OEAtAtomStarts

class OEAtAtomStarts : public OEInertialStarts

The OEAtAtomStarts represents the AtAtom starts for overlay optimization. The OEAtAtomStarts translates the fit molecule to the specified atom center of the reference molecule, followed by the inertial rotations to generate starts.

The following methods are publicly inherited from OEStarts:

• CreateCopy

• GetNumOfStarts

• GetStarts

• Setup

• SetupRef

The following methods are publicly inherited from OEInertialStarts:

• GetSymmetryThreshold

• SetSymmetryThreshold

Constructors

OEAtAtomStarts()
OEAtAtomStarts(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>&)
OEAtAtomStarts(const OEAtAtomStarts&)

Default and copy constructors. Use the second constructor to specify the at center to be picked for AtAtom starts. By default the heavy atoms of reference molecule are picked.

operator=

OEAtAtomStarts &operator=(const OEAtAtomStarts &)

The assignment operator.