From 4f774993ec59d78c737b9a9356f38e50b916f8d3 Mon Sep 17 00:00:00 2001 From: Nathan Yee Date: Tue, 28 Feb 2017 15:41:33 -0500 Subject: [PATCH] Fixes for Birad_recombination -Remove groups Cd_rad_out and Cdpri_rad_out and all their children because their valence is overspecified when taking into account the bond to the backbone --- .../families/Birad_recombination/groups.py | 96 ------------------- 1 file changed, 96 deletions(-) diff --git a/input/kinetics/families/Birad_recombination/groups.py b/input/kinetics/families/Birad_recombination/groups.py index efe02b3671..4b38724f8e 100644 --- a/input/kinetics/families/Birad_recombination/groups.py +++ b/input/kinetics/families/Birad_recombination/groups.py @@ -451,50 +451,6 @@ kinetics = None, ) -entry( - index = 84, - label = "Cd_rad_out", - group = -""" -1 *1 Cdd u1 {2,D} -2 [C,O,S] u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 31, - label = "Cd_rad_out_C", - group = -""" -1 *1 Cdd u1 {2,D} -2 C u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 32, - label = "Cd_rad_out_O", - group = -""" -1 *1 Cdd u1 {2,D} -2 O u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 33, - label = "Cd_rad_out_S", - group = -""" -1 *1 Cdd u1 {2,D} -2 S u0 {1,D} -""", - kinetics = None, -) - entry( index = 34, label = "Cdsingle_rad_out", @@ -763,50 +719,6 @@ kinetics = None, ) -entry( - index = 57, - label = "Cdpri_rad_out", - group = -""" -1 *2 Cdd u1 {2,D} -2 [C,O,S] u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 58, - label = "Cdpri_rad_out_C", - group = -""" -1 *2 Cdd u1 {2,D} -2 C u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 59, - label = "Cdpri_rad_out_O", - group = -""" -1 *2 Cdd u1 {2,D} -2 O u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 60, - label = "Cdpri_rad_out_S", - group = -""" -1 *2 Cdd u1 {2,D} -2 S u0 {1,D} -""", - kinetics = None, -) - entry( index = 61, label = "Cdsinglepri_rad_out", @@ -1088,10 +1000,6 @@ L1: Y_rad_out L2: O_rad L2: S_rad - L2: Cd_rad_out - L3: Cd_rad_out_O - L3: Cd_rad_out_S - L3: Cd_rad_out_C L2: Cdsingle_rad_out L3: CdsingleDe_rad_out L3: CdsingleND_rad_out @@ -1120,10 +1028,6 @@ L3: CdsinglepriH_rad_out L3: CdsinglepriND_rad_out L3: CdsinglepriDe_rad_out - L2: Cdpri_rad_out - L3: Cdpri_rad_out_O - L3: Cdpri_rad_out_S - L3: Cdpri_rad_out_C L2: Cpri_rad_out_single L3: Cpri_rad_out_noH L4: Cpri_rad_out_NonDe