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 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.

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

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.

SetStrictProtonationMode

void SetStrictProtonationMode(const bool strictProtonate) const

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

SetProtonateOptions

void SetProtonateOptions(OESpruce::OEProtonateDesignUnitOptions protonateOpts)

Sets the design unit protonation options class (OEProtonateDesignUnitOptions).