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Reduce Gaussian curve underfitting during peak transfer #600

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merged 3 commits into from
Feb 11, 2025

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This is a followup to #574 which reduces the sigma step size for a better fit vs. slower compute tradeoff. To offset this, the peak transfer is now multithreaded and for slow impossible fits I abort earlier, so the whole process does not have to wait when it is already futile.

@Mailaender Mailaender force-pushed the multithread-peak-transfer branch from 7387371 to e658f97 Compare February 11, 2025 16:30
@eselmeister eselmeister merged commit 1377e2c into OpenChrom:develop Feb 11, 2025
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@Mailaender Mailaender deleted the multithread-peak-transfer branch February 11, 2025 18:52
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