From b5679a0cf9ef0a0716dffbb952b5c6b425d790cd Mon Sep 17 00:00:00 2001 From: Chris B <56306881+ChrisBNEU@users.noreply.github.com> Date: Mon, 14 Jun 2021 14:57:32 -0400 Subject: [PATCH] add reverseMap, reac/prod num and logic groups --- .../kinetics/families/SubstitutionS/groups.py | 18 ++++++++++++++++-- 1 file changed, 16 insertions(+), 2 deletions(-) diff --git a/input/kinetics/families/SubstitutionS/groups.py b/input/kinetics/families/SubstitutionS/groups.py index 9c8765e4a6..ffe37355de 100644 --- a/input/kinetics/families/SubstitutionS/groups.py +++ b/input/kinetics/families/SubstitutionS/groups.py @@ -11,6 +11,11 @@ reversible = True +reverseMap = {'*1': '*1', '*2': '*3', '*3': '*2'} +reactantNum = 2 +productNum = 2 + + recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -21,17 +26,26 @@ entry( index = 0, label = "S-RR_or_RRrad", - group = "OR{S-RR, S-RRrad}", + group = +""" +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 R ux {1,S} +3 R u0 {1,S} +""", kinetics = None, ) entry( index = 1, label = "YJ", - group = "OR{Y_2centeradjbirad, HJ, CJ, O_rad, SJ, Y_1centerbirad}", + group = +""" +1 *3 R u[1,2] +""", kinetics = None, ) + entry( index = 2, label = "S-RR",