Chemical Data Processing Library C++ API - Version 1.1.1
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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 Atom2DCoordinatesFunctiongetAtom2DCoordinatesFunction () 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

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
molgraphThe molecular graph for which to calculate the stereo flags.
flagsAn 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
funcThe 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
molgraphThe molecular graph for which to calculate the stereo flags.
flagsAn 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).

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