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mjohnson541nyee
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Birad_recombination accessibility
-reordering of trees to pass accessibility, -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
1 parent d8d2841 commit b69d1a9

1 file changed

Lines changed: 16 additions & 112 deletions

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  • input/kinetics/families/Birad_recombination

input/kinetics/families/Birad_recombination/groups.py

Lines changed: 16 additions & 112 deletions
Original file line numberDiff line numberDiff line change
@@ -432,7 +432,7 @@
432432
)
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434434
entry(
435-
index = 28,
435+
index = 82,
436436
label = "O_rad",
437437
group =
438438
"""
@@ -442,7 +442,7 @@
442442
)
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444444
entry(
445-
index = 29,
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index = 83,
446446
label = "S_rad",
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group =
448448
"""
@@ -451,50 +451,6 @@
451451
kinetics = None,
452452
)
453453

454-
entry(
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index = 30,
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label = "Cd_rad_out",
457-
group =
458-
"""
459-
1 *1 C u1 {2,D}
460-
2 [C,O,S] u0 {1,D}
461-
""",
462-
kinetics = None,
463-
)
464-
465-
entry(
466-
index = 31,
467-
label = "Cd_rad_out_C",
468-
group =
469-
"""
470-
1 *1 C u1 {2,D}
471-
2 C u0 {1,D}
472-
""",
473-
kinetics = None,
474-
)
475-
476-
entry(
477-
index = 32,
478-
label = "Cd_rad_out_O",
479-
group =
480-
"""
481-
1 *1 C u1 {2,D}
482-
2 O u0 {1,D}
483-
""",
484-
kinetics = None,
485-
)
486-
487-
entry(
488-
index = 33,
489-
label = "Cd_rad_out_S",
490-
group =
491-
"""
492-
1 *1 C u1 {2,D}
493-
2 S u0 {1,D}
494-
""",
495-
kinetics = None,
496-
)
497-
498454
entry(
499455
index = 34,
500456
label = "Cdsingle_rad_out",
@@ -763,50 +719,6 @@
763719
kinetics = None,
764720
)
765721

766-
entry(
767-
index = 57,
768-
label = "Cdpri_rad_out",
769-
group =
770-
"""
771-
1 *2 C u1 {2,D}
772-
2 [C,O,S] u0 {1,D}
773-
""",
774-
kinetics = None,
775-
)
776-
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entry(
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index = 58,
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label = "Cdpri_rad_out_C",
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group =
781-
"""
782-
1 *2 C u1 {2,D}
783-
2 C u0 {1,D}
784-
""",
785-
kinetics = None,
786-
)
787-
788-
entry(
789-
index = 59,
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label = "Cdpri_rad_out_O",
791-
group =
792-
"""
793-
1 *2 C u1 {2,D}
794-
2 O u0 {1,D}
795-
""",
796-
kinetics = None,
797-
)
798-
799-
entry(
800-
index = 60,
801-
label = "Cdpri_rad_out_S",
802-
group =
803-
"""
804-
1 *2 C u1 {2,D}
805-
2 S u0 {1,D}
806-
""",
807-
kinetics = None,
808-
)
809-
810722
entry(
811723
index = 61,
812724
label = "Cdsinglepri_rad_out",
@@ -1088,21 +1000,11 @@
10881000
L1: Y_rad_out
10891001
L2: O_rad
10901002
L2: S_rad
1091-
L2: Cd_rad_out
1092-
L3: Cd_rad_out_C
1093-
L3: Cd_rad_out_O
1094-
L3: Cd_rad_out_S
10951003
L2: Cdsingle_rad_out
1096-
L3: CdsingleH_rad_out
1097-
L3: CdsingleND_rad_out
10981004
L3: CdsingleDe_rad_out
1005+
L3: CdsingleND_rad_out
1006+
L3: CdsingleH_rad_out
10991007
L2: C_rad_out_single
1100-
L3: C_rad_out_2H
1101-
L3: C_rad_out_1H
1102-
L4: C_rad_out_H/NonDeC
1103-
L4: C_rad_out_H/NonDeO
1104-
L4: C_rad_out_H/NonDeS
1105-
L4: C_rad_out_H/OneDe
11061008
L3: C_rad_out_noH
11071009
L4: C_rad_out_NonDe
11081010
L5: C_rad_out_Cs2
@@ -1113,24 +1015,20 @@
11131015
L5: C_rad_out_OneDe/O
11141016
L5: C_rad_out_OneDe/S
11151017
L4: C_rad_out_TwoDe
1018+
L3: C_rad_out_1H
1019+
L4: C_rad_out_H/NonDeC
1020+
L4: C_rad_out_H/NonDeO
1021+
L4: C_rad_out_H/NonDeS
1022+
L4: C_rad_out_H/OneDe
1023+
L3: C_rad_out_2H
11161024
L1: Ypri_rad_out
11171025
L2: Opri_rad
11181026
L2: Spri_rad
1119-
L2: Cdpri_rad_out
1120-
L3: Cdpri_rad_out_C
1121-
L3: Cdpri_rad_out_O
1122-
L3: Cdpri_rad_out_S
11231027
L2: Cdsinglepri_rad_out
11241028
L3: CdsinglepriH_rad_out
11251029
L3: CdsinglepriND_rad_out
11261030
L3: CdsinglepriDe_rad_out
11271031
L2: Cpri_rad_out_single
1128-
L3: Cpri_rad_out_2H
1129-
L3: Cpri_rad_out_1H
1130-
L4: Cpri_rad_out_H/NonDeC
1131-
L4: Cpri_rad_out_H/NonDeO
1132-
L4: Cpri_rad_out_H/NonDeS
1133-
L4: Cpri_rad_out_H/OneDe
11341032
L3: Cpri_rad_out_noH
11351033
L4: Cpri_rad_out_NonDe
11361034
L5: Cpri_rad_out_Cs2
@@ -1141,6 +1039,12 @@
11411039
L5: Cpri_rad_out_OneDe/O
11421040
L5: Cpri_rad_out_OneDe/S
11431041
L4: Cpri_rad_out_TwoDe
1042+
L3: Cpri_rad_out_1H
1043+
L4: Cpri_rad_out_H/NonDeC
1044+
L4: Cpri_rad_out_H/NonDeO
1045+
L4: Cpri_rad_out_H/NonDeS
1046+
L4: Cpri_rad_out_H/OneDe
1047+
L3: Cpri_rad_out_2H
11441048
"""
11451049
)
11461050

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