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mjohnson541mjohnson541
committed
intra_H_migration accessibility 3
reversed changes made in original intra_H_migration accessibility now that double bonds to the backbone are allowed
1 parent 6ceab77 commit 29d9a22

2 files changed

Lines changed: 34 additions & 52 deletions

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‎input/kinetics/families/intra_H_migration/groups.py‎

Lines changed: 14 additions & 32 deletions
Original file line numberDiff line numberDiff line change
@@ -2945,61 +2945,46 @@
29452945
kinetics = None,
29462946
)
29472947

2948-
entry(
2949-
index = 190,
2950-
label = "Cd_rad_out_C",
2951-
group =
2952-
"""
2953-
1 *1 Cd u1 {2,D}
2954-
2 [Cd,Cdd] u0 {1,D}
2955-
""",
2956-
kinetics = None,
2957-
)
2958-
29592948
entry(
29602949
index = 191,
2961-
label = "Cd_rad_out_C_single",
2950+
label = "Cd_rad_out_single",
29622951
group =
29632952
"""
2964-
1 *1 Cd u1 {2,S} {3,D}
2953+
1 *1 Cd u1 {2,S}
29652954
2 R u0 {1,S}
2966-
3 [Cd,Cdd] u0 {1,D}
29672955
""",
29682956
kinetics = None,
29692957
)
29702958

29712959
entry(
29722960
index = 192,
2973-
label = "Cd_rad_out_C_singleH",
2961+
label = "Cd_rad_out_singleH",
29742962
group =
29752963
"""
2976-
1 *1 Cd u1 {2,S} {3,D}
2964+
1 *1 Cd u1 {2,S}
29772965
2 H u0 {1,S}
2978-
3 [Cd,Cdd] u0 {1,D}
29792966
""",
29802967
kinetics = None,
29812968
)
29822969

29832970
entry(
29842971
index = 193,
2985-
label = "Cd_rad_out_C_singleNd",
2972+
label = "Cd_rad_out_singleNd",
29862973
group =
29872974
"""
2988-
1 *1 Cd u1 {2,S} {3,D}
2975+
1 *1 Cd u1 {2,S}
29892976
2 [Cs,O,S] u0 {1,S}
2990-
3 [Cd,Cdd] u0 {1,D}
29912977
""",
29922978
kinetics = None,
29932979
)
29942980

29952981
entry(
29962982
index = 194,
2997-
label = "Cd_rad_out_C_singleDe",
2983+
label = "Cd_rad_out_singleDe",
29982984
group =
29992985
"""
3000-
1 *1 Cd u1 {2,S} {3,D}
2986+
1 *1 Cd u1 {2,S}
30012987
2 [Cd,Ct,Cb,CO] u0 {1,S}
3002-
3 [Cd,Cdd] u0 {1,D}
30032988
""",
30042989
kinetics = None,
30052990
)
@@ -3009,8 +2994,7 @@
30092994
label = "Ct_rad_out",
30102995
group =
30112996
"""
3012-
1 *1 Ct u1 {2,T}
3013-
2 Ct u0 {1,T}
2997+
1 *1 Ct u1
30142998
""",
30152999
kinetics = None,
30163000
)
@@ -3020,8 +3004,7 @@
30203004
label = "Cb_rad_out",
30213005
group =
30223006
"""
3023-
1 *1 Cb u1 {2,B}
3024-
2 [Cb,Cbf] u0 {1,B}
3007+
1 *1 Cb u1
30253008
""",
30263009
kinetics = None,
30273010
)
@@ -4083,11 +4066,10 @@
40834066
L2: O_rad_out
40844067
L2: S_rad_out
40854068
L2: Cd_rad_out
4086-
L3: Cd_rad_out_C
4087-
L4: Cd_rad_out_C_single
4088-
L5: Cd_rad_out_C_singleH
4089-
L5: Cd_rad_out_C_singleNd
4090-
L5: Cd_rad_out_C_singleDe
4069+
L3: Cd_rad_out_single
4070+
L4: Cd_rad_out_singleH
4071+
L4: Cd_rad_out_singleNd
4072+
L4: Cd_rad_out_singleDe
40914073
L2: Ct_rad_out
40924074
L2: Cb_rad_out
40934075
L2: CO_rad_out

‎input/kinetics/families/intra_H_migration/rules.py‎

Lines changed: 20 additions & 20 deletions
Original file line numberDiff line numberDiff line change
@@ -628,7 +628,7 @@
628628

629629
entry(
630630
index = 645,
631-
label = "R2H_S;Cd_rad_out_C;Cs_H_out_2H",
631+
label = "R2H_S;Cd_rad_out;Cs_H_out_2H",
632632
kinetics = ArrheniusEP(
633633
A = (2.44e+09, 's^-1'),
634634
n = 1.12,
@@ -666,7 +666,7 @@
666666

667667
entry(
668668
index = 647,
669-
label = "R2H_S;Cd_rad_out_C;Cs_H_out_H/OneDe",
669+
label = "R2H_S;Cd_rad_out;Cs_H_out_H/OneDe",
670670
kinetics = ArrheniusEP(
671671
A = (7.24e+09, 's^-1'),
672672
n = 0.82,
@@ -704,7 +704,7 @@
704704

705705
entry(
706706
index = 649,
707-
label = "R2H_S;Cd_rad_out_C;Cs_H_out_OneDe",
707+
label = "R2H_S;Cd_rad_out;Cs_H_out_OneDe",
708708
kinetics = ArrheniusEP(
709709
A = (1.67e+10, 's^-1'),
710710
n = 0.79,
@@ -970,7 +970,7 @@
970970

971971
entry(
972972
index = 663,
973-
label = "R2H_D;Cd_rad_out_C_singleH;Cd_H_out_singleH",
973+
label = "R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH",
974974
kinetics = ArrheniusEP(
975975
A = (7.28e+10, 's^-1'),
976976
n = 0.86,
@@ -989,7 +989,7 @@
989989

990990
entry(
991991
index = 664,
992-
label = "R2H_D;Cd_rad_out_C_singleH;Cd_H_out_singleNd",
992+
label = "R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd",
993993
kinetics = ArrheniusEP(
994994
A = (3.24e+11, 's^-1'),
995995
n = 0.73,
@@ -1008,7 +1008,7 @@
10081008

10091009
entry(
10101010
index = 665,
1011-
label = "R2H_D;Cd_rad_out_C_singleNd;Cd_H_out_singleH",
1011+
label = "R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleH",
10121012
kinetics = ArrheniusEP(
10131013
A = (1.62e+11, 's^-1'),
10141014
n = 0.8,
@@ -1027,7 +1027,7 @@
10271027

10281028
entry(
10291029
index = 666,
1030-
label = "R2H_D;Cd_rad_out_C_singleNd;Cd_H_out_singleNd",
1030+
label = "R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd",
10311031
kinetics = ArrheniusEP(
10321032
A = (3.94e+11, 's^-1'),
10331033
n = 0.69,
@@ -1711,7 +1711,7 @@
17111711

17121712
entry(
17131713
index = 703,
1714-
label = "R3H_DS;Cd_rad_out_C_singleH;Cs_H_out_2H",
1714+
label = "R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H",
17151715
kinetics = ArrheniusEP(
17161716
A = (5.1e+09, 's^-1'),
17171717
n = 0.97,
@@ -1749,7 +1749,7 @@
17491749

17501750
entry(
17511751
index = 705,
1752-
label = "R3H_DS;Cd_rad_out_C_singleH;Cs_H_out_H/NonDeC",
1752+
label = "R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC",
17531753
kinetics = ArrheniusEP(
17541754
A = (9.23e+09, 's^-1'),
17551755
n = 0.74,
@@ -1787,7 +1787,7 @@
17871787

17881788
entry(
17891789
index = 707,
1790-
label = "R3H_DS;Cd_rad_out_C_singleH;Cs_H_out_Cs2",
1790+
label = "R3H_DS;Cd_rad_out_singleH;Cs_H_out_Cs2",
17911791
kinetics = ArrheniusEP(
17921792
A = (6.04e+10, 's^-1'),
17931793
n = 0.59,
@@ -1825,7 +1825,7 @@
18251825

18261826
entry(
18271827
index = 709,
1828-
label = "R3H_DS;Cd_rad_out_C_singleNd;Cs_H_out_2H",
1828+
label = "R3H_DS;Cd_rad_out_singleNd;Cs_H_out_2H",
18291829
kinetics = ArrheniusEP(
18301830
A = (2.58e+09, 's^-1'),
18311831
n = 1.08,
@@ -1863,7 +1863,7 @@
18631863

18641864
entry(
18651865
index = 711,
1866-
label = "R3H_DS;Cd_rad_out_C_singleNd;Cs_H_out_H/NonDeC",
1866+
label = "R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC",
18671867
kinetics = ArrheniusEP(
18681868
A = (5.91e+09, 's^-1'),
18691869
n = 0.86,
@@ -1901,7 +1901,7 @@
19011901

19021902
entry(
19031903
index = 713,
1904-
label = "R3H_DS;Cd_rad_out_C_singleNd;Cs_H_out_Cs2",
1904+
label = "R3H_DS;Cd_rad_out_singleNd;Cs_H_out_Cs2",
19051905
kinetics = ArrheniusEP(
19061906
A = (8.05e+09, 's^-1'),
19071907
n = 0.86,
@@ -1939,7 +1939,7 @@
19391939

19401940
entry(
19411941
index = 715,
1942-
label = "R3H_SS;Cd_rad_out_C;Cs_H_out_2H",
1942+
label = "R3H_SS;Cd_rad_out;Cs_H_out_2H",
19431943
kinetics = ArrheniusEP(
19441944
A = (7.68e+08, 's^-1'),
19451945
n = 1.24,
@@ -1977,7 +1977,7 @@
19771977

19781978
entry(
19791979
index = 717,
1980-
label = "R3H_SS;Cd_rad_out_C;Cs_H_out_H/NonDeC",
1980+
label = "R3H_SS;Cd_rad_out;Cs_H_out_H/NonDeC",
19811981
kinetics = ArrheniusEP(
19821982
A = (1.66e+09, 's^-1'),
19831983
n = 0.99,
@@ -2015,7 +2015,7 @@
20152015

20162016
entry(
20172017
index = 719,
2018-
label = "R3H_SS;Cd_rad_out_C;Cs_H_out_Cs2",
2018+
label = "R3H_SS;Cd_rad_out;Cs_H_out_Cs2",
20192019
kinetics = ArrheniusEP(
20202020
A = (1.1e+10, 's^-1'),
20212021
n = 0.78,
@@ -4317,7 +4317,7 @@
43174317

43184318
entry(
43194319
index = 871,
4320-
label = "R4H_SDS;Cd_rad_out_C;Cs_H_out_2H",
4320+
label = "R4H_SDS;Cd_rad_out;Cs_H_out_2H",
43214321
kinetics = ArrheniusEP(
43224322
A = (1.11e+08, 's^-1'),
43234323
n = 1.1915,
@@ -4355,7 +4355,7 @@
43554355

43564356
entry(
43574357
index = 873,
4358-
label = "R5H_DSMS;Cd_rad_out_C_singleH;Cs_H_out_2H",
4358+
label = "R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_2H",
43594359
kinetics = ArrheniusEP(
43604360
A = (136000, 's^-1'),
43614361
n = 1.9199,
@@ -4393,7 +4393,7 @@
43934393

43944394
entry(
43954395
index = 875,
4396-
label = "R3H_DS;Cd_rad_out_C_singleDe;Cs_H_out_2H",
4396+
label = "R3H_DS;Cd_rad_out_singleDe;Cs_H_out_2H",
43974397
kinetics = ArrheniusEP(
43984398
A = (1.28371e+09, 's^-1'),
43994399
n = 1.0541,
@@ -5765,7 +5765,7 @@
57655765

57665766
entry(
57675767
index = 1058,
5768-
label = "R2H_D;Cd_rad_out_C_singleH;Cd_H_out_singleDe",
5768+
label = "R2H_D;Cd_rad_out_singleH;Cd_H_out_singleDe",
57695769
kinetics = ArrheniusEP(
57705770
A = (1.0E-10, 's^-1'),
57715771
n = 0,

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