locsmith / xcamshift

xcamshift - a port of the camshift chemical shift force-field for xplor-nih
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add fast cython based components #5

Open locsmith opened 11 years ago

locsmith commented 11 years ago

currently the components that come into the cython core are stored as python objects in python arrays. With the tens of thousands of calculations that occur per round this causes significant overhead due to the use of python access routines.

locsmith commented 11 years ago

first off I am going to do this by compiling components in cython space on first access, later we will port rec_array from numpy (licenses permitting) and or roll our own and use that

locsmith commented 11 years ago

first off we will do this by compiling to cython objects in cython space at first used for ease of implementation. later if this looks good we will add a rec_array to the component list (either using the numpy version or compiling our own depending on licenses)