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Voronoi analysis using Voronota-LT #444

Merged
merged 10 commits into from
Apr 16, 2024
Merged

Voronoi analysis using Voronota-LT #444

merged 10 commits into from
Apr 16, 2024

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mlund
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@mlund mlund commented Apr 11, 2024

This adds support for analysing configurations using the Voronota-LT library. Currently only accessible surface areas are reported, but contact maps are already calculated. On a 500-mer polymer, the algorithm is 4-5 times faster than the current sasa analysis when using non-periodic boundaries. With PBC it's about 2 times faster.

@mlund mlund merged commit f31a24e into master Apr 16, 2024
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@mlund mlund deleted the voronoi-sasa branch April 16, 2024 11:30
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