CDPL::ConfGen::StructureGenerator Class Reference

#include <StructureGenerator.hpp>

Public Member Functions
	StructureGenerator ()
	~StructureGenerator ()
const StructureGeneratorSettings &	getSettings () const
StructureGeneratorSettings &	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	setCoordinates (Chem::MolecularGraph &molgraph) const
const ConformerData &	getCoordinates () const

Constructor & Destructor Documentation

StructureGenerator()

CDPL::ConfGen::StructureGenerator::StructureGenerator

(

)

~StructureGenerator()

CDPL::ConfGen::StructureGenerator::~StructureGenerator

(

)

Member Function Documentation

getSettings() [1/2]

const StructureGeneratorSettings& CDPL::ConfGen::StructureGenerator::getSettings

(

)

const

getSettings() [2/2]

StructureGeneratorSettings& CDPL::ConfGen::StructureGenerator::getSettings

(

)

clearFragmentLibraries()

void CDPL::ConfGen::StructureGenerator::clearFragmentLibraries

(

)

addFragmentLibrary()

void CDPL::ConfGen::StructureGenerator::addFragmentLibrary

(

const FragmentLibrary::SharedPointer &

lib

)

clearTorsionLibraries()

void CDPL::ConfGen::StructureGenerator::clearTorsionLibraries

(

)

addTorsionLibrary()

void CDPL::ConfGen::StructureGenerator::addTorsionLibrary

(

const TorsionLibrary::SharedPointer &

lib

)

setAbortCallback()

void CDPL::ConfGen::StructureGenerator::setAbortCallback

(

const CallbackFunction &

func

)

getAbortCallback()

const CallbackFunction& CDPL::ConfGen::StructureGenerator::getAbortCallback

(

)

const

setTimeoutCallback()

void CDPL::ConfGen::StructureGenerator::setTimeoutCallback

(

const CallbackFunction &

func

)

getTimeoutCallback()

const CallbackFunction& CDPL::ConfGen::StructureGenerator::getTimeoutCallback

(

)

const

setLogMessageCallback()

void CDPL::ConfGen::StructureGenerator::setLogMessageCallback

(

const LogMessageCallbackFunction &

func

)

getLogMessageCallback()

const LogMessageCallbackFunction& CDPL::ConfGen::StructureGenerator::getLogMessageCallback

(

)

const

generate() [1/3]

unsigned int CDPL::ConfGen::StructureGenerator::generate

(

const Chem::MolecularGraph &

molgraph

)

generate() [2/3]

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

generate() [3/3]

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

setCoordinates()

void CDPL::ConfGen::StructureGenerator::setCoordinates

(

Chem::MolecularGraph &

molgraph

)

const

getCoordinates()

const ConformerData& CDPL::ConfGen::StructureGenerator::getCoordinates

(

)

const

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

• StructureGenerator.hpp