CDPL::ConfGen::DGConstraintGenerator Class Reference

#include <DGConstraintGenerator.hpp>

Public Types
typedef std::pair< std::size_t, Chem::StereoDescriptor >	StereoCenterData
typedef StereoCenterDataArray::const_iterator	ConstStereoCenterDataIterator

Public Member Functions
	DGConstraintGenerator ()
DGConstraintGeneratorSettings &	getSettings ()
const DGConstraintGeneratorSettings &	getSettings () const
void	addAtomStereoCenter (const Chem::Atom &atom, const Chem::StereoDescriptor &descr)
void	addBondStereoCenter (const Chem::Bond &bond, const Chem::StereoDescriptor &descr)
void	setup (const Chem::MolecularGraph &molgraph)
void	setup (const Chem::MolecularGraph &molgraph, const ForceField::MMFF94InteractionData &ia_data)
const Util::BitSet &	getExcludedHydrogenMask () const
std::size_t	getNumAtomStereoCenters () const
std::size_t	getNumBondStereoCenters () const
const StereoCenterData &	getAtomStereoCenterData (std::size_t idx) const
const StereoCenterData &	getBondStereoCenterData (std::size_t idx) const
ConstStereoCenterDataIterator	getAtomStereoCenterDataBegin () const
ConstStereoCenterDataIterator	getAtomStereoCenterDataEnd () const
ConstStereoCenterDataIterator	getBondStereoCenterDataBegin () const
ConstStereoCenterDataIterator	getBondStereoCenterDataEnd () const
void	addFixedSubstructureConstraints (const Chem::AtomContainer &atoms, const Math::Vector3DArray &coords, Util::DG3DCoordinatesGenerator &coords_gen)
void	addBondLengthConstraints (Util::DG3DCoordinatesGenerator &coords_gen)
void	addBondAngleConstraints (Util::DG3DCoordinatesGenerator &coords_gen)
void	add14DistanceConstraints (Util::DG3DCoordinatesGenerator &coords_gen)
void	addDefaultDistanceConstraints (Util::DG3DCoordinatesGenerator &coords_gen)
void	addAtomConfigurationConstraints (Util::DG3DCoordinatesGenerator &coords_gen)
void	addBondConfigurationConstraints (Util::DG3DCoordinatesGenerator &coords_gen)
void	addAtomPlanarityConstraints (Util::DG3DCoordinatesGenerator &coords_gen)
void	addBondPlanarityConstraints (Util::DG3DCoordinatesGenerator &coords_gen)

Member Typedef Documentation

StereoCenterData

typedef std::pair<std::size_t, Chem::StereoDescriptor> CDPL::ConfGen::DGConstraintGenerator::StereoCenterData

ConstStereoCenterDataIterator

typedef StereoCenterDataArray::const_iterator CDPL::ConfGen::DGConstraintGenerator::ConstStereoCenterDataIterator

Constructor & Destructor Documentation

DGConstraintGenerator()

CDPL::ConfGen::DGConstraintGenerator::DGConstraintGenerator

(

)

Member Function Documentation

getSettings() [1/2]

DGConstraintGeneratorSettings& CDPL::ConfGen::DGConstraintGenerator::getSettings

(

)

getSettings() [2/2]

const DGConstraintGeneratorSettings& CDPL::ConfGen::DGConstraintGenerator::getSettings

(

)

const

addAtomStereoCenter()

void CDPL::ConfGen::DGConstraintGenerator::addAtomStereoCenter	(	const Chem::Atom &	atom,
		const Chem::StereoDescriptor &	descr
	)

addBondStereoCenter()

void CDPL::ConfGen::DGConstraintGenerator::addBondStereoCenter	(	const Chem::Bond &	bond,
		const Chem::StereoDescriptor &	descr
	)

setup() [1/2]

void CDPL::ConfGen::DGConstraintGenerator::setup

(

const Chem::MolecularGraph &

molgraph

)

setup() [2/2]

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

getExcludedHydrogenMask()

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

(

)

const

getNumAtomStereoCenters()

std::size_t CDPL::ConfGen::DGConstraintGenerator::getNumAtomStereoCenters

(

)

const

getNumBondStereoCenters()

std::size_t CDPL::ConfGen::DGConstraintGenerator::getNumBondStereoCenters

(

)

const

getAtomStereoCenterData()

const StereoCenterData& CDPL::ConfGen::DGConstraintGenerator::getAtomStereoCenterData

(

std::size_t

idx

)

const

getBondStereoCenterData()

const StereoCenterData& CDPL::ConfGen::DGConstraintGenerator::getBondStereoCenterData

(

std::size_t

idx

)

const

getAtomStereoCenterDataBegin()

ConstStereoCenterDataIterator CDPL::ConfGen::DGConstraintGenerator::getAtomStereoCenterDataBegin

(

)

const

getAtomStereoCenterDataEnd()

ConstStereoCenterDataIterator CDPL::ConfGen::DGConstraintGenerator::getAtomStereoCenterDataEnd

(

)

const

getBondStereoCenterDataBegin()

ConstStereoCenterDataIterator CDPL::ConfGen::DGConstraintGenerator::getBondStereoCenterDataBegin

(

)

const

getBondStereoCenterDataEnd()

ConstStereoCenterDataIterator CDPL::ConfGen::DGConstraintGenerator::getBondStereoCenterDataEnd

(

)

const

addFixedSubstructureConstraints()

void CDPL::ConfGen::DGConstraintGenerator::addFixedSubstructureConstraints	(	const Chem::AtomContainer &	atoms,
		const Math::Vector3DArray &	coords,
		Util::DG3DCoordinatesGenerator &	coords_gen
	)

addBondLengthConstraints()

void CDPL::ConfGen::DGConstraintGenerator::addBondLengthConstraints

(

Util::DG3DCoordinatesGenerator &

coords_gen

)

addBondAngleConstraints()

void CDPL::ConfGen::DGConstraintGenerator::addBondAngleConstraints

(

Util::DG3DCoordinatesGenerator &

coords_gen

)

add14DistanceConstraints()

void CDPL::ConfGen::DGConstraintGenerator::add14DistanceConstraints

(

Util::DG3DCoordinatesGenerator &

coords_gen

)

addDefaultDistanceConstraints()

void CDPL::ConfGen::DGConstraintGenerator::addDefaultDistanceConstraints

(

Util::DG3DCoordinatesGenerator &

coords_gen

)

addAtomConfigurationConstraints()

void CDPL::ConfGen::DGConstraintGenerator::addAtomConfigurationConstraints

(

Util::DG3DCoordinatesGenerator &

coords_gen

)

addBondConfigurationConstraints()

void CDPL::ConfGen::DGConstraintGenerator::addBondConfigurationConstraints

(

Util::DG3DCoordinatesGenerator &

coords_gen

)

addAtomPlanarityConstraints()

void CDPL::ConfGen::DGConstraintGenerator::addAtomPlanarityConstraints

(

Util::DG3DCoordinatesGenerator &

coords_gen

)

addBondPlanarityConstraints()

void CDPL::ConfGen::DGConstraintGenerator::addBondPlanarityConstraints

(

Util::DG3DCoordinatesGenerator &

coords_gen

)

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

• DGConstraintGenerator.hpp