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Make polycyclic pass sibling parent testing #124

Merged
merged 3 commits into from
Aug 23, 2016
Merged

Make polycyclic pass sibling parent testing #124

merged 3 commits into from
Aug 23, 2016

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KEHANG
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@KEHANG KEHANG commented Aug 23, 2016

Previously sibling and parent checking is deactivated for polycyclics because we don't want some siblings in polycyclics to be parent-children relationship although structure-wise they are parent-children. For instance, tricyclics have more specific structures than bicyclics so current sibling parent testing will complain that tricyclics should be under bicyclics, however we don't want using tricyclics ring strains to average for bicyclics ring strains. It's more chemically more sensible to have tricyclics and bicyclics as siblings. For current testing, we should place tricyclics before bicyclics to avoid failure of sibling parent testing. This PR reorganize the tree a bit to achieve that.

to avoid failure of parent children checking; Note: side ene means
there's double bond existing outside cyclics, normal ene means double
bond inside cyclics
It is not a problem if siblings have a children/parent relationship as
long as the child is placed before the parent. The previous test was
too restrictive causing problems for the trees in the polycyclic
thermo groups.
@nyee nyee merged commit 4d1e15b into master Aug 23, 2016
@nyee nyee deleted the siblingTest branch August 23, 2016 19:40
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