Add 'boundaryAtom' attribute to all unimolecular families

This attribute states the most inward atom labels that overlaps between the end groups and backbones. It is useful for helping to separate the backbone from the end group for unit-testing.
ReactionMechanismGenerator · Feb 24, 2017 · cfd05a4 · cfd05a4
1 parent 68dbdf9
commit cfd05a4
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diff --git a/input/kinetics/families/1,2_shiftS/groups.py b/input/kinetics/families/1,2_shiftS/groups.py
@@ -18,6 +18,8 @@
     ['LOSE_RADICAL', '*3', '1'],
 ])
 
+boundaryAtoms = ["*1", "*3"]
+
 entry(
     index = 1,
     label = "XSYJ",

diff --git a/input/kinetics/families/Birad_recombination/groups.py b/input/kinetics/families/Birad_recombination/groups.py
@@ -24,6 +24,8 @@
     kinetics = None,
 )
 
+boundaryAtoms = ["*1", "*2"]
+
 entry(
     index = 2,
     label = "Y_rad_out",

diff --git a/input/kinetics/families/Cyclic_Ether_Formation/groups.py b/input/kinetics/families/Cyclic_Ether_Formation/groups.py
@@ -18,6 +18,8 @@
     ['LOSE_RADICAL', '*1', '1'],
 ])
 
+boundaryAtoms = ["*1", "*2"]
+
 entry(
     index = 1,
     label = "RnOO",