#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 )

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

DGConstraintGenerator.hpp

Public Types

Public Member Functions