OEBoundEntropyOptions: public OELigandChargeOptions

class OEBoundEntropyOptions : public OESystem::OEOptions

Configuration options for OEBoundLigandEntropy bound-ligand entropy calculations.

See also

• OEEntropyResults class

• OEBoundLigandEntropy function

The following methods are publicly inherited from OELigandChargeOptions:

• GetGenerateElfConfs and SetGenerateElfConfs

• GetLigandCharge, GetLigandChargeType, and SetLigandCharge

The OEBoundEntropyOptions class defines the following public methods:

• GetForceField, GetForceFieldType and SetForceField

Constructors

OEBoundEntropyOptions() -> OEBoundEntropyOptions
OEBoundEntropyOptions(arg2: OEBoundEntropyOptions) -> OEBoundEntropyOptions

Default and copy constructors.

GetForceField

GetForceField() -> OEComplexFF

See SetForceField method.

GetForceFieldType

GetForceFieldType() -> int

See SetForceField method.

SetForceField

SetForceField(value: int) -> bool
SetForceField(value: str) -> bool
SetForceField(value: oeistream) -> bool
SetForceField(value: OEComplexFF) -> bool

Sets the force field for optimization. The first overload takes an unsigned from the OEComplexFFType namespace, and the second overload takes corresponding string values. The final overload allows the use of a user-defined OEComplexFF. Method returns false when the invalid selection is chosen, true otherwise. Default: OEComplexFFType_FF14SB_SAGE