OEDesignUnitPrepOptions

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2020.Oct and may be improved based on user feedback. It is currently available in C++ and Python.

class OEDesignUnitPrepOptions

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

Constructors

OEDesignUnitPrepOptions()=default
OEDesignUnitPrepOptions(const OEDesignUnitPrepOptions &)=default
OEDesignUnitPrepOptions(OEDesignUnitBuildOptions buildOpts,
                        OESpruce::OEProtonateDesignUnitOptions protonateOpts,
                        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).

operator=

OEDesignUnitPrepOptions &operator=(const OEDesignUnitPrepOptions &)=default

Assignment operator.

GetAssignPartialChargesAndRadii

bool GetAssignPartialChargesAndRadii()

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.

GetProtonateOptions

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

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

SetAssignPartialChargesAndRadii

void SetAssignPartialChargesAndRadii(bool assignPartialChargesAndRadii)

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

SetBuildOptions

void SetBuildOptions(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(OEDesignUnitEnumerateSitesOptions enumOpts)

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

SetProtonate

void SetProtonate(const bool protonate)

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

SetProtonateOptions

void SetProtonateOptions(OESpruce::OEProtonateDesignUnitOptions protonateOpts)

Sets the design unit protonation options class (OEProtonateDesignUnitOptions).