CDPL::Chem::BondStereoFlagCalculator Class Reference

BondStereoFlagCalculator. More...

#include <BondStereoFlagCalculator.hpp>

Public Types
typedef std::function< const Math::Vector2D &(const Atom &)>	Atom2DCoordinatesFunction

Public Member Functions
	BondStereoFlagCalculator ()
	Constructs the BondStereoFlagCalculator instance. More...
	BondStereoFlagCalculator (const MolecularGraph &molgraph, Util::UIArray &flags)
	Constructs the BondStereoFlagCalculator instance and calculates the 2D stereo flags of the bonds in the molecular graph molgraph. More...
void	setAtom2DCoordinatesFunction (const Atom2DCoordinatesFunction &func)
	Specifies a function for the retrieval of atom 2D-coordinates. More...
const Atom2DCoordinatesFunction &	getAtom2DCoordinatesFunction () const
	Returns the function that was registered for the retrieval of atom 2D-coordinates. More...
void	calculate (const MolecularGraph &molgraph, Util::UIArray &flags)
	Calculates the 2D stereo flags of the bonds in the molecular graph molgraph. More...

Detailed Description

BondStereoFlagCalculator.

Member Typedef Documentation

Atom2DCoordinatesFunction

typedef std::function<const Math::Vector2D&(const Atom&)> CDPL::Chem::BondStereoFlagCalculator::Atom2DCoordinatesFunction

Constructor & Destructor Documentation

BondStereoFlagCalculator() [1/2]

CDPL::Chem::BondStereoFlagCalculator::BondStereoFlagCalculator

(

)

Constructs the BondStereoFlagCalculator instance.

BondStereoFlagCalculator() [2/2]

CDPL::Chem::BondStereoFlagCalculator::BondStereoFlagCalculator	(	const MolecularGraph &	molgraph,
		Util::UIArray &	flags
	)

Constructs the BondStereoFlagCalculator instance and calculates the 2D stereo flags of the bonds in the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to calculate the stereo flags.
flags	An array containing the calculated stereo flags (possible values are defined as constants in namespace Chem::BondStereoFlag). The stereo flags are stored in the same order as the bonds appear in the bond list of the molecular graph (i.e. the 2D stereo flag of a bond is accessible via its index).

Member Function Documentation

setAtom2DCoordinatesFunction()

void CDPL::Chem::BondStereoFlagCalculator::setAtom2DCoordinatesFunction

(

const Atom2DCoordinatesFunction &

func

)

Specifies a function for the retrieval of atom 2D-coordinates.

Parameters

func	The atom 2D-coordinates function.

getAtom2DCoordinatesFunction()

const Atom2DCoordinatesFunction& CDPL::Chem::BondStereoFlagCalculator::getAtom2DCoordinatesFunction

(

)

const

Returns the function that was registered for the retrieval of atom 2D-coordinates.

Returns

The registered atom 2D-coordinates function.

calculate()

void CDPL::Chem::BondStereoFlagCalculator::calculate	(	const MolecularGraph &	molgraph,
		Util::UIArray &	flags
	)

Calculates the 2D stereo flags of the bonds in the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to calculate the stereo flags.
flags	An array containing the calculated stereo flags (possible values are defined as constants in namespace Chem::BondStereoFlag). The stereo flags are stored in the same order as the bonds appear in the bond list of the molecular graph (i.e. the 2D stereo flag of a bond is accessible via its index).

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

• BondStereoFlagCalculator.hpp