OESzybkiOptions

class OESzybkiOptions : public OESystem::OEOptions

Configuration options for OESzybki optimizations, including force field selection, run type, optimizer algorithm, solvation model, and entropy method.

Constructors

OESzybkiOptions() -> OESzybkiOptions
OESzybkiOptions(arg2: OESzybkiOptions) -> OESzybkiOptions

Default and copy constructors.

GetGeneralOptions

GetGeneralOptions() -> OESzybkiGeneralOptions

Returns a reference to the OESzybkiGeneralOptions instance as currently set. These options are used in defining general environment for all szybki calculations.

GetOptOptions

GetOptOptions() -> OESzybkiOptOptions

Returns a reference to the OESzybkiOptOptions instance as currently set. These are options related to optimization in OESzybki.

GetProteinOptions

GetProteinOptions() -> OESzybkiProteinOptions

Returns a reference to the OESzybkiProteinOptions instance as currently set. These are options related to proteins in OESzybki.

GetRunType

GetRunType() -> int

Returns Szybki run type declared in the OESzybkiOptions object.

GetSolventOptions

GetSolventOptions() -> OESzybkiSolventOptions

Returns a reference to the OESzybkiSolventOptions instance as currently set. These are options related to solvents in OESzybki.

SetGeneralOptions

SetGeneralOptions(opts: OESzybkiGeneralOptions) -> None

Sets the general szybki options by passing in an OESzybkiGeneralOptions instance. These options are used in defining general environment for all szybki calculations.

SetOptOptions

SetOptOptions(opts: OESzybkiOptOptions) -> None

Sets the optimization options by passing in OESzybkiOptOptions instance. These are options related to optimization in OESzybki.

SetProteinOptions

SetProteinOptions(opts: OESzybkiProteinOptions) -> None

Sets the protein options by passing in OESzybkiProteinOptions instance. These are options related to proteins in OESzybki.

SetRunType

SetRunType(value: int) -> bool

Sets requested run type. Returns true if run was successfully set. Possible input choices are given in the namespace OERunType. Warning: Setting run_type with OERunType_SolidBodyOpt implies optimization of a ligand inside rigid protein receptor. An attempt of solid-body optimization inside flexible protein receptor (see method OESzybkiProteinOptions.SetProteinFlexibilityType) will result in a message: Fatal: Solid-body optimization allowed only for ligand in fixed protein.

SetSolventOptions

SetSolventOptions(opts: OESzybkiSolventOptions) -> None

Sets the solvent options by passing in OESzybkiSolventOptions instance. These are options related to solvents in OESzybki.