CDPL::ConfGen::DGStructureGenerator Class Reference

#include <DGStructureGenerator.hpp>

Public Member Functions
	DGStructureGenerator ()
DGStructureGeneratorSettings &	getSettings ()
const DGStructureGeneratorSettings &	getSettings () const
const Util::BitSet &	getExcludedHydrogenMask () const
void	setup (const Chem::MolecularGraph &molgraph)
void	setup (const Chem::MolecularGraph &molgraph, const ForceField::MMFF94InteractionData &ia_data)
void	setup (const Chem::MolecularGraph &molgraph, const Chem::FragmentList &fixed_substr_frags, const Math::Vector3DArray &fixed_substr_coords)
void	setup (const Chem::MolecularGraph &molgraph, const ForceField::MMFF94InteractionData &ia_data, const Chem::FragmentList &fixed_substr_frags, const Math::Vector3DArray &fixed_substr_coords)
bool	generate (Math::Vector3DArray &coords)
bool	checkAtomConfigurations (Math::Vector3DArray &coords) const
bool	checkBondConfigurations (Math::Vector3DArray &coords) const
std::size_t	getNumAtomStereoCenters () const
std::size_t	getNumBondStereoCenters () const
const DGConstraintGenerator &	getConstraintGenerator () const

Constructor & Destructor Documentation

DGStructureGenerator()

CDPL::ConfGen::DGStructureGenerator::DGStructureGenerator

(

)

Member Function Documentation

getSettings() [1/2]

DGStructureGeneratorSettings& CDPL::ConfGen::DGStructureGenerator::getSettings

(

)

getSettings() [2/2]

const DGStructureGeneratorSettings& CDPL::ConfGen::DGStructureGenerator::getSettings

(

)

const

getExcludedHydrogenMask()

const Util::BitSet& CDPL::ConfGen::DGStructureGenerator::getExcludedHydrogenMask

(

)

const

setup() [1/4]

void CDPL::ConfGen::DGStructureGenerator::setup

(

const Chem::MolecularGraph &

molgraph

)

setup() [2/4]

void CDPL::ConfGen::DGStructureGenerator::setup	(	const Chem::MolecularGraph &	molgraph,
		const ForceField::MMFF94InteractionData &	ia_data
	)

setup() [3/4]

void CDPL::ConfGen::DGStructureGenerator::setup	(	const Chem::MolecularGraph &	molgraph,
		const Chem::FragmentList &	fixed_substr_frags,
		const Math::Vector3DArray &	fixed_substr_coords
	)

setup() [4/4]

void CDPL::ConfGen::DGStructureGenerator::setup	(	const Chem::MolecularGraph &	molgraph,
		const ForceField::MMFF94InteractionData &	ia_data,
		const Chem::FragmentList &	fixed_substr_frags,
		const Math::Vector3DArray &	fixed_substr_coords
	)

generate()

bool CDPL::ConfGen::DGStructureGenerator::generate

(

Math::Vector3DArray &

coords

)

checkAtomConfigurations()

bool CDPL::ConfGen::DGStructureGenerator::checkAtomConfigurations

(

Math::Vector3DArray &

coords

)

const

checkBondConfigurations()

bool CDPL::ConfGen::DGStructureGenerator::checkBondConfigurations

(

Math::Vector3DArray &

coords

)

const

getNumAtomStereoCenters()

std::size_t CDPL::ConfGen::DGStructureGenerator::getNumAtomStereoCenters

(

)

const

getNumBondStereoCenters()

std::size_t CDPL::ConfGen::DGStructureGenerator::getNumBondStereoCenters

(

)

const

getConstraintGenerator()

const DGConstraintGenerator& CDPL::ConfGen::DGStructureGenerator::getConstraintGenerator

(

)

const

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

• DGStructureGenerator.hpp