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Edit radical groups in the test database, to make unit test pass.
There's a unit test test_remove_group that wants to see what happens if you remove a group that something else is referencing or pointing to. So we make OJ point to RJ so that when the test deletes RJ (which was pointing to CJ) we can test that this group would then point directly to CJ. This small change may alter estimates of radical thermo of OJ nodes that don't descend further to either HOJ or COJ or OOJ.
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Lines changed: 11 additions & 4 deletions

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  • test/rmgpy/test_data/testing_database/thermo/groups

test/rmgpy/test_data/testing_database/thermo/groups/radical.py

Lines changed: 11 additions & 4 deletions
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@@ -6047,10 +6047,17 @@
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group="""
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1 * O u1
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""",
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thermo="COJ",
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shortDesc="""""",
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longDesc="""
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thermo="RJ",
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shortDesc="""NOT RIGHT VALUE - EDITED FOR UNIT TESTING""",
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longDesc="""
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There's a unit test test_remove_group that wants to see what happens
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if you remove a group that something else is referencing or pointing to.
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So this group (OJ) points to RJ so that when the test deletes
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RJ (which was pointing to CJ) we can test that this group would then
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point directly to CJ.
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Since this file is just use for testing purposes, we can use if for that test.
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In the real database OJ points to COJ, not RJ.
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https://github.com/ReactionMechanismGenerator/RMG-database/blob/0623bd4f891e7c9e6e669ac0efd5d99a79403429/input/thermo/groups/radical.py#L50284
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""",
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)
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