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
that wants to create their own optimization workflow using these starts. For
specifying starts for OEOverlay
or OEROCS
calculations, users merely needs to instantiate the appropriate
OEStarts
.

- The
OEStarts
class defines the following public methods: - The following classes derive from this class:
CreateCopy¶
OEStarts* CreateCopy() constReturns a new instance of an
OEStarts
with the same parameters as the inherent starts.
GetNumOfStarts¶
unsigned int GetNumOfStarts() const
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 setup the reference and fit information prior to accessing
the number of starts for any specific optimization.
GetStarts¶
bool GetStarts(double* argQuats) const
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 setup 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 art least 7*(NumStarts).
Setup¶
unsigned int Setup(const OEChem::OEMolBase& argFitMol, OEChem::OETrans& argTrans)
This method 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 reference system information
must be set by calling SetupRef
prior to
calling Setup.
SetupRef¶
bool SetupRef(const unsigned int argSymmetry)
bool SetupRef(const OEChem::OEMolBase& argRefMol, const unsigned int argSymmetry)
These method defines 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
just require the symmetry information for the reference system.