OEFreeFormSolvResults

class OEFreeFormSolvResults

This class represents OEFreeFormSolvResults.

Constructors

OEFreeFormSolvResults()
OEFreeFormSolvResults(const OEFreeFormSolvResults&)

Default and copy constructors.

operator=

OEFreeFormSolvResults& operator=(const OEFreeFormSolvResults&)

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 = 0

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 = 0

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