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&)

Assignment operator.

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.