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This fabs call in line 75 of the binning makes minMassDistance be always positive, which in turn makes the bin always insert after the current minDistanceIndex (even if the actual distance is negative)
minMassDistance = 1e6*(fabs(minMassDistance)/newMassBin.mass); //Compute distance in ppm
compTolerance = tolerance;
newMassBin.binSize = newMassBin.binSize < 0.0 ? (tolerance * newMassBin.mass / 1e6) : newMassBin.binSize; //Overwrite binSize with tolerance when no binSize data is available
Hi Pere,
This fabs call in line 75 of the binning makes
minMassDistance
be always positive, which in turn makes the bin always insert after the current minDistanceIndex (even if the actual distance is negative)rMSI2/src/peakbinning.cpp
Lines 73 to 78 in 08d7948
rMSI2/src/peakbinning.cpp
Lines 101 to 110 in 08d7948
Running some debug tests, this clearly has a huge impact on the resulting data structures and total runtime:
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