CDPL::Chem::Atom2DCoordinatesCalculator Class Reference

Atom2DCoordinatesCalculator. More...

#include <Atom2DCoordinatesCalculator.hpp>

Public Member Functions
	Atom2DCoordinatesCalculator ()
	Constructs the Atom2DCoordinatesCalculator instance. More...
	Atom2DCoordinatesCalculator (const MolecularGraph &molgraph, Math::Vector2DArray &coords)
	Constructs the Atom2DCoordinatesCalculator instance and calculates 2D-coordinates for the atoms of the molecular graph molgraph. More...
void	calculate (const MolecularGraph &molgraph, Math::Vector2DArray &coords)
	Calculates 2D-coordinates for the atoms of the molecular graph molgraph. More...

Detailed Description

Atom2DCoordinatesCalculator.

Constructor & Destructor Documentation

Atom2DCoordinatesCalculator() [1/2]

CDPL::Chem::Atom2DCoordinatesCalculator::Atom2DCoordinatesCalculator

(

)

Constructs the Atom2DCoordinatesCalculator instance.

Atom2DCoordinatesCalculator() [2/2]

CDPL::Chem::Atom2DCoordinatesCalculator::Atom2DCoordinatesCalculator	(	const MolecularGraph &	molgraph,
		Math::Vector2DArray &	coords
	)

Constructs the Atom2DCoordinatesCalculator instance and calculates 2D-coordinates for the atoms of the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to calculate 2D-coordinates.
coords	An array containing the calculated 2D-coordinates. The coordinates are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the coordinates of an atom are accessible via its index).

Member Function Documentation

calculate()

void CDPL::Chem::Atom2DCoordinatesCalculator::calculate	(	const MolecularGraph &	molgraph,
		Math::Vector2DArray &	coords
	)

Calculates 2D-coordinates for the atoms of the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to calculate 2D-coordinates.
coords	An array containing the calculated 2D-coordinates. The coordinates are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the coordinates of an atom are accessible via its index).

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

• Atom2DCoordinatesCalculator.hpp