OESmirnoffParams

Attention

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

class OESmirnoffParams : public OEMolPotential::OEFFParams

The OESmirnoffParams class provides the ability to retrieve parameters necessary to perform energy and gradient calculations using the SMIRNOFF force field (see SMIRNOFF). By default OESmirnoffParams loads the Smirnoff99Frost force field.

Note

The inherited methods, GetAtomTypeIndex, GetAtomTypeName and GetStretchBendParams, have no meaning in the SMIRNOFF force field and SHOULD NOT be used. When these methods are called, they return 0, none, and false, respectively.

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

The OESmirnoffParams class contains the following methods:

• AddBendData

• AddImproperData

• AddStretchData

• AddTorsionData

• AddVdWData

• GetBendData

• GetImproperData

• GetStretchData

• GetTorsionData

• GetVdWData

• Load

• SetBendData

• SetImproperData

• SetStretchData

• SetTorsionData

• SetVdWData

Constructors

OESmirnoffParams() -> OESmirnoffParams
OESmirnoffParams(arg2: OESmirnoffParams) -> OESmirnoffParams

Default and copy constructors.

Assignment operator.

AddBendData

AddBendData(data: OESmirnoffBendData) -> bool

Adds new bending parameters based on provided OESmirnoffBendData.

AddImproperData

AddImproperData(data: OESmirnoffImproperData) -> bool

Adds new improper torsion parameters based on provided OESmirnoffImproperData.

AddStretchData

AddStretchData(data: OESmirnoffStretchData) -> bool

Adds new bond stretching parameters based on provided OESmirnoffStretchData.

AddTorsionData

AddTorsionData(data: OESmirnoffTorsionData) -> bool

Adds new torsion parameters based on provided OESmirnoffTorsionData.

AddVdWData

AddVdWData(data: OESmirnoffVdWData) -> bool

Adds new Van der Waals parameters based on provided OESmirnoffVdWData.

GetBendData

GetBendData() -> SmirnoffBendDataVec
GetBendData(data: OESmirnoffBendData, arg3: OEAtomBase,
            arg4: OEAtomBase, arg5: OEAtomBase) -> bool

The first overload provides all of the OESmirnoffBendData corresponding to the bending parameters in the forcefield. The second overload can be used to access parameters for the angle specified by the three atoms.

GetImproperData

GetImproperData() -> SmirnoffImpDataVec
GetImproperData(data: OESmirnoffImproperData, arg3: OEAtomBase,
                arg4: OEAtomBase, arg5: OEAtomBase,
                arg6: OEAtomBase) -> bool

The first overload provides all of the OESmirnoffImproperData corresponding to the improper torsion parameters in the forcefield. The second overload can be used to access parameters for the plane specified by the four atoms. The first atom must be the central atom of an improper torsion.

GetStretchData

GetStretchData() -> SmirnoffStretchDataVec
GetStretchData(data: OESmirnoffStretchData, arg3: OEBondBase) -> bool

The first overload provides all of the OESmirnoffStretchData corresponding to the bond stretching parameters in the forcefield. The second overload can be used to access parameters for the specified bond.

GetTorsionData

GetTorsionData() -> SmirnoffTorDataVec
GetTorsionData(data: OESmirnoffTorsionData, arg3: OEAtomBase,
               arg4: OEAtomBase, arg5: OEAtomBase, arg6: OEAtomBase) -> bool

The first overload provides all of the OESmirnoffTorsionData corresponding to the torsion parameters in the forcefield. The second overload can be used to access parameters for the torsion specified by the four atoms.

GetVdWData

GetVdWData() -> SmirnoffVdWDataVec
GetVdWData(data: OESmirnoffVdWData, arg3: OEAtomBase) -> bool

The first overload provides all of the OESmirnoffVdWData corresponding to the VdW parameters in the forcefield. The second overload can be used to access parameters for the specified atom.

Load

Load(fftype: int) -> bool
Load(xml_file_name: str) -> bool
Load(ifs: oeistream) -> bool

Methods which load force field parameters. The first method is used to load available build-in parameter set, defined in the OESmirnoffType namespace. The second method takes the name of the parameter file in XML format. This file might contain user custom parameters. The third method takes a stream object oeisstream which contains Smirnoff parameters. It is a convenience method which might be used in user code when the parameters XML file is converted a stream.

SetBendData

SetBendData(data: OESmirnoffBendData) -> bool

Sets the OESmirnoffBendData replacing existing parameters with same ID and Smarts.

SetImproperData

SetImproperData(data: OESmirnoffImproperData) -> bool

Sets the OESmirnoffImproperData replacing existing parameters with same ID and Smarts.

SetStretchData

SetStretchData(data: OESmirnoffStretchData) -> bool

Sets the OESmirnoffStretchData replacing existing parameters with same ID and Smarts.

SetTorsionData

SetTorsionData(data: OESmirnoffTorsionData) -> bool

Sets the OESmirnoffTorsionData replacing existing parameters with same ID and Smarts.

SetVdWData

SetVdWData(data: OESmirnoffVdWData) -> bool

Sets the OESmirnoffVdWData replacing existing parameters with same ID and Smarts.