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Added support for explicit reverse rate constants to ck2cti.py

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This commit is contained in:
Ray Speth 2012-06-15 21:56:53 +00:00
parent 1a60d55135
commit 0da94ea0c2
1 changed files with 23 additions and 8 deletions
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31
interfaces/python/ck2cti.py
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@ -910,6 +910,7 @@ def readKineticsEntry(entry, speciesDict, energyUnits, moleculeUnits):
n = float(tokens[-2]) n = float(tokens[-2])
Ea = float(tokens[-1]) Ea = float(tokens[-1])
reaction = ''.join(tokens[:-3]) reaction = ''.join(tokens[:-3])
revReaction = None
thirdBody = False thirdBody = False
# Split the reaction equation into reactants and products # Split the reaction equation into reactants and products
@ -1001,10 +1002,10 @@ def readKineticsEntry(entry, speciesDict, energyUnits, moleculeUnits):
pdepArrhenius = None pdepArrhenius = None
efficiencies = {} efficiencies = {}
chebyshevCoeffs = [] chebyshevCoeffs = []
explicitReverseRate = False
# Note that the subsequent lines could be in any order # Note that the subsequent lines could be in any order
for line in lines[1:]: for line in lines[1:]:
tokens = line.split('/') tokens = line.split('/')
if 'DUP' in line or 'dup' in line: if 'DUP' in line or 'dup' in line:
# Duplicate reaction # Duplicate reaction
@ -1020,6 +1021,22 @@ def readKineticsEntry(entry, speciesDict, energyUnits, moleculeUnits):
T0 = (1,"K"), T0 = (1,"K"),
) )
elif 'rev' in line.lower():
reaction.reversible = False
explicitReverseRate = True
# Create a reaction proceeding in the opposite direction
revReaction = Reaction(reactants=reaction.products,
products=reaction.reactants,
reversible=False)
tokens = tokens[1].split()
revReaction.kinetics = Arrhenius(
A = (float(tokens[0].strip()),klow_units),
n = float(tokens[1].strip()),
Ea = (float(tokens[2].strip()),"kcal/mol"),
T0 = (1,"K"),
)
elif 'TROE' in line or 'troe' in line: elif 'TROE' in line or 'troe' in line:
# Troe falloff parameters # Troe falloff parameters
tokens = tokens[1].split() tokens = tokens[1].split()
@ -1132,12 +1149,12 @@ def readKineticsEntry(entry, speciesDict, energyUnits, moleculeUnits):
elif thirdBody: elif thirdBody:
reaction.kinetics = ThirdBody(arrheniusHigh=arrheniusHigh) reaction.kinetics = ThirdBody(arrheniusHigh=arrheniusHigh)
reaction.kinetics.efficiencies = efficiencies reaction.kinetics.efficiencies = efficiencies
elif reaction.duplicate: elif reaction.duplicate or explicitReverseRate:
reaction.kinetics = arrheniusHigh reaction.kinetics = arrheniusHigh
else: else:
raise InputParseError('Unable to determine pressure-dependent kinetics for reaction {0}.'.format(reaction)) raise InputParseError('Unable to determine pressure-dependent kinetics for reaction {0}.'.format(reaction))
return reaction return reaction, revReaction
################################################################################ ################################################################################
@ -1239,10 +1256,6 @@ def loadChemkinFile(path, speciesList=None):
line, comment = removeCommentFromLine(line) line, comment = removeCommentFromLine(line)
line = line.strip(); comment = comment.strip() line = line.strip(); comment = comment.strip()
if 'rev' in line or 'REV' in line:
# can no longer name reactants rev...
line = f.readline()
if '=' in line and not lineStartsWithComment: if '=' in line and not lineStartsWithComment:
# Finish previous record # Finish previous record
kineticsList.append(kinetics) kineticsList.append(kinetics)
@ -1282,8 +1295,10 @@ def loadChemkinFile(path, speciesList=None):
commentsList = ['' for kinetics in kineticsList] commentsList = ['' for kinetics in kineticsList]
for kinetics, comments in zip(kineticsList, commentsList): for kinetics, comments in zip(kineticsList, commentsList):
reaction = readKineticsEntry(kinetics, speciesDict, energyUnits, moleculeUnits) reaction,revReaction = readKineticsEntry(kinetics, speciesDict, energyUnits, moleculeUnits)
reactionList.append(reaction) reactionList.append(reaction)
if revReaction is not None:
reactionList.append(revReaction)
elif 'TRAN' in line: elif 'TRAN' in line:
line = f.readline() line = f.readline()