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oxDNA export forward vector fix #183

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merged 10 commits into from
Jul 29, 2021
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DanielHader
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in the oxDNA export function, the file format requires several vectors (r, b, and n as per https://dna.physics.ox.ac.uk/index.php/Documentation) to describe each nucleotides position and orientation in space. Nucleotides belonging to the forward strand of a helix are expected to have opposite oriented n vectors from those belonging to backward strands.

Incorrect signs don't result in significant visual differences in the generated oxDNA files when visualized; however they do cause the forces to be calculated incorrectly when the files are simulated in oxDNA causing helices to melt.

This change fixes those sign errors.

@DanielHader DanielHader requested a review from dave-doty as a code owner July 29, 2021 22:16
@dave-doty dave-doty merged commit 9760f5a into dev Jul 29, 2021
@dave-doty dave-doty deleted the oxDNA-export-forward-vector-fix branch July 29, 2021 22:18
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3 participants