Skip to content

Commit 4f77499

Browse files
committed
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
1 parent 2a82993 commit 4f77499

File tree

1 file changed

+0
-96
lines changed
  • input/kinetics/families/Birad_recombination

1 file changed

+0
-96
lines changed

input/kinetics/families/Birad_recombination/groups.py

Lines changed: 0 additions & 96 deletions
Original file line numberDiff line numberDiff line change
@@ -451,50 +451,6 @@
451451
kinetics = None,
452452
)
453453

454-
entry(
455-
index = 84,
456-
label = "Cd_rad_out",
457-
group =
458-
"""
459-
1 *1 Cdd 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 Cdd 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 Cdd 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 Cdd 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 Cdd u1 {2,D}
772-
2 [C,O,S] u0 {1,D}
773-
""",
774-
kinetics = None,
775-
)
776-
777-
entry(
778-
index = 58,
779-
label = "Cdpri_rad_out_C",
780-
group =
781-
"""
782-
1 *2 Cdd u1 {2,D}
783-
2 C u0 {1,D}
784-
""",
785-
kinetics = None,
786-
)
787-
788-
entry(
789-
index = 59,
790-
label = "Cdpri_rad_out_O",
791-
group =
792-
"""
793-
1 *2 Cdd 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 Cdd 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",
@@ -1088,10 +1000,6 @@
10881000
L1: Y_rad_out
10891001
L2: O_rad
10901002
L2: S_rad
1091-
L2: Cd_rad_out
1092-
L3: Cd_rad_out_O
1093-
L3: Cd_rad_out_S
1094-
L3: Cd_rad_out_C
10951003
L2: Cdsingle_rad_out
10961004
L3: CdsingleDe_rad_out
10971005
L3: CdsingleND_rad_out
@@ -1120,10 +1028,6 @@
11201028
L3: CdsinglepriH_rad_out
11211029
L3: CdsinglepriND_rad_out
11221030
L3: CdsinglepriDe_rad_out
1123-
L2: Cdpri_rad_out
1124-
L3: Cdpri_rad_out_O
1125-
L3: Cdpri_rad_out_S
1126-
L3: Cdpri_rad_out_C
11271031
L2: Cpri_rad_out_single
11281032
L3: Cpri_rad_out_noH
11291033
L4: Cpri_rad_out_NonDe

0 commit comments

Comments
 (0)