OESortOverlayScoresΒΆ

void OESortOverlayScores(OESystem::OEIter<OEBestOverlayScore> &dst,
                         OESystem::OEIter<OEBestOverlayResults> &scores,
                         const OESystem::OEBinaryPredicate<OEBestOverlayScore,
                         OEBestOverlayScore> &sorter, int nbest=1,
                         bool conforder=false)

Sort the scores from multiple sets of OEBestOverlayResults into a single iterator of OEBestOverlayScore. The sorting function can be one of the pre-defined functors or a user-defined version.

The nbest default value of 1 implies that on the best overlay for each ref-fit conformer pair is returned. A value greater than one will mean multiple overlays for each ref-fit conformer pair will be kept.

Setting conforder to true forces the results to come out in conformer index order. If nbest is greater than 1 and conforder is true, then for each ref-fit conformer pair, the scores will be sorted by the sorting function, but each set of ref-fit results will come out together.

Several of the OEBestOverlay examples show variations of these values. Perhaps the easiest way to understand them is to modify one of the examples and observe the change in the number and order of the scores.