OEDesignUnitPrepOptions¶

Attention

This is a preliminary API until Fall 2020 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.

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).