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Moved four groups to fix sibling child/parent in statmech
In addition to moving them, I changed the atomTypes on a few to make them more explicit.
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input/statmech/groups/groups.py

Lines changed: 9 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -618,7 +618,7 @@
618618
group =
619619
"""
620620
1 * N u0 {2,S} {5,S} {6,S}
621-
2 C u0 {1,S} {3,S} {4,D}
621+
2 CO u0 {1,S} {3,S} {4,D}
622622
3 C u0 {2,S}
623623
4 O u0 {2,D}
624624
5 H u0 {1,S}
@@ -660,7 +660,7 @@
660660
group =
661661
"""
662662
1 * N u0 {2,S} {5,S} {6,S}
663-
2 C u0 {1,S} {3,S} {4,D}
663+
2 CO u0 {1,S} {3,S} {4,D}
664664
3 C u0 {2,S}
665665
4 O u0 {2,D}
666666
5 C u0 {1,S}
@@ -694,7 +694,7 @@
694694
group =
695695
"""
696696
1 * N u0 {2,S} {5,S} {6,S}
697-
2 C u0 {1,S} {3,S} {4,D}
697+
2 CO u0 {1,S} {3,S} {4,D}
698698
3 C u0 {2,S}
699699
4 O u0 {2,D}
700700
5 C u0 {1,S}
@@ -729,10 +729,10 @@
729729
"""
730730
1 * N u0 {2,S} {3,S} {6,S}
731731
2 H u0 {1,S}
732-
3 C u0 {1,S} {4,D} {5,S}
732+
3 CO u0 {1,S} {4,D} {5,S}
733733
4 O u0 {3,D}
734734
5 R u0 {3,S}
735-
6 C u0 {1,S} {7,D} {8,S}
735+
6 CO u0 {1,S} {7,D} {8,S}
736736
7 O u0 {6,D}
737737
8 R u0 {6,S}
738738
""",
@@ -1369,13 +1369,13 @@
13691369
L4: COOC
13701370
L4: Peroxy
13711371
L3: N_R0
1372-
L4: Amide_pri
1373-
L4: Amide_sec
1374-
L4: Amide_ter
1375-
L4: Imide
13761372
L4: Amine_pri
1373+
L5: Amide_pri
13771374
L4: Amine_sec
1375+
L5: Amide_sec
1376+
L5: Imide
13781377
L4: Amine_ter
1378+
L5: Amide_ter
13791379
L4: Nitrile
13801380
L4: Nitroso
13811381
L5: Nitrites

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