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[ctml] Refactor 'stick' to be a class instead of a function

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This has no impact on the normal use case, but helps separate some properties
which are not relevant for bulk-phase reactions.
This commit is contained in:
Ray Speth 2015-04-27 15:48:52 -04:00
parent 4049bb4bb2
commit caf71b839c
1 changed files with 24 additions and 29 deletions
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53
interfaces/cython/cantera/ctml_writer.py
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@ -995,7 +995,6 @@ class Arrhenius(rate_expression):
b = 0.0,
E = 0.0,
coverage = [],
rate_type = '',
n = None):
"""
:param A:
@ -1012,8 +1011,6 @@ class Arrhenius(rate_expression):
parameters. For multiple coverage dependencies, a list of lists
containing the individual sets of coverage parameters. Only used for
surface and edge reactions.
:param rate_type:
:param n:
The temperature exponent. Dimensionless. Default: 0.0. Deprecated usage
provided for compatibility.
@ -1032,7 +1029,6 @@ class Arrhenius(rate_expression):
"b = XXX.")
self._c = [A, b, E]
self._type = rate_type
if coverage:
if isinstance(coverage[0], str):
@ -1046,33 +1042,19 @@ class Arrhenius(rate_expression):
self._cov = None
def build(self, p, units_factor = 1.0,
gas_species = [], name = '', rxn_phase = None):
a = p.addChild('Arrhenius')
if name: a['name'] = name
# check for sticking probability
if self._type:
a['type'] = self._type
if self._type == 'stick':
ngas = len(gas_species)
if ngas != 1:
raise CTI_Error("""
Sticking probabilities can only be used for reactions with one gas-phase
reactant, but this reaction has """+str(ngas)+': '+str(gas_species))
else:
a['species'] = gas_species[0]
units_factor = 1.0
def build(self, p, name='', a=None):
if a is None:
a = p.addChild('Arrhenius')
if name:
a['name'] = name
# if a pure number is entered for A, multiply by the conversion
# factor to SI and write it to CTML as a pure number. Otherwise,
# pass it as-is through to CTML with the unit string.
if isnum(self._c[0]):
addFloat(a,'A',self._c[0]*units_factor, fmt = '%14.6E')
addFloat(a,'A',self._c[0]*self.unit_factor, fmt = '%14.6E')
elif len(self._c[0]) == 2 and self._c[0][1] == '/site':
addFloat(a,'A',self._c[0][0]/rxn_phase._sitedens,
addFloat(a,'A',self._c[0][0]/self.rxn_phase._sitedens,
fmt = '%14.6E')
else:
addFloat(a,'A',self._c[0], fmt = '%14.6E')
@ -1094,9 +1076,19 @@ reactant, but this reaction has """+str(ngas)+': '+str(gas_species))
c.addChild('m', repr(cov[2]))
addFloat(c, 'e', cov[3], fmt = '%f', defunits = _ue)
def stick(A = 0.0, b = 0.0, E = 0.0, coverage = []):
return Arrhenius(A = A, b = b, E = E, coverage = coverage, rate_type = 'stick')
class stick(Arrhenius):
def build(self, p, name=''):
a = p.addChild('Arrhenius')
a['type'] = 'stick'
ngas = len(self.gas_species)
if ngas != 1:
raise CTI_Error("Sticking probabilities can only be used for "
"reactions with one gas-phase reactant, but this reaction has "
+ str(ngas) + ': ' + str(self.gas_species))
a['species'] = self.gas_species[0]
self.unit_factor = 1.0
Arrhenius.build(self, p, name, a)
def getPairs(s):
toks = s.split()
@ -1292,8 +1284,11 @@ class reaction(object):
k = kf
else:
k = Arrhenius(A = kf[0], b = kf[1], E = kf[2])
k.build(kfnode, self.unit_factor(), gas_species = self._igspecies,
name = nm, rxn_phase = self._rxnphase)
if isinstance(kf, stick):
kf.gas_species = self._igspecies
kf.rxn_phase = self._rxnphase
k.unit_factor = self.unit_factor()
k.build(kfnode, name=nm)
if self._type == 'falloff':
# set values for low-pressure rate coeff if falloff rxn