From 6ded3d83873564854cc968a9289b5eb16e6da968 Mon Sep 17 00:00:00 2001 From: Connie Gao Date: Tue, 12 May 2015 12:33:42 -0400 Subject: [PATCH] intra_substitutionCS_isomerization should not be its own reverse Closes https://github.com/GreenGroup/RMG-Py/issues/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. --- .../groups.py | 54 +++++++++---------- 1 file changed, 27 insertions(+), 27 deletions(-) diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py index 52f5cefe68..0e7fa9704f 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py @@ -7,7 +7,7 @@ """ -template(reactants=["XSYJ"], products=["XSYJ"], ownReverse=True) +template(reactants=["XSYJ"], products=["XYSJ"], ownReverse=False) recipe(actions=[ ['BREAK_BOND', '*1', 'S', '*2'], @@ -1555,6 +1555,32 @@ L3: XSR5J_SDD L2: XSR6J L2: XSR7J +L1: C + L2: Ct + L2: Cds-R + L2: C-RRR + L3: C-NonDe + L4: C-HHH + L4: C-CsHH + L4: C-CsCsH + L4: C-CsCsCs + L4: C-OneS + L5: C-SsHH + L5: C-SsCsH + L5: C-SsCsCs + L3: C-OneDe + L4: C-CdHH + L4: C-CdCsH + L4: C-CdCsCs + L4: C-CdSsH + L4: C-CdSsCs + L4: C-CdSsSs + L4: C-CtHH + L4: C-CtCsH + L4: C-CtCsCs + L4: C-CtSsH + L4: C-CtSsCs + L4: C-CtSsSs L1: YJ L2: CJ L3: CdsJ @@ -1637,32 +1663,6 @@ L6: CsJ-3-SsCdSs L4: CsJ-3-SsTwoDe L2: SJ-3 -L1: C - L2: Ct - L2: Cds-R - L2: C-RRR - L3: C-NonDe - L4: C-HHH - L4: C-CsHH - L4: C-CsCsH - L4: C-CsCsCs - L4: C-OneS - L5: C-SsHH - L5: C-SsCsH - L5: C-SsCsCs - L3: C-OneDe - L4: C-CdHH - L4: C-CdCsH - L4: C-CdCsCs - L4: C-CdSsH - L4: C-CdSsCs - L4: C-CdSsSs - L4: C-CtHH - L4: C-CtCsH - L4: C-CtCsCs - L4: C-CtSsH - L4: C-CtSsCs - L4: C-CtSsSs """ )