPL::ConfGen::ConformerGenerator::getTimeoutCallback

(

)

const

setLogMessageCallback()

void CDPL::ConfGen::ConformerGenerator::setLogMessageCallback

(

const LogMessageCallbackFunction &

func

)

getLogMessageCallback()

const LogMessageCallbackFunction& CDPL::ConfGen::ConformerGenerator::getLogMessageCallback

(

)

const

generate() [1/3]

unsigned int CDPL::ConfGen::ConformerGenerator::generate

(

const Chem::MolecularGraph &

molgraph

)

generate() [2/3]

unsigned int CDPL::ConfGen::ConformerGenerator::generate	(	const Chem::MolecularGraph &	molgraph,
		const Chem::MolecularGraph &	fixed_substr
	)

generate() [3/3]

unsigned int CDPL::ConfGen::ConformerGenerator::generate	(	const Chem::MolecularGraph &	molgraph,
		const Chem::MolecularGraph &	fixed_substr,
		const Math::Vector3DArray &	fixed_substr_coords
	)

setConformers()

void CDPL::ConfGen::ConformerGenerator::setConformers

(

Chem::MolecularGraph &

molgraph

)

const

getNumConformers()

std::size_t CDPL::ConfGen::ConformerGenerator::getNumConformers

(

)

const

getConformer() [1/2]

const ConformerData& CDPL::ConfGen::ConformerGenerator::getConformer

(

std::size_t

idx

)

const

getConformer() [2/2]

ConformerData& CDPL::ConfGen::ConformerGenerator::getConformer

(

std::size_t

idx

)

getConformersBegin() [1/2]

ConstConformerIterator CDPL::ConfGen::ConformerGenerator::getConformersBegin

(

)

const

getConformersEnd() [1/2]

ConstConformerIterator CDPL::ConfGen::ConformerGenerator::getConformersEnd

(

)

const

getConformersBegin() [2/2]

ConformerIterator CDPL::ConfGen::ConformerGenerator::getConformersBegin

(

)

getConformersEnd() [2/2]

ConformerIterator CDPL::ConfGen::ConformerGenerator::getConformersEnd

(

)

begin() [1/2]

ConstConformerIterator CDPL::ConfGen::ConformerGenerator::begin

(

)

const

end() [1/2]

ConstConformerIterator CDPL::ConfGen::ConformerGenerator::end

(

)

const

begin() [2/2]

ConformerIterator CDPL::ConfGen::ConformerGenerator::begin

(

)

end() [2/2]

ConformerIterator CDPL::ConfGen::ConformerGenerator::end

(

)

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

• ConformerGenerator.hpp