OESageParams

Attention

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

class OESageParams : public OESmirnoffParams

The OESageParams class provides the ability to retrieve parameters necessary to perform energy and gradient calculations using the OESage force field.

The following methods are publicly inherited from OEFFParams:

• CreateCopy

• GetCoulombParams

• GetStretchParams

• GetAtomTypeIndex

• GetEquilibriumAngle

• GetTorsionParams

• GetAtomTypeName

• GetEquilibriumBondLength

• GetVdwParams

• GetBendParams

• GetOutOfPlaneParams

• GetVdwRadius

• GetContactDistance

• GetStretchBendParams

• PrepMol

• GetVdwParams

• GetStretchParams

• GetBendParams

• GetTorsionParams

• GetOutOfPlaneParams

• HasVdwParams

• HasStretchParams

• HasBendParams

• HasTorsionParams

• GetTitle

Constructors

OESageParams()
OESageParams(const OESageParams&)

Default and copy constructors.

operator=

OESageParams& operator=(const OESageParams&)

The assignment operator.