OEFastROCSHistogram

class OEFastROCSHistogram

This class is returned from OEDBTracer.GetHistogram during and after a query is sent to OEShapeDatabase.GetScores or OEShapeDatabase.GetSortedScores. It is used to contain a list of frequencies representing the distribution of scores. This same container is used to contain the frequencies of the following 3 score types:

• OEShapeDatabaseType_Shape

• OEShapeDatabaseType_Color

• OEShapeDatabaseType_Combo

Constructors

OEFastROCSHistogram(numBins: int = 200) -> OEFastROCSHistogram

Construct a new histogram with the specified number of “bins” in which to bin the score distribution. The same number of bins is applied to each score type.

OEFastROCSHistogram(rhs: OEFastROCSHistogram) -> OEFastROCSHistogram

Copy constructor for moving a OEFastROCSHistogram in memory.

GetHistogram

GetHistogram(frequencies: OEUIntVector, scoreType: int) -> None

Initializes the frequencies vector to the required size to contain the number of bins for this histogram, then fills it with the number of molecules that falls within each bin for the scoreType specified. The scoreType should be one of the following:

• OEShapeDatabaseType_Shape

• OEShapeDatabaseType_Color

• OEShapeDatabaseType_Combo

GetNumBins

GetNumBins() -> int

Returns the number of bins used for this histogram. The number of bins determines the granularity of the scores.

Update

Update(rhs: OEFastROCSHistogram) -> None

Sum the histogram rhs into this histogram. This histogram will then reflect the total of the two histograms. Used for aggregating histograms during the execution of OEShapeDatabase.GetScores or OEShapeDatabase.GetSortedScores.

Update(score: OEShapeDatabaseScore) -> None

Updates this histogram from an individual OEShapeDatabaseScore object usually representing one molecule during the execution of OEShapeDatabase.GetScores or OEShapeDatabase.GetSortedScores.