Chemical Data Processing Library C++ API - Version 1.1.1
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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
molgraphThe molecular graph for which to calculate 2D-coordinates.
coordsAn 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
molgraphThe molecular graph for which to calculate 2D-coordinates.
coordsAn 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).

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