From 62e00088a37797e68860239123ca1fe6bff5ab6a Mon Sep 17 00:00:00 2001 From: ssun30 Date: Thu, 2 Mar 2023 16:11:15 -0500 Subject: [PATCH] Added missing entries for Val3 atomtype. --- rmgpy/molecule/atomtype.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/rmgpy/molecule/atomtype.py b/rmgpy/molecule/atomtype.py index 108d832370a..47d932ad9c8 100644 --- 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'])