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[ck2cti] Consider explicit third bodies in duplicate reaction check

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Reactions with the same reactants and products but different named
third bodies are not considered duplicates and do not need to be marked
as such.

Normal third body reactions (with 'M' as the third body) are considered
duplicates of reactions with specific third bodies if the efficiency
for the specific third body is not zero.
This commit is contained in:
Ray Speth 2013-06-21 20:57:49 +00:00
parent ca3057ce08
commit 39079b93d1
1 changed files with 13 additions and 7 deletions
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20
interfaces/python/ck2cti.py
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@ -312,6 +312,7 @@ class KineticsModel(object):
self.Pmax = Pmax
self.comment = comment
self.parser = parser
self.efficiencies = {}
def isPressureDependent(self):
"""
@ -326,11 +327,8 @@ class KineticsModel(object):
raise InputParseError('to_cti is not implemented for objects of class {0}'.format(self.__class__.__name__))
def efficiencyString(self):
if hasattr(self, 'efficiencies'):
return ' '.join('{0}:{1}'.format(mol, eff)
for mol,eff in self.efficiencies.items())
else:
return ''
return ' '.join('{0}:{1}'.format(mol, eff)
for mol,eff in self.efficiencies.items())
class KineticsData(KineticsModel):
@ -1539,12 +1537,20 @@ class Parser(object):
possible_duplicates = defaultdict(list)
for r in self.reactions:
k = tuple(r.reactants), tuple(r.products), r.kinetics.isPressureDependent()
k = (tuple(r.reactants), tuple(r.products), r.kinetics.isPressureDependent())
possible_duplicates[k].append(r)
for reactions in possible_duplicates.values():
for r1,r2 in itertools.combinations(reactions, 2):
if not r1.duplicate or not r2.duplicate:
if r1.duplicate and r2.duplicate:
pass # marked duplicate reaction
elif r1.thirdBody.upper() == 'M' and r1.kinetics.efficiencies.get(r2.thirdBody) == 0:
pass # explicit zero efficiency
elif r2.thirdBody.upper() == 'M' and r2.kinetics.efficiencies.get(r1.thirdBody) == 0:
pass # explicit zero efficiency
elif r1.thirdBody != r2.thirdBody:
pass # distinct third bodies
else:
raise InputParseError(message.format(r1, r1.line_number, r2.line_number))
def parseTransportData(self, lines):