Skip to content

Commit 6ded3d8

Browse files
committed
intra_substitutionCS_isomerization should not be its own reverse
Closes ReactionMechanismGenerator/RMG-Py#382 Also must reorder the tree since the rules are listed in terms of templates that go XSRJ;C;YJ The tree must also obey this order in order for kinetics to be determined correctly. We should probably have a database test for this.
1 parent 6c4505a commit 6ded3d8

File tree

1 file changed

+27
-27
lines changed
  • input/kinetics/families/intra_substitutionCS_isomerization

1 file changed

+27
-27
lines changed

input/kinetics/families/intra_substitutionCS_isomerization/groups.py

Lines changed: 27 additions & 27 deletions
Original file line numberDiff line numberDiff line change
@@ -7,7 +7,7 @@
77
88
"""
99

10-
template(reactants=["XSYJ"], products=["XSYJ"], ownReverse=True)
10+
template(reactants=["XSYJ"], products=["XYSJ"], ownReverse=False)
1111

1212
recipe(actions=[
1313
['BREAK_BOND', '*1', 'S', '*2'],
@@ -1555,6 +1555,32 @@
15551555
L3: XSR5J_SDD
15561556
L2: XSR6J
15571557
L2: XSR7J
1558+
L1: C
1559+
L2: Ct
1560+
L2: Cds-R
1561+
L2: C-RRR
1562+
L3: C-NonDe
1563+
L4: C-HHH
1564+
L4: C-CsHH
1565+
L4: C-CsCsH
1566+
L4: C-CsCsCs
1567+
L4: C-OneS
1568+
L5: C-SsHH
1569+
L5: C-SsCsH
1570+
L5: C-SsCsCs
1571+
L3: C-OneDe
1572+
L4: C-CdHH
1573+
L4: C-CdCsH
1574+
L4: C-CdCsCs
1575+
L4: C-CdSsH
1576+
L4: C-CdSsCs
1577+
L4: C-CdSsSs
1578+
L4: C-CtHH
1579+
L4: C-CtCsH
1580+
L4: C-CtCsCs
1581+
L4: C-CtSsH
1582+
L4: C-CtSsCs
1583+
L4: C-CtSsSs
15581584
L1: YJ
15591585
L2: CJ
15601586
L3: CdsJ
@@ -1637,32 +1663,6 @@
16371663
L6: CsJ-3-SsCdSs
16381664
L4: CsJ-3-SsTwoDe
16391665
L2: SJ-3
1640-
L1: C
1641-
L2: Ct
1642-
L2: Cds-R
1643-
L2: C-RRR
1644-
L3: C-NonDe
1645-
L4: C-HHH
1646-
L4: C-CsHH
1647-
L4: C-CsCsH
1648-
L4: C-CsCsCs
1649-
L4: C-OneS
1650-
L5: C-SsHH
1651-
L5: C-SsCsH
1652-
L5: C-SsCsCs
1653-
L3: C-OneDe
1654-
L4: C-CdHH
1655-
L4: C-CdCsH
1656-
L4: C-CdCsCs
1657-
L4: C-CdSsH
1658-
L4: C-CdSsCs
1659-
L4: C-CdSsSs
1660-
L4: C-CtHH
1661-
L4: C-CtCsH
1662-
L4: C-CtCsCs
1663-
L4: C-CtSsH
1664-
L4: C-CtSsCs
1665-
L4: C-CtSsSs
16661666
"""
16671667
)
16681668

0 commit comments

Comments
 (0)