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[ctml_writer] Add support for chemically activated reactions

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This commit is contained in:
Ray Speth 2013-07-06 21:44:05 +00:00
parent 77ccab92bd
commit da95339706
1 changed files with 80 additions and 31 deletions
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111
interfaces/python/ctml_writer.py
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@ -1219,6 +1219,12 @@ class reaction(object):
self.mdim += 1
self.ldim -= 3
nm = 'k0'
elif self._type == 'chemAct':
# set values for high-pressure rate coeff if this is a
# chemically activated reaction
self.mdim -= 1
self.ldim += 3
nm = 'kHigh'
rstr = ' '.join('%s:%s' % item for item in self._r.items())
pstr = ' '.join('%s:%s' % item for item in self._p.items())
@ -1282,10 +1288,44 @@ class three_body_reaction(reaction):
eff['default'] = repr(self._effm)
#---------------
class pdep_reaction(reaction):
""" Base class for falloff_reaction and chemically_activated_reaction """
def clean_up_reactants_products(self):
del self._r['(+']
del self._p['(+']
if 'M)' in self._r:
del self._r['M)']
del self._p['M)']
elif 'm)' in self._r:
del self._r['m)']
del self._p['m)']
else:
for r in list(self._r.keys()):
if r[-1] == ')' and r.find('(') < 0:
species = r[:-1]
if self._eff:
raise CTI_Error('(+ '+species+') and '+self._eff+' cannot both be specified')
self._eff = species+':1.0'
self._effm = 0.0
del self._r[r]
del self._p[r]
def build(self, p):
r = reaction.build(self, p)
if r == 0: return
kfnode = r.child('rateCoeff')
if self._eff and self._effm >= 0.0:
eff = kfnode.addChild('efficiencies',self._eff)
eff['default'] = repr(self._effm)
if self._falloff:
self._falloff.build(kfnode)
class falloff_reaction(reaction):
class falloff_reaction(pdep_reaction):
""" A gas-phase falloff reaction. """
def __init__(self, equation, kf0, kf,
efficiencies='', falloff=None, id='', options=[]):
@ -1324,40 +1364,49 @@ class falloff_reaction(reaction):
self._effm = 1.0
self._eff = efficiencies
# clean up reactant and product lists
del self._r['(+']
del self._p['(+']
if 'M)' in self._r:
del self._r['M)']
del self._p['M)']
elif 'm)' in self._r:
del self._r['m)']
del self._p['m)']
else:
for r in list(self._r.keys()):
if r[-1] == ')' and r.find('(') < 0:
species = r[:-1]
if self._eff:
raise CTI_Error('(+ '+species+') and '+self._eff+' cannot both be specified')
self._eff = species+':1.0'
self._effm = 0.0
del self._r[r]
del self._p[r]
self.clean_up_reactants_products()
def build(self, p):
r = reaction.build(self, p)
if r == 0: return
kfnode = r.child('rateCoeff')
class chemically_activated_reaction(pdep_reaction):
""" A gas-phase, chemically activated reaction. """
if self._eff and self._effm >= 0.0:
eff = kfnode.addChild('efficiencies',self._eff)
eff['default'] = repr(self._effm)
def __init__(self, equation, kLow, kHigh,
efficiencies='', falloff=None, id='', options=[]):
"""
:param equation:
A string specifying the chemical equation.
:param kLow:
The rate coefficient for the forward direction in the low-pressure
limit. If a sequence of three numbers is given, these will be
interpreted as [A, n,E] in the modified Arrhenius function.
:param kHigh:
The rate coefficient for the forward direction in the high-pressure
limit. If a sequence of three numbers is given, these will be
interpreted as [A, n,E] in the modified Arrhenius function.
:param efficiencies:
A string specifying the third-body collision efficiencies. The
efficiency for unspecified species is set to 1.0.
:param falloff:
An embedded entry specifying a falloff function. If omitted, a
unity falloff function (Lindemann form) will be used.
:param id:
An optional identification string. If omitted, it defaults to a
four-digit numeric string beginning with 0001 for the first
reaction in the file.
:param options:
Processing options, as described in :ref:`sec-phase-options`.
"""
reaction.__init__(self, equation, (kLow, kHigh), id, '', options)
self._type = 'chemAct'
# use a Lindemann falloff function by default
self._falloff = falloff
if self._falloff == None:
self._falloff = Lindemann()
if self._falloff:
self._falloff.build(kfnode)
self._effm = 1.0
self._eff = efficiencies
self.clean_up_reactants_products()
class pdep_arrhenius(reaction):
"""