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support Extensions in oxDNA export #240

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cgevans opened this issue Sep 8, 2022 · 2 comments · Fixed by #241
Closed

support Extensions in oxDNA export #240

cgevans opened this issue Sep 8, 2022 · 2 comments · Fixed by #241
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@cgevans
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cgevans commented Sep 8, 2022

Extensions are currently assumed to be loopouts in the oxDNA export code, causing it to fail.

@dave-doty dave-doty changed the title Extensions fail to export to oxDNA support Extensions in oxDNA export Sep 8, 2022
@dave-doty dave-doty added the enhancement New feature or request label Sep 8, 2022
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dave-doty commented Sep 8, 2022

Yeah, sorry, the extension support is very preliminary right now. I need to figure out a good way to do this, and also loopouts, which have a problem we discovered at DNA 28 when there are too many bases in too short a distance and it explodes the oxDNA dynamics simulation.

But I'm hoping this might not be too bad to support. Perhaps a good algorithm is just to draw the extension as a straight line with reasonable inter-base distance, going out perpendicular from the helix, based on the helix roll.

@cgevans
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cgevans commented Sep 8, 2022

But I'm hoping this might not be too bad to support. Perhaps a good algorithm is just to draw the extension as a straight line with reasonable inter-base distance, going out perpendicular from the helix, based on the helix roll.

That's what I'm currently playing with, somewhat ineptly, and it doesn't seem too bad: while my current code is doing some things that are clearly wrong in oxview, but they seem to largely correct themselves with a few hundred MC steps. Loopouts seem trickier.

@dave-doty dave-doty linked a pull request Sep 8, 2022 that will close this issue
@dave-doty dave-doty added bug Something isn't working and removed enhancement New feature or request labels Sep 8, 2022
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