Hot-spots from jprofiler

wallerlab / yoink

An interaction based partitioning API

http://wallerlab.org

Apache License 2.0

5 stars 1 forks source link

Open mpwaller opened 8 years ago

mpwaller commented 8 years ago

hot-spots seem to be:

ClosestDistanceToMoleculeCalculator
loopOverAllMoleculesInRegion and distanceBetweenGridPointToAtom in VoronoiCalculator
FadeQM and FadeMM functions in the SCMPWeightFactors
getMMLambdaMinimum and getQMLamdaMaximum in DasWeightFactors
distance in CommonsVector3D
ebeMultiply in CoordInCubeCalculator
new Instance of JaxBContext in JaxBFileWriter
loopOverGridPoints in InteractionPartitioner

lukas241094 commented 8 years ago

I'm working on the CloesestDistanceToMoleculeCalculator

buralin commented 8 years ago

I will work on ebeMultiply which is easy to fix in my opinion. Min and me fix the first three with Kernels probably on monday. Greetings

mpwaller commented 8 years ago

I will look into JaxB