Atom2DCoordinatesCalculator.
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#include <Atom2DCoordinatesCalculator.hpp>
◆ Atom2DCoordinatesCalculator() [1/2]
CDPL::Chem::Atom2DCoordinatesCalculator::Atom2DCoordinatesCalculator |
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Constructs the Atom2DCoordinatesCalculator
instance.
◆ Atom2DCoordinatesCalculator() [2/2]
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). |
◆ calculate()
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). |
The documentation for this class was generated from the following file: