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(const OEDesignUnitPrepOptions &)
OEDesignUnitPrepOptions(const OEDesignUnitBuildOptions& buildOpts,
                        const OESpruce::OEProtonateDesignUnitOptions& protonateOpts,
                        const OEDesignUnitEnumerateSitesOptions& enumOpts)

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

bool GetAssignPartialChargesAndRadii() const

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

GetBuildOptions

OEDesignUnitBuildOptions& GetBuildOptions()
const OEDesignUnitBuildOptions& GetBuildOptions() const

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

GetChargeEngine

OEProton::OEDesignUnitCharges& GetChargeEngine()

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

GetEnumerateSitesOptions

OEDesignUnitEnumerateSitesOptions& GetEnumerateSitesOptions()
const OEDesignUnitEnumerateSitesOptions& GetEnumerateSitesOptions() const

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

GetProtonate

bool GetProtonate() const

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

GetStrictProtonationMode

bool GetStrictProtonationMode() const

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

GetProtonateOptions

OESpruce::OEProtonateDesignUnitOptions& GetProtonateOptions()
const OESpruce::OEProtonateDesignUnitOptions& GetProtonateOptions() const

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

SetAssignPartialChargesAndRadii

bool SetAssignPartialChargesAndRadii(bool assignPartialChargesAndRadii)

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

SetBuildOptions

void SetBuildOptions(const OEDesignUnitBuildOptions& buildOpts)

Sets the design unit building options class (OEDesignUnitBuildOptions).

SetChargeEngine

void SetChargeEngine(OEProton::OEDesignUnitCharges chargeEngine)

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

SetEnumerateSitesOptions

void SetEnumerateSitesOptions(const OEDesignUnitEnumerateSitesOptions& enumOpts)

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

SetProtonate

bool SetProtonate(const bool protonate)

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

SetStrictProtonationMode

bool SetStrictProtonationMode(bool strictProtonate)

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

SetProtonateOptions

void SetProtonateOptions(const OESpruce::OEProtonateDesignUnitOptions& protonateOpts)

Sets the design unit protonation options class (OEProtonateDesignUnitOptions).

See also