OEDesignUnitPrepOptions

Attention

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

class OEDesignUnitPrepOptions : public OESystem::OEOptions

This class stores the optional parameter sets used in design unit preparation for use in the OEMakeDesignUnitOptions class.

Constructors

OEDesignUnitPrepOptions() -> OEDesignUnitPrepOptions
OEDesignUnitPrepOptions(buildOpts: OEDesignUnitBuildOptions,
                        protonateOpts: OEProtonateDesignUnitOptions,
                        enumOpts: OEDesignUnitEnumerateSitesOptions) -> OEDesignUnitPrepOptions
OEDesignUnitPrepOptions(arg2: OEDesignUnitPrepOptions) -> OEDesignUnitPrepOptions

Default, copy, and advanced constructor that constructs a OEDesignUnitPrepOptions object. The advanced constructor take three separate sub-options classes as arguments: an options class that controls prep (OEDesignUnitPrepOptions), an options class that controls the building options (OEDesignUnitBuildOptions), and an options class that controls alternate location handling (OEDesignUnitEnumerateSitesOptions).

GetAssignPartialChargesAndRadii

GetAssignPartialChargesAndRadii() -> bool

Returns the boolean whether or not to assign partial charges and radii.

GetBuildOptions

GetBuildOptions() -> OEDesignUnitBuildOptions

Returns a reference to the stored build options (OEDesignUnitBuildOptions) class.

GetChargeEngine

GetChargeEngine() -> OEDesignUnitCharges

Returns a reference to the stored charge engine (OEDesignUnitCharges) class.

GetEnumerateSitesOptions

GetEnumerateSitesOptions() -> OEDesignUnitEnumerateSitesOptions

Returns a reference to the stored design unit site enumeration options (OEDesignUnitEnumerateSitesOptions) class.

GetProtonate

GetProtonate() -> bool

Returns the boolean of whether or not to protonate the design unit.

GetStrictProtonationMode

GetStrictProtonationMode() -> bool

Returns the boolean of whether to fail design unit preparation if the protonation stage fails

GetProtonateOptions

GetProtonateOptions() -> OEProtonateDesignUnitOptions

Returns a reference to the stored design unit protonation options (OEProtonateDesignUnitOptions) class.

SetAssignPartialChargesAndRadii

SetAssignPartialChargesAndRadii(value: bool) -> bool

Sets the boolean of whether or not to assign partial charges and radii.

SetBuildOptions

SetBuildOptions(opts: OEDesignUnitBuildOptions) -> None

Sets the design unit building options class (OEDesignUnitBuildOptions).

SetChargeEngine

SetChargeEngine(chargeEngine: OEDesignUnitCharges) -> None

Sets the charging engine when charges are added (OEDesignUnitCharges).

SetEnumerateSitesOptions

SetEnumerateSitesOptions(opts: OEDesignUnitEnumerateSitesOptions) -> None

Sets the design unit site enumeration options class (OEDesignUnitEnumerateSitesOptions).

SetProtonate

SetProtonate(value: bool) -> bool

Sets the boolean of whether or not to protonate the design unit.

SetStrictProtonationMode

SetStrictProtonationMode(value: bool) -> bool

Sets the boolean of whether or not to fail design unit preparation if the protonation stage fails

SetProtonateOptions

SetProtonateOptions(opts: OEProtonateDesignUnitOptions) -> None

Sets the design unit protonation options class (OEProtonateDesignUnitOptions).

See also