OESimpleBindResults

class OESimpleBindResults

This class represents OESimpleBindResults. The Zap calculations used for the SimpleBindResults are performed with the 2 separate dielectric constants, the internal for the molecule and the external for the solvent. All energy results are in units of kT.

The following classes derive from this class:

OEBindResults

Constructors

OESimpleBindResults()
OESimpleBindResults(const OESimpleBindResults &)

Default and copy constructors.

operator=

OESimpleBindResults &operator=(const OESimpleBindResults &)

Assignment operator

GetBindingEnergy

float GetBindingEnergy() const

Returns the binding energy of the ligand and protein. Equivalent to OESimpleBindResults.GetBuriedAreaEnergy + OESimpleBindResults.GetZapEnergy.

GetBoundLigandArea

float GetBoundLigandArea() const

Returns the boundLigandArea variable shown in the OEBind.SimpleBind API section. The bound ligand area is the area of the ligand exposed to the solvent while in the bound state.

GetBoundLigandAreaEnergy

float GetBoundLigandAreaEnergy() const

Returns the boundLigandAreaEnergy variable shown in the OEBind.SimpleBind API section. This is the energy associated with the bound ligand area.

GetBoundLigandZapEnergy

float GetBoundLigandZapEnergy() const

Returns the boundLigandZapEnergy variable shown in the OEBind.SimpleBind API section. This is the ligand grid energy obtained from a Zap calculation of the complex.

GetBoundProteinArea

float GetBoundProteinArea() const

Returns the boundProteinArea variable shown in the OEBind.SimpleBind API section. This is the area of the protein exposed to the solvent while in the bound state.

GetBoundProteinAreaEnergy

float GetBoundProteinAreaEnergy() const

Returns the boundProteinAreaEnergy variable shown in the OEBind.SimpleBind API section. This is the energy associated with the bound protein area.

GetBoundProteinZapEnergy

float GetBoundProteinZapEnergy() const

Returns the boundProteinZapEnergy variable shown in the OEBind.SimpleBind API section. This is the protein grid energy obtained from a Zap calculation of the complex.

GetBuriedArea

float GetBuriedArea() const

Returns the amount of area that has become buried as a result of binding. Equivalent to OESimpleBindResults.GetUnboundProteinArea + OESimpleBindResults.GetUnboundLigandArea - OESimpleBindResults.GetComplexArea.

GetBuriedAreaEnergy

float GetBuriedAreaEnergy() const

Returns the energy penalty associated with the buried area of the complex. Equivalent to OESimpleBindResults.GetComplexAreaEnergy - OESimpleBindResults.GetUnboundProteinAreaEnergy - OESimpleBindResults.GetUnboundLigandAreaEnergy.

GetComplexArea

float GetComplexArea() const

Returns the complexArea variable shown in the OEBind.SimpleBind API section. This is the solvent accessible surface area of the complex.

GetComplexAreaEnergy

float GetComplexAreaEnergy() const

Returns the complexAreaEnergy variable shown in the OEBind.SimpleBind API section. This is the energy of the solvent accessible surface area of the complex.

GetComplexZapEnergy

float GetComplexZapEnergy() const

Returns the grid energy of the complex. This is equivalent to OESimpleBindResults.GetBoundProteinZapEnergy + OESimpleBindResults.GetBoundLigandZapEnergy.

GetConf

OEChem::OEConfBase *GetConf()
const OEChem::OEConfBase *GetConf() const

Returns a pointer to the active conformer.

GetUnboundLigandArea

float GetUnboundLigandArea() const

Returns the unboundLigandArea variable shown in the OEBind.SimpleBind API section. This is the solvent accessible surface area of the unbound ligand.

GetUnboundLigandAreaEnergy

float GetUnboundLigandAreaEnergy() const

Returns the unboundLigandAreaEnergy variable shown in the OEBind.SimpleBind API section. This is the energy of the solvent accessible surface area of the unbound ligand.

GetUnboundLigandZapEnergy

float GetUnboundLigandZapEnergy() const

Returns the unboundLigandZapEnergy variable shown in the OEBind.SimpleBind API section. This is the grid energy of the unbound ligand obtained from a Zap calculation.

GetUnboundProteinArea

float GetUnboundProteinArea() const

Returns the unboundProteinArea variable shown in the OEBind.SimpleBind API section. This is the solvent accessible surface area of the unbound protein.

GetUnboundProteinAreaEnergy

float GetUnboundProteinAreaEnergy() const

Returns the unboundProteinAreaEnergy variable shown in the OEBind.SimpleBind API section. This is the energy of the solvent accessible surface area of the unbound protein.

GetUnboundProteinZapEnergy

float GetUnboundProteinZapEnergy() const

Returns the unboundProteinZapEnergy variable shown in the OEBind.SimpleBind API section. This is the grid energy of the unbound protein obtained from a Zap calculation.

GetZapEnergy

float GetZapEnergy() const

Returns the difference in grid energy between the complex and the unbound ligand and protein. This is equivalent to OESimpleBindResults.GetComplexZapEnergy - OESimpleBindResults.GetUnboundProteinZapEnergy - OESimpleBindResults.GetUnboundLigandZapEnergy.

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.