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 &)

GetDielectric

double GetDielectric() const

See SetDielectric method.

GetExponent

double GetExponent() const

See SetExponent method.

GetForceFieldType

unsigned int GetForceFieldType() const

See SetForceFieldType method.

SetDielectric

bool SetDielectric(const double)

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

SetExponent

bool SetExponent(const double)

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

SetForceFieldType

bool 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.