Add macrocycle preset, low mode following, macrocyclic amide flip#3
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corinwagen
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Jun 15, 2026
| "crankshaft": 0.06, | ||
| "ring_kic": 0.06 | ||
| "ring_kic": 0.06, | ||
| "amide_flip": 0.06 |
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bro these were normalized to 100 before
| entries, skips all modes up to that boundary, and returns eigenvectors | ||
| whose eigenvalues are below eigenvalue_threshold, capped at max_modes. | ||
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| Using a gap rather than a fixed count of 6 handles linear molecules |
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I've never seen this approach before! Usually I just project out the rotational/translational modes
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@corinwagen Implemented low mode following and macrocyclic amide flips as well as added a macrocycle setting preset. All tests and docs should be updated as well.