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:

• GetComplexSolvationEnergy

• GetDesolvationEnergy

• GetHostComponents

• GetHostEnergy

• GetHostSolvationEnergy

• GetInterComponents

• GetInterEnergy

• GetLigandComponents

• GetLigandEnergy

• GetLigandSolvationEnergy

• GetTotalEnergy

Constructors

OEComplexEnergies()
OEComplexEnergies(const OEComplexEnergies&)

Default and copy constructors.

operator=

OEComplexEnergies &operator=(const OEComplexEnergies &)

GetComplexSolvationEnergy

double GetComplexSolvationEnergy() const

Returns the solvation energy of the protein-ligand complex.

GetDesolvationEnergy

double GetDesolvationEnergy() const

Returns the desolvation energy.

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.

GetHostSolvationEnergy

double GetHostSolvationEnergy() const

Returns the solvation 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.

GetLigandSolvationEnergy

double GetLigandSolvationEnergy() const

Returns the solvation energy of the ligand molecule.

GetTotalEnergy

double GetTotalEnergy() const

Returns the total energy of the complex.