Use cubic spline interpolation to speed up volmap #869
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…aIO_Peaks format. May want to do this in a less hacky way in the future.
…tion. Slightly more efficient (1-2%) and avoids using a 'continue'.
…taFormat expects.
…ing parsed from the argument list
… add 1.0 to the max expected value to avoid Runges phenomenon.
…ooks in, just in case we ever need to test it again. Fast exponential code will be kept in a separate repository.
… the defaults chosen should make it so that the results are exactly the same as with system exp(); however there is the potential for some differences, so bump the minor version instead of revision.
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Using cubic spline interpolation to approximate the exp() function in
volmapresults in 2-3x speedup (depending on hardware). The details will be in a soon-to-be-published manuscript from Roe & Brooks, "Improving the Speed of Volumetric Density Map Generation via Cubic Spline Interpolation", JMGM (2021). The idea is similar to what is done to approximate theerfcfunction for Ewald, and indeed a new class has been created calledSplineFxnTablethat will use splines to interpolate any function that takes a double as an argument and returns a double.