From 564592394c0c8b5ee096feec11f9b498bd659109 Mon Sep 17 00:00:00 2001 From: ssun30 Date: Fri, 29 Mar 2024 12:31:56 -0400 Subject: [PATCH] Added increment_charge and decrement_charge to Rx and Rx!H atom types --- rmgpy/molecule/atomtype.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rmgpy/molecule/atomtype.py b/rmgpy/molecule/atomtype.py index 6b7a99256d9..960648c6ee5 100644 --- a/rmgpy/molecule/atomtype.py +++ b/rmgpy/molecule/atomtype.py @@ -698,8 +698,8 @@ def get_features(self): single=[0,1], all_double=[0], r_double=[], o_double=[], s_double=[], triple=[0], quadruple=[0], benzene=[0], lone_pairs=[3], charge=[0]) # examples for F1s: HF, [F], FO, CH3F, F2 -ATOMTYPES['Rx'].set_actions(increment_bond=['Rx'], decrement_bond=['Rx'], form_bond=['Rx'], break_bond=['Rx'], increment_radical=['Rx'], decrement_radical=['Rx'], increment_lone_pair=['Rx'], decrement_lone_pair=['Rx']) -ATOMTYPES['Rx!H'].set_actions(increment_bond=['Rx!H'], decrement_bond=['Rx!H'], form_bond=['Rx!H'], break_bond=['Rx!H'], increment_radical=['Rx!H'], decrement_radical=['Rx!H'], increment_lone_pair=['Rx!H'], decrement_lone_pair=['Rx!H']) +ATOMTYPES['Rx'].set_actions(increment_bond=['Rx'], decrement_bond=['Rx'], form_bond=['Rx'], break_bond=['Rx'], increment_radical=['Rx'], decrement_radical=['Rx'], increment_lone_pair=['Rx'], decrement_lone_pair=['Rx'], increment_charge=['Rx'], decrement_charge=['Rx']) +ATOMTYPES['Rx!H'].set_actions(increment_bond=['Rx!H'], decrement_bond=['Rx!H'], form_bond=['Rx!H'], break_bond=['Rx!H'], increment_radical=['Rx!H'], decrement_radical=['Rx!H'], increment_lone_pair=['Rx!H'], decrement_lone_pair=['Rx!H'], increment_charge=['Rx!H'], decrement_charge=['Rx!H']) ATOMTYPES['e'].set_actions(increment_bond=[], decrement_bond=[], form_bond=[], break_bond=[], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=[], increment_charge=[], decrement_charge=[])