Added missing entries for Val3 atomtype.

ReactionMechanismGenerator · Sep 5, 2023 · 62e0008 · 62e0008
1 parent 5a807dc
commit 62e0008
Showing 1 changed file with 4 additions and 3 deletions.
diff --git a/rmgpy/molecule/atomtype.py b/rmgpy/molecule/atomtype.py
@@ -257,7 +257,7 @@ def get_features(self):
     'H',
     'R!H',
     'R!H!Val7',
-    'Val4','Val5','Val6','Val7',
+    'Val3','Val4','Val5','Val6','Val7',
     'He','Ne','Ar',
     'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ctc','Ct','Cb','Cbf','Cq','C2s','C2sc','C2d','C2dc','C2tc',
     'N','N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5tc','N5b','N5bd',
@@ -272,7 +272,7 @@ def get_features(self):
     'B','Bs','Bd', 'Bt','BO','Bb','Bbf'])
 
 ATOMTYPES['R!H']  = AtomType(label='R!H', generic=['R'], specific=[
-    'Val4','Val5','Val6','Val7',
+    'Val3','Val4','Val5','Val6','Val7',
     'He','Ne','Ar',
     'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ctc','Ct','Cb','Cbf','Cq','C2s','C2sc','C2d','C2dc','C2tc',
     'N','N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5tc','N5b','N5bd',
@@ -287,7 +287,7 @@ def get_features(self):
     'B','Bs','Bd', 'Bt','BO','Bb','Bbf'])
 
 ATOMTYPES['R!H!Val7']  = AtomType(label='R!H!Val7', generic=['R'], specific=[
-    'Val4','Val5','Val6',
+    'Val3','Val4','Val5','Val6',
     'He','Ne','Ar',
     'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ctc','Ct','Cb','Cbf','Cq','C2s','C2sc','C2d','C2dc','C2tc',
     'N','N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5tc','N5b','N5bd',
@@ -664,6 +664,7 @@ def get_features(self):
 ATOMTYPES['R'].set_actions(increment_bond=['R'], decrement_bond=['R'], form_bond=['R'], break_bond=['R'], increment_radical=['R'], decrement_radical=['R'], increment_lone_pair=['R'], decrement_lone_pair=['R'])
 ATOMTYPES['R!H'].set_actions(increment_bond=['R!H'], decrement_bond=['R!H'], form_bond=['R!H'], break_bond=['R!H'], increment_radical=['R!H'], decrement_radical=['R!H'], increment_lone_pair=['R!H'], decrement_lone_pair=['R!H'])
 ATOMTYPES['R!H!Val7'].set_actions(increment_bond=['R!H!Val7'], decrement_bond=['R!H!Val7'], form_bond=['R!H!Val7'], break_bond=['R!H!Val7'], increment_radical=['R!H!Val7'], decrement_radical=['R!H!Val7'], increment_lone_pair=['R!H!Val7'], decrement_lone_pair=['R!H!Val7'])
+ATOMTYPES['Val3'].set_actions(increment_bond=['Val3'], decrement_bond=['Val3'], form_bond=['Val3'], break_bond=['Val3'], increment_radical=['Val3'], decrement_radical=['Val3'], increment_lone_pair=['Val3'], decrement_lone_pair=['Val3'])
 ATOMTYPES['Val4'].set_actions(increment_bond=['Val4'], decrement_bond=['Val4'], form_bond=['Val4'], break_bond=['Val4'], increment_radical=['Val4'], decrement_radical=['Val4'], increment_lone_pair=['Val4'], decrement_lone_pair=['Val4'])
 ATOMTYPES['Val5'].set_actions(increment_bond=['Val5'], decrement_bond=['Val5'], form_bond=['Val5'], break_bond=['Val5'], increment_radical=['Val5'], decrement_radical=['Val5'], increment_lone_pair=['Val5'], decrement_lone_pair=['Val5'])
 ATOMTYPES['Val6'].set_actions(increment_bond=['Val6'], decrement_bond=['Val6'], form_bond=['Val6'], break_bond=['Val6'], increment_radical=['Val6'], decrement_radical=['Val6'], increment_lone_pair=['Val6'], decrement_lone_pair=['Val6'])