OEFreeFormSolvResults

class OEFreeFormSolvResults

Container for solvation free-energy results returned by OEEstimateSolvFreeEnergy.

Constructors

OEFreeFormSolvResults()
OEFreeFormSolvResults(const OEFreeFormSolvResults&)

Default and copy constructors.

GetAtomicPotentials

void GetAtomicPotentials(std::vector<double>& apot) const

Fills the vector passed as an arguments with calculated atomic potentials. Each calculated atomic potential is a sum of electrostatic and hydrophobic contributions.

GetElectrostaticSolvationFreeEnergy

double GetElectrostaticSolvationFreeEnergy() const

Returns electrostatic part of solvation free energy after calling OEEstimateSolvFreeEnergy function.

GetHydrophobicSolvationFreeEnergy

double GetHydrophobicSolvationFreeEnergy() const

Returns hydrophobic part of solvation free energy after calling OEEstimateSolvFreeEnergy function.

GetReturnCode

unsigned int GetReturnCode() const

Returns one of the values defined in the OEFreeFormReturnCode namespace.

GetSolvationFreeEnergy

double GetSolvationFreeEnergy() const

Returns total Gibbs free energy of hydration for the input compound after calling OEEstimateSolvFreeEnergy function.

GetWarnings

void GetWarnings(std::vector<unsigned int>& warnings) const

Fills the vector passed as an argument with warning codes relevant to the calculation performed. When no warnings are generated the returned vector is empty.