Skip to content

Commit 884a1bb

Browse files
committed
Convert square brackets in groups to parentheses
We will now be using square brackets in comments describing kinetics, and thus banning them in group labels.
1 parent 981fcf0 commit 884a1bb

5 files changed

Lines changed: 9 additions & 9 deletions

File tree

input/kinetics/families/Korcek_step2/groups.py

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -7,7 +7,7 @@
77
88
"""
99

10-
template(reactants=["C1(R)(H)(O[OC3(OH)(R')]C2)"], products=["C1(R)(O)(C2)", "C3(OH)(O)(R')"], ownReverse=False)
10+
template(reactants=["C1(R)(H)(O(OC3(OH)(R'))C2)"], products=["C1(R)(O)(C2)", "C3(OH)(O)(R')"], ownReverse=False)
1111

1212
reverse = "none"
1313

@@ -22,7 +22,7 @@
2222

2323
entry(
2424
index = 1,
25-
label = "C1(R)(H)(O[OC3(OH)(R')]C2)",
25+
label = "C1(R)(H)(O(OC3(OH)(R'))C2)",
2626
group =
2727
"""
2828
1 *1 C u0 {2,S} {4,S} {7,S} {9,S}
@@ -43,7 +43,7 @@
4343

4444
tree(
4545
"""
46-
L1: C1(R)(H)(O[OC3(OH)(R')]C2)
46+
L1: C1(R)(H)(O(OC3(OH)(R'))C2)
4747
"""
4848
)
4949

input/kinetics/families/Korcek_step2/rules.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -8,7 +8,7 @@
88
"""
99
entry(
1010
index = 1,
11-
label = "C1(R)(H)(O[OC3(OH)(R')]C2)",
11+
label = "C1(R)(H)(O(OC3(OH)(R'))C2)",
1212
kinetics = ArrheniusEP(
1313
A = (3e+09, 's^-1'),
1414
n = 1.38,

input/kinetics/families/R_Addition_COm/groups.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -403,7 +403,7 @@
403403

404404
entry(
405405
index = 32,
406-
label = "CH[CH3]2",
406+
label = "CH(CH3)2",
407407
group =
408408
"""
409409
1 *2 C u1 {2,S} {3,S} {4,S}
@@ -741,7 +741,7 @@
741741
L4: C_rad/H2/O
742742
L3: C_sec_rad
743743
L4: C_rad/H/NonDeC
744-
L5: CH[CH3]2
744+
L5: CH(CH3)2
745745
L4: C_rad/H/NonDeO
746746
L5: C_rad/H/CsO
747747
L5: C_rad/H/O2

input/kinetics/families/R_Addition_COm/rules.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -426,7 +426,7 @@
426426

427427
entry(
428428
index = 427,
429-
label = "COm;CH[CH3]2",
429+
label = "COm;CH(CH3)2",
430430
kinetics = ArrheniusEP(
431431
A = (8.61e+07, 'cm^3/(mol*s)', '*|/', 3),
432432
n = 1.36,

input/kinetics/families/R_Addition_CSm/groups.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -403,7 +403,7 @@
403403

404404
entry(
405405
index = 32,
406-
label = "CH[CH3]2",
406+
label = "CH(CH3)2",
407407
group =
408408
"""
409409
1 *2 Cs u1 {2,S} {3,S} {4,S}
@@ -687,7 +687,7 @@
687687
L4: C_rad/H2/O
688688
L3: C_sec_rad
689689
L4: C_rad/H/NonDeC
690-
L5: CH[CH3]2
690+
L5: CH(CH3)2
691691
L4: C_rad/H/NonDeO
692692
L5: C_rad/H/CsO
693693
L5: C_rad/H/O2

0 commit comments

Comments
 (0)