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fixup! enable use of non-surface charge transfer families
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I presume this method was reintroduced by mistake during a rebase.
It was removed in f695b05
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rwest authored and ssun30 committed Nov 24, 2024
1 parent 3688144 commit 53059fe
Showing 1 changed file with 0 additions and 24 deletions.
24 changes: 0 additions & 24 deletions rmgpy/data/kinetics/family.py
Original file line number Diff line number Diff line change
Expand Up @@ -2636,30 +2636,6 @@ def get_kinetics(self, reaction, template_labels, degeneracy=1, estimator='', re

return kinetics_list

def estimate_kinetics_using_group_additivity(self, template, degeneracy=1):
"""
Determine the appropriate kinetics for a reaction with the given
`template` using group additivity.
Returns just the kinetics, or None.
"""
warnings.warn("Group additivity is no longer supported and may be"
" removed in version 2.3.", DeprecationWarning)
# Start with the generic kinetics of the top-level nodes
kinetics = None
root = self.get_root_template()
kinetics = self.get_kinetics_for_template(root)

if kinetics is None:
# raise UndeterminableKineticsError('Cannot determine group additivity kinetics estimate for '
# 'template "{0}".'.format(','.join([e.label for e in template])))
return None
else:
kinetics = kinetics[0]

# Now add in more specific corrections if possible
return self.groups.estimate_kinetics_using_group_additivity(template, kinetics, degeneracy)

def estimate_kinetics_using_rate_rules(self, template, degeneracy=1):
"""
Determine the appropriate kinetics for a reaction with the given
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