Subsections

7.2 OEBestOverlayResults

class OEBestOverlayResults

Since an OEBestOverlay optimization can result in numerous final results, one for each starting position, this class is a container to hold all the results for a fit conformer against a reference conformer. This class is essentially a container for one or more OEBestOverlayScore instances. The actual number of scores depends on the OEBOOrientation used in the OEBestOverlay.

For OEBOOrientation::Inertial, there will be 4, 8 or 20 scores per ref-fit conformer pair, depending on the symmetry of each conformer. For OEBOOrientation::AsIs, there will be just 1 OEBestOverlayScore inside each OEBestOverlayResults instance. And for OEBOOrientation::Random, the there will be 1 OEBestOverlayScore for each of the N random starts. See section for more information.

Most users will not create instances of OEBestOverlayResults, but will simply receive an OEIter of OEBestOverlayResults as output from the OEBestOverlay::Overlay method.

When dealing with the results from OEBestOverlay, the user can either use a double loop, i.e. loop over all the OEBestOverlayResults instances for each ref-fit conformer pair then loop over each OEBestOverlayScore inside each OEBestOverlayResults instance. In this case, the results also come out in conformer order.

Or, there is a free function OESortOverlayScores (see section ), that takes an iterator of OEBestOverlayResults and returns a single, sorted iterator of OEBestOverlayScores that can be used in a single loop.

7.2.1 Constructors

OEBestOverlayResults()
OEBestOverlayResults(const OEBestOverlayResults &rhs)

Default and copy constructors.

7.2.2 operator=

OEBestOverlayResults &operator=(const OEBestOverlayResults &rhs)

7.2.3 AddScore

bool AddScore(const OEBestOverlayScore &sc)

7.2.4 Clear

bool Clear()

7.2.5 GetScores

OESystem::OEIterBase< OEBestOverlayScore > *GetScores() const
OESystem::OEIterBase< OEBestOverlayScore > *GetScores
                (const OESystem::OEBinaryPredicate< OEBestOverlayScore,
                 OEBestOverlayScore > &sorter,
                 int nbest=1) const

				Shape Toolkit Python Programming Manual

				Shape Toolkit Python Programming Manual