OEBindResults

class OEBindResults : public OESimpleBindResults

This class represents OEBindResults. All energy results are in units of kT.

The following methods are publicly inherited from OESimpleBindResults:

operator=	GetBuriedArea	GetUnboundLigandZapEnergy
GetBindingEnergy	GetBuriedAreaEnergy	GetUnboundProteinArea
GetBoundLigandArea	GetComplexArea	GetUnboundProteinAreaEnergy
GetBoundLigandAreaEnergy	GetComplexAreaEnergy	GetUnboundProteinZapEnergy
GetBoundLigandZapEnergy	GetComplexZapEnergy	GetZapEnergy
GetBoundProteinArea	GetConf	Print
GetBoundProteinAreaEnergy	GetUnboundLigandArea
GetBoundProteinZapEnergy	GetUnboundLigandAreaEnergy

Constructors

OEBindResults()
OEBindResults(const OEBindResults &)

Default and copy constructors.

operator=

OEBindResults &operator=(const OEBindResults &)

Assignment operator.

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 where the same ligand and protein and inner dielectric are the arguments.

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 OEBind.Bind API section.

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 OEBind.Bind API section.

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 OEBind.Bind API section. This is equivalent to the sum of the results returned by OEBindResults.GetBoundLigandCoulombEnergy and OEBindResults.GetBoundProteinCoulombEnergy.

GetCoulombEnergy

float GetCoulombEnergy() const

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

GetDesolvationEnergy

float GetDesolvationEnergy() const

This is equivalent to OESimpleBindResults.GetZapEnergy - OEBindResults.GetCoulombEnergy.

GetLigandDesolvationEnergy

float GetLigandDesolvationEnergy() const

This is equivalent to OESimpleBindResults.GetBoundLigandZapEnergy - OEBindResults.GetBoundLigandCoulombEnergy - OESimpleBindResults.GetUnboundLigandZapEnergy + OEBindResults.GetUnboundLigandCoulombEnergy.

GetProteinDesolvationEnergy

float GetProteinDesolvationEnergy() const

This is equivalent to OESimpleBindResults.GetBoundProteinZapEnergy - OEBindResults.GetBoundProteinCoulombEnergy - OESimpleBindResults.GetUnboundProteinZapEnergy + OEBindResults.GetUnboundProteinCoulombEnergy.

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 OEBind.Bind API section.

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 OEBind.Bind API section.

Print

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

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