Subsections

4.3 OEBindResults

class OEBindResults

This class represents OEBindResults

OEBindResults derives from OESimpleBindResults. See Section 4.5 for methods they share in common. Methods show below are specific to OEBindResults. The Zap calculations used for the BindResults portion are performed with a universal dielectric constant, i.e. the same dielectric constant for the internal and external portions.

4.3.1 Constructors

OEBindResults()
OEBindResults(const OEBindResults &)

Default and copy constructors.

4.3.2 operator=

OEBindResults &operator=(const OEBindResults &)

Assignment operator.

4.3.3 GetAnalyticCoulombicBindingEnergy

float GetAnalyticCoulombicBindingEnergy() const

This returns the value of the analytic binding energy for the ligand and protein that have been set to the OEBind object. This is equivalent to calling OECalculateCoulombicBinding(protein, ligand, dieletric) where the same ligand and protein and inner dieletric are the arguments.

4.3.4 GetBoundLigandCoulombEnergy

float GetBoundLigandCoulombEnergy() const

Returns the grid-based coulomb energy for the ligand in the bound state, including self-interaction. Specially, it returns the boundLigandCoulombEnergy variable shown in the Bind API section.

4.3.5 GetBoundProteinCoulombEnergy

float GetBoundProteinCoulombEnergy() const

Returns the grid-based coulomb energy for the protein in the bound state, including self-interaction. Specially, it returns the boundProteinCoulombEnergy variable shown in the Bind API section.

4.3.6 GetComplexCoulombEnergy

float GetComplexCoulombEnergy() const

Returns the grid-based coulomb energy for the complex, including self-interaction. Specially, it returns the complexCoulombEnergy variable shown in the Bind API section. This is equivalent to the sum of the results returned by GetBoundLigandCoulombEnergy and GetBoundProteinCoulombEnergy.

4.3.7 GetCoulombEnergy

float GetCoulombEnergy() const

Returns the difference in Coulomb energy between the complex and the unbound ligand and protein. This is equivalent to GetComplexCoulombEnergy() - GetUnboundProteinCoulombEnergy() - GetUnboundLigandCoulombEnergy().

4.3.8 GetDesolvationEnergy

float GetDesolvationEnergy() const

This is equivalent to GetZapEnergy() - GetCoulombEnergy().

4.3.9 GetLigandDesolvationEnergy

float GetLigandDesolvationEnergy() const

This is equivalent to GetBoundLigandZapEnergy() - GetBoundLigandCoulombEnergy() - GetUnboundLigandZapEnergy() + GetUnboundLigandCoulombEnergy().

4.3.10 GetProteinDesolvationEnergy

float GetProteinDesolvationEnergy() const

This is equivalent to GetBoundProteinZapEnergy() - GetBoundProteinCoulombEnergy() - GetUnboundProteinZapEnergy() + GetUnboundProteinCoulombEnergy().

4.3.11 GetUnboundLigandCoulombEnergy

float GetUnboundLigandCoulombEnergy() const

Returns the grid-based coulomb energy for the ligand in the unbound state, including self-interaction. Specially, it returns the unboundLigandCoulombEnergy variable shown in the Bind API section.

4.3.12 GetUnboundProteinCoulombEnergy

float GetUnboundProteinCoulombEnergy() const

Returns the grid-based coulomb energy for the protein in the unbound state, including self-interaction. Specially, it returns the unboundProteinCoulombEnergy variable shown in the Bind API section.

4.3.13 Print

virtual void Print(OEPlatform::oeostream &ofs) const
virtual void Print(OESystem::OEErrorHandler &log) const

Prints out all of the available data to the oeostream of the OEErrorHandle passed in.

				ZAP Electrostatics at OpenEye Java Programming Manual

				ZAP Electrostatics at OpenEye Java Programming Manual