OESzybkiEnsembleResults

class OESzybkiEnsembleResults

This class represents OESzybkiEnsembleResults.

Constructors

OESzybkiEnsembleResults()
OESzybkiEnsembleResults(const OESzybkiEnsembleResults &)

Default and copy constructors.

operator=

OESzybkiEnsembleResults &operator=(const OESzybkiEnsembleResults &)

NumConfs

unsigned int NumConfs() const

Returns the number of unique conformations in the ensemble.

GetTemperature

double GetTemperature() const

Returns the temperature in K. This is a convenience method returning the same information as the method of the same name in the OESzybki class.

GetTotalEntropy

double GetTotalEntropy() const

Returns the total entropy of the ligand in J/(mol K).

GetEntropicEnergy

double GetEntropicEnergy() const

Returns the product of total entropy and temperature, \(ST\) in kcal/mol.

GetChargeType

unsigned int GetChargeType() const

Returns the type of atomic partial charges used in entropy estimation. The returned type are is either OECharges_AM1BCCNoSymSPt or OECharges_NoOp.

GetConfigurationalEntropy

double GetConfigurationalEntropy() const

Returns the ensemble configurational entropy. For gas-phase ligands that value is the same as the value returned by OESzybkiEnsembleResults.GetTotalEntropy. For solution ligands the configurational entropy made by translational-vibrational-rotational entropy, and for protein-bound ligands it represents vibrational entropy.

GetEnsembleLigSolvEntropy

double GetEnsembleLigSolvEntropy() const

Returns the value of the ensemble solvation entropy for a ligand in solution. The method returns zero for gas-phase and protein-bound ligands.

GetEnsembleLigPartialSolvEntropy

double GetEnsembleLigPartialSolvEntropy() const

Returns the value of solvation entropy for the protein-bound ligand partially exposed to solvent.

GetEnsembleProtDesolvEntropy

double GetEnsembleProtDesolvEntropy() const

Returns the value of protein desolvation entropy upon ligand binding.

GetResultsForConformations

OESystem::OEIterBase<OESzybkiResults>* GetResultsForConformations() const

Returns the iterator whose elements are OESzybkiResults objects for the ensemble of conformation members optimized during the entropy estimation. Data only for unique conformations are represented in the returned set.

HasEntropy

bool HasEntropy() const

Returns true if the OESzybkiEnsembleResults object contains calculated entropy, false is returned otherwise.