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Ring corrections defined different java <-> python version #158

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agvandeputte opened this issue Nov 6, 2013 · 1 comment
Closed

Ring corrections defined different java <-> python version #158

agvandeputte opened this issue Nov 6, 2013 · 1 comment

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@agvandeputte
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I noticed that when calculating thermo on dev.rmg.mit.edu, gauche corrections are added to rings while in java ring corrections are omitted completely for ring containing species.

Somehow I feel that the java approach is the easiest way to go and define ring corrections relating to the "strain free open ring analogue". Although someone will have to rewrite the code that the ring structure gets recognized and all internal gauche /cis/1,5 corrections are discarded while external effect in branches and between branches and the ring should still be accounted for.

@mliu49
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mliu49 commented May 17, 2018

Stale. Long distance corrections have since been completely redesigned.

@mliu49 mliu49 closed this as completed May 17, 2018
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