OEProteinLigandOptResults

class OEProteinLigandOptResults

This class provides results of optimization of a single conformer of a molecule, obtained from OEFixedProteinLigandOptimizer and OEFlexProteinLigandOptimizer calculations.

The OEProteinLigandOptResults class defines the following public methods:

• GetReturnCode

• GetInitialEnergies

• GetFinalEnergies

• GetLigandRMSD

• GetProteinRMSD

• GetTotalRMSD

Constructors

OEProteinLigandOptResults()
OEProteinLigandOptResults(const OEProteinLigandOptResults&)

Default and copy constructors.

operator=

OEProteinLigandOptResults &operator=(const OEProteinLigandOptResults &)

GetReturnCode

unsigned GetReturnCode() const

Returns the calculation return code, defined in OESzybkiReturnCode namespace.

GetInitialEnergies

const OEFF::OEComplexEnergies& GetInitialEnergies() const

Returns initial energies of the protein-ligand system, before optimization.

GetFinalEnergies

const OEFF::OEComplexEnergies& GetFinalEnergies() const

Returns final energies of the protein-ligand system, after optimization.

GetLigandRMSD

double GetLigandRMSD() const

Returns the RMSD between the initial and final conformations of the ligand.

GetProteinRMSD

double GetProteinRMSD() const

Returns the RMSD between the initial and final conformations of the protein.

GetTotalRMSD

double GetTotalRMSD() const

Returns the RMSD between the initial and final conformations of the protein-ligand complex.