OESheffieldOptions

Attention

This API is currently available in C++ and Python.

class OESheffieldOptions

This class orovides interface to setup options required for OESheffield calculations.

The OESheffieldOptions class defines the following public methods:

Constructors

OESheffieldOptions()
OESheffieldOptions(const OESheffieldOptions&)

Default and copy constructors.

operator=

OESheffieldOptions &operator=(const OESheffieldOptions &)

GetA

double GetA() const

Gets the first Sheffield parameter value.

GetB

double GetB() const

Gets the second Sheffield parameter value.

GetSoluteDielectricConstant

double GetSoluteDielectricConstant() const

Gets the dielectric constant of the solute.

GetSolventDielectricConstant

double GetSolventDielectricConstant() const

Gets the dielectric constant of the solvent.

SetA

void SetA(const double a)

Optionally changes the first Sheffield parameter to the passed value a.

SetB

void SetB(const double b)

Optionally changes the second Sheffield parameter to the passed value b.

SetSoluteDielectricConstant

void SetSoluteDielectricConstant(const double epsilon)

Sets the dielectric constant for the solute.

SetSolventDielectricConstant

void SetSolventDielectricConstant(const double eps)

Sets the dielectric constant for the solvent.