OELigandOptResults

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OELigandOptResults

This class provides a container for the results of a FF optimization of a ligand molecule.

See also

• OELigandEnergy class

The OELigandOptResults class defines the following public methods:

• GetInitialEnergies

• GetFinalEnergies

• GetRMSD

• GetReturnCode

Constructor

OELigandOptResults()
OELigandOptResults(const OELigandOptResults&)

Default and copy constructors.

operator=

OELigandOptResults& operator=(const OELigandOptResults&)

GetInitialEnergies

OELigandEnergy GetInitialEnergies() const;

Returns an object of the OELigandEnergy class corresponding to the FF energy at the initial (input) geometry.

GetFinalEnergies

OELigandEnergy GetFinalEnergies() const;

Returns an object of the OELigandEnergy class corresponding to the FF energy at the final (optimized) geometry.

GetRMSD

double GetRMSD() const;

Returns the RMSD between the initial and final (input and optimized) geometries

GetReturnCode

unsigned GetReturnCode() const;

Returns one of the values defined in the OESzybkiReturnCode namespace.