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.