OEMMFFSheffieldOptions

Attention

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

class OEMMFFSheffieldOptions

This class provides interface to setup options required for OEMMFFSheffield initialization.

The OEMMFFSheffieldOptions class defines the following public methods:

Constructors

OEMMFFSheffieldOptions()
OEMMFFSheffieldOptions(const OEMMFFSheffieldOptions&)

Default and copy constructors.

operator=

OEMMFFSheffieldOptions &operator=(const OEMMFFSheffieldOptions &)

Dielectric

double GetDielectric() const
void SetDielectric(const double)

The Dielectric defines the solvent dielectric constant to be used for coulombic interactions with OEMMFF. Default: 1.0.

Exponent

double GetExponent() const
void SetExponent(const double)

The Exponent defines the coulombic exponent term to be used for coulombic interactions with OEMMFF. Default: 1.0.

ForceFieldType

unsigned int GetForceFieldType() const
void SetForceFieldType(const unsigned int)

The ForceFieldType defines the variation of forcefield to be used. Options are defined in the OEMMFFSheffieldFFType namespace. Default: OEMMFFSheffieldFFType_MMFF94Smod_NOESTAT.