OEStarts

class OEStarts

The OEStarts is an abstract base class. This class defines an interface for providing various kinds of starts for overlay optimization calculations. Most methods in this interface are useful for advanced users who want to create their own optimization workflow using these starts. To specify starts for OEOverlay or OEROCS calculations, a user merely needs to instantiate the appropriate OEStarts.

The OEStarts class defines the following public methods:

• CreateCopy

• GetNumOfStarts

• GetStarts

• Setup

• SetupRef

• SetupRef

The following classes derive from this class:

• OEAsIsStarts

• OEAtAtomStarts

• OECartesianStarts

• OEInertialStarts

• OEQuatStarts

• OERandomStarts

• OESubrocsStarts

CreateCopy

CreateCopy() -> OEStarts

Returns a new instance of an OEStarts with the same parameters as the inherent starts.

GetNumOfStarts

GetNumOfStarts() -> int

Returns the number of starts currently set. In most cases, the number of starts depends on the reference and the fit object to be used for optimization. Both SetupRef and Setup should be called to set up the reference and fit information prior to accessing the number of starts for any specific optimization.

GetStarts

GetStarts(argQuats: OEDoubleArray) -> bool

Returns the starting quaternions currently set. In most cases, the number of starts depends on the reference and the fit object to be used for optimization. Both SetupRef and Setup should be called to set up the reference and fit information prior to accessing the number of starts for any specific optimization.

The array passed in for obtaining the starting quaternions must have a length of at least 7*(NumStarts).

Setup

Setup(argFitMol: Union[OEGraphMol,OEMol,OEQMol], argTrans: OETrans) -> int
Setup(argFitSymmetry: int) -> bool

The first Setup defines the interface for setting up the fit system for the OEStarts derived instance with a molecule. The second argument returns the transformation required to be applied on the fit molecule prior to starting any optimization. The return value of the method corresponds to the calculated symmetry type of the fit molecule. The second Setup can be used for setting up the fit system when the symmetry type is already known. The reference system information must be set by calling SetupRef prior to calling Setup.

SetupFrame

SetupFrame(mol: Union[OEGraphMol,OEMol,OEQMol]) -> bool
SetupFrame(grid: OEScalarGrid) -> bool
SetupFrame(query: OEShapeQuery) -> bool

These methods define the interface for setting up the reference system for the OEStarts derived instance. These methods provide simpler interface to setting up the reference system, over the SetupRef methods.

SetupRef

SetupRef(argSymmetry: int) -> bool
SetupRef(mol: Union[OEGraphMol,OEMol,OEQMol], symmetry: int) -> bool

These methods define the interface for setting up the reference system for the OEStarts derived instance. The knowledge of the reference molecule is required for some variants of the OEStarts, whereas the others simply require the symmetry information for the reference system. The corresponding symmetry values are defined in the OEMomentSymmetry namespace and can be calculated using the OEOrientByMomentsOfInertia method.

See also

• SetupFrame method