OEBindResults
class OEBindResults : public OESimpleBindResults
All energy results are in units of kT.
The following methods are publicly inherited from OESimpleBindResults:
Constructors
OEBindResults() -> OEBindResults
OEBindResults(arg2: OEBindResults) -> OEBindResults
Default and copy constructors.
GetAnalyticCoulombicBindingEnergy
GetAnalyticCoulombicBindingEnergy() -> float
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
GetBoundLigandCoulombEnergy() -> float
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
GetBoundProteinCoulombEnergy() -> float
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
GetComplexCoulombEnergy() -> float
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
GetCoulombEnergy() -> float
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
GetDesolvationEnergy() -> float
This is equivalent to
OESimpleBindResults.GetZapEnergy -
OEBindResults.GetCoulombEnergy.
GetLigandDesolvationEnergy
GetLigandDesolvationEnergy() -> float
This is equivalent to
OESimpleBindResults.GetBoundLigandZapEnergy -
OEBindResults.GetBoundLigandCoulombEnergy -
OESimpleBindResults.GetUnboundLigandZapEnergy +
OEBindResults.GetUnboundLigandCoulombEnergy.
GetProteinDesolvationEnergy
GetProteinDesolvationEnergy() -> float
This is equivalent to
OESimpleBindResults.GetBoundProteinZapEnergy -
OEBindResults.GetBoundProteinCoulombEnergy
-
OESimpleBindResults.GetUnboundProteinZapEnergy
+
OEBindResults.GetUnboundProteinCoulombEnergy.
GetUnboundLigandCoulombEnergy
GetUnboundLigandCoulombEnergy() -> float
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
GetUnboundProteinCoulombEnergy() -> float
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
Print(ofs: oeostream) -> None
Print(log: OEErrorHandler) -> None
Prints out all of the available data to the oeostream of the OEErrorHandle passed in.