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Added support for specifying forward reaction orders in ck2cti.py

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This commit is contained in:
Ray Speth 2012-06-15 21:56:56 +00:00
parent 0da94ea0c2
commit 1a22835ad4
1 changed files with 15 additions and 36 deletions
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51
interfaces/python/ck2cti.py
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@ -221,21 +221,21 @@ class Reaction(object):
`products` :class:`list` The product species (as :class:`Species` objects)
`kinetics` :class:`KineticsModel` The kinetics model to use for the reaction
`reversible` ``bool`` ``True`` if the reaction is reversible, ``False`` if not
`thirdBody` ``bool`` ``True`` if the reaction if the reaction kinetics imply a third body, ``False`` if not
`duplicate` ``bool`` ``True`` if the reaction is known to be a duplicate, ``False`` if not
`fwdOrders` ``dict`` Reaction order (value) for each specified species (key)
=================== =========================== ============================
"""
def __init__(self, index=-1, reactants=None, products=None, kinetics=None,
reversible=True, thirdBody=False, duplicate=False):
reversible=True, duplicate=False, fwdOrders=None):
self.index = index
self.reactants = reactants
self.products = products
self.kinetics = kinetics
self.reversible = reversible
self.thirdBody = thirdBody
self.duplicate = duplicate
self.fwdOrders = fwdOrders if fwdOrders is not None else {}
def __str__(self):
"""
@ -253,39 +253,18 @@ class Reaction(object):
kinstr = self.kinetics.to_cti(reactantstr, arrow, productstr, indent)
k_indent = ' ' * (kinstr.find('(') + 1)
if self.duplicate:
k_indent = ' ' * (kinstr.find('(') + 1)
kinstr = kinstr[:-1] + ",\n{0}options='duplicate')".format(k_indent)
if self.fwdOrders:
order = ' '.join('{0}:{1}'.format(k,v)
for (k,v) in self.fwdOrders.items())
kinstr = kinstr[:-1] + ",\n{0}order='{1}')".format(k_indent, order)
return kinstr
if self.thirdBody:
reactantstr += ' + M'
productstr += ' + M'
ctiReactionClass = 'three_body_reaction'
elif isinstance(self.kinetics, (Lindemann, Troe, Chebyshev)):
reactantstr += ' (+ M)'
productstr += ' (+ M)'
ctiReactionClass = 'falloff_reaction'
else:
ctiReactionClass = 'reaction'
prefix = ' '*(indent+len(self.rxnClass+1))
reactionstr = reactantstr + arrow + productstr
if isinstance(self.kinetics, (Arrhenius, ThirdBody)):
Arates = ' [{0.A}, {0.n}, {0.Ea}]'.format(self.kinetics)
else:
Arates = ''
lines = ['{0}({1!r}{2},'.format(ctiReactionClass, reactionstr, Arates)]
if self.thirdBody:
lines.append(prefix + 'efficiencies=')
lines[-1] = lines[-1][:-1] + ')'
return '\n'.join(lines)
################################################################################
class KineticsModel(object):
@ -1002,7 +981,6 @@ def readKineticsEntry(entry, speciesDict, energyUnits, moleculeUnits):
pdepArrhenius = None
efficiencies = {}
chebyshevCoeffs = []
explicitReverseRate = False
# Note that the subsequent lines could be in any order
for line in lines[1:]:
@ -1023,7 +1001,6 @@ def readKineticsEntry(entry, speciesDict, energyUnits, moleculeUnits):
elif 'rev' in line.lower():
reaction.reversible = False
explicitReverseRate = True
# Create a reaction proceeding in the opposite direction
revReaction = Reaction(reactants=reaction.products,
@ -1037,6 +1014,10 @@ def readKineticsEntry(entry, speciesDict, energyUnits, moleculeUnits):
T0 = (1,"K"),
)
elif 'ford' in line.lower():
tokens = tokens[1].split()
reaction.fwdOrders[tokens[0].strip()] = tokens[1].strip()
elif 'TROE' in line or 'troe' in line:
# Troe falloff parameters
tokens = tokens[1].split()
@ -1149,10 +1130,8 @@ def readKineticsEntry(entry, speciesDict, energyUnits, moleculeUnits):
elif thirdBody:
reaction.kinetics = ThirdBody(arrheniusHigh=arrheniusHigh)
reaction.kinetics.efficiencies = efficiencies
elif reaction.duplicate or explicitReverseRate:
reaction.kinetics = arrheniusHigh
else:
raise InputParseError('Unable to determine pressure-dependent kinetics for reaction {0}.'.format(reaction))
reaction.kinetics = arrheniusHigh
return reaction, revReaction