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.
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.