OEComplexEnergies

class OEComplexEnergies

This class provides energy components resulting from energy calculation for a protein-ligand complex.

The OEComplexEnergies class defines the following public methods:

Constructors

OEComplexEnergies()
OEComplexEnergies(const OEComplexEnergies&)

Default and copy constructors.

operator=

OEComplexEnergies &operator=(const OEComplexEnergies &)

GetHostComponents

OESystem::OEIterBase<OEOpt::OEFComponent>* GetHostComponents() const

Returns the intra-molecular energy components of the host (protein) molecule.

GetHostEnergy

double GetHostEnergy() const

Returns the total intra-molecular energy of the host (protein) molecule.

GetInterComponents

OESystem::OEIterBase<OEOpt::OEFComponent>* GetInterComponents() const

Returns the inter-molecular energy components of the complex.

GetInterEnergy

double GetInterEnergy() const

Returns the total inter-molecular energy.

GetLigandComponents

OESystem::OEIterBase<OEOpt::OEFComponent>* GetLigandComponents() const

Returns the intra-molecular energy components of the ligand molecule.

GetLigandEnergy

double GetLigandEnergy() const

Returns the total intra-molecular energy of the ligand molecule.

GetTotalEnergy

double GetTotalEnergy() const

Returns the total energy of the complex.