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jszopi / repESP

Reproducing molecular ESP from partial charges and more
GNU General Public License v3.0
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Fix distance distortion when projecting fitting points onto plane #12

Closed jszopi closed 7 years ago

jszopi commented 7 years ago

I couldn't find a proof of the distortion happening. I've also checked the calculations thoroughly, which resulted in some improvements to the code (4e9b0a9a56dd1b3f3bb3d4d9ea662c3ff62f4a4e, 67fe7f18fffd057cfae0f182808e0a2f3c9c7626 and interestingly c6fab8138644bd31a3e31554fd40134bb6d5d102, which fixes a calculation error in a different projection onto plane). This issue will be closed with a commit removing warnings from the fit_points.py script.