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:
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.