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Reduce trig calls via some identities - #380
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scal444 merged 4 commits intoOct 28, 2026
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The torsion energy took acos of cos(phi) and then cos(2 phi) and cos(3 phi). Compute both from cos(phi) with cos 2x = 2c^2 - 1 and cos 3x = (4c^2 - 3) c instead, which removes one acos and two cos calls per torsion. The gradient already used the cos(phi) form. Shared by the batched and per-molecule MMFF paths.
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 [Medium impact] The changes since the previous review appear safe to merge.
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evasnow1992
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Oct 28, 2026
evasnow1992
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evasnow1992
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Thank you for the consolidation. Changes look good to me!
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