changed handling of reaction pre-exponential units to write converted value to CTML, rather than pass original value with a units string
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Dave Goodwin
parent
ef8f30c7f7
commit
d78dff3f1e
1 changed files with 102 additions and 28 deletions
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@ -13,6 +13,17 @@
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"""
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##########################################
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#
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# $Author$
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# $Revision$
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# $Date$
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# $Log$
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# Revision 1.14 2003-08-16 20:17:21 dggoodwin
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# changed handling of reaction pre-exponential units to write converted value to CTML, rather than pass original value with a units string
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#
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#
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###########################################
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from Cantera import CanteraError
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from Cantera import GasConstant
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from Cantera.XML import XML_Node
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@ -36,6 +47,10 @@ _umass = 'kg'
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_utime = 's'
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_ue = 'J/kmol'
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_length = {'cm':0.01, 'm':1.0, 'mm':0.001}
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_moles = {'kmol':1.0, 'mol':0.001, 'molec':1.0/6.023e26}
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_time = {'s':1.0, 'min':60.0, 'hr':3600.0}
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# default std state pressure
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_pref = 1.0e5 # 1 bar
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@ -183,16 +198,6 @@ def getAtomicComp(atoms):
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d[b[0]] = int(b[1])
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return d
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def getEfficiencies(e):
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if type(e) == types.DictType: return e
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a = atoms.replace(',',' ')
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toks = a.split()
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d = {}
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for t in toks:
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b = t.split(':')
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d[b[0]] = int(b[1])
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return d
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def getReactionSpecies(s):
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toks = s.replace(' + ',' ').split()
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d = {}
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@ -398,10 +403,19 @@ class Arrhenius(writer):
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def __init__(self,
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A = 0.0,
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n = 0.0,
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E = 0.0):
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E = 0.0,
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coverage = []):
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self._c = [A, n, E]
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if coverage:
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if type(coverage[0] == types.StringType):
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self._cov = [coverage]
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else:
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self._cov = coverage
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else:
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self._cov = None
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def build(self, p, units = '', gas_species = [], name = ''):
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def build(self, p, units_factor = 1.0, gas_species = [], name = ''):
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if self._c[0] < 0.0:
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e = _handle_error['negative_A']
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if e == 'skip': return
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@ -414,23 +428,44 @@ class Arrhenius(writer):
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a = p.addChild('Arrhenius')
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if name: a['name'] = name
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if isnum(self._c[0]):
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addFloat(a,'A', (self._c[0], units), fmt = '%14.6E')
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else:
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addFloat(a,'A',self._c[0], fmt = '%14.6E')
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addFloat(a,'A',self._c[0]*units_factor, fmt = '%14.6E')
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## if isnum(self._c[0]):
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## addFloat(a,'A', (self._c[0], units), fmt = '%14.6E')
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## else:
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## addFloat(a,'A',self._c[0], fmt = '%14.6E')
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a.addChild('b',`self._c[1]`)
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if isnum(self._c[2]):
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addFloat(a,'E',(self._c[2],_ue), fmt = '%f')
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else:
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addFloat(a,'E',self._c[2], fmt = '%f')
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if self._cov:
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for cov in self._cov:
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c = a.addChild('coverage')
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c['species'] = cov[0]
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addFloat(c, 'a', cov[1], fmt = '%f')
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c.addChild('m', `cov[2]`)
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if isnum(cov[3]):
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addFloat(c, 'e',(cov[3],_ue), fmt = '%f')
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else:
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addFloat(c, 'e', cov[3], fmt = '%f')
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class stick(writer):
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def __init__(self,
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A = 0.0,
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n = 0.0,
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E = 0.0):
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E = 0.0,
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coverage = []):
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self._c = [A, n, E]
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if coverage:
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if type(coverage[0] == types.StringType):
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self._cov = [coverage]
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else:
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self._cov = coverage
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else:
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self._cov = None
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self._sp = species
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def build(self, p, units = '', gas_species = [], name = ''):
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@ -446,18 +481,40 @@ class stick(writer):
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addFloat(a,'E',(self._c[2],_ue), fmt = '%f')
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else:
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addFloat(a,'E',self._c[2], fmt = '%f')
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if self._cov:
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for cov in self._cov:
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c = a.addChild('coverage')
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c['species'] = cov[0]
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addFloat(c, 'a', cov[1], fmt = '%f')
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c.addChild('m', `cov[2]`)
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if isnum(cov[3]):
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addFloat(c, 'e',(cov[3],_ue), fmt = '%f')
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else:
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addFloat(c, 'e', cov[3], fmt = '%f')
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def getPairs(s):
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toks = s.split()
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m = {}
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for t in toks:
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key, val = t.split(':')
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m[key] = float(val)
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return m
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class reaction(writer):
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def __init__(self,
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equation = '',
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kf = None,
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id = '',
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order = '',
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options = []
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):
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self._id = id
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self._e = equation
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self._order = order
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if type(options) == types.StringType:
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self._options = [options]
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else:
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@ -474,6 +531,16 @@ class reaction(writer):
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break
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self._r = getReactionSpecies(r)
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self._p = getReactionSpecies(p)
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self._rxnorder = self._r
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if self._order:
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ord = getPairs(self._order)
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for o in ord.keys():
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if self._rxnorder.has_key(o):
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self._rxnorder[o] = ord[o]
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else:
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raise CanteraError("order specified for non-reactant: "+o)
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self._kf = kf
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self._igspecies = []
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self._type = ''
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@ -498,10 +565,9 @@ class reaction(writer):
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mdim = 0
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ldim = 0
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str = ''
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for s in self._r.keys():
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ns = self._r[s]
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ns = self._rxnorder[s]
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nm = -999
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nl = -999
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@ -536,6 +602,9 @@ class reaction(writer):
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ee = self._e.replace('<','[')
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ee = ee.replace('>',']')
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r.addChild('equation',ee)
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if self._order:
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r.addChild('order',self._order)
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# adjust the moles and length powers based on the dimensions of
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@ -568,17 +637,20 @@ class reaction(writer):
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ldim -= 3
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for kf in self._kf:
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unit_fctr = (math.pow(_length[_ulen], -ldim) *
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math.pow(_moles[_umol], -mdim) / _time[_utime])
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# compute the pre-exponential units string, and if it begins with a
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# dash, remove it.
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ku = ufmt(_ulen,-ldim) + ufmt(_umol,-mdim) + ufmt('s',-1)
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if ku[0] == '-': ku = ku[1:]
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#ku = ufmt(_ulen,-ldim) + ufmt(_umol,-mdim) + ufmt('s',-1)
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#if ku[0] == '-': ku = ku[1:]
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if type(kf) == types.InstanceType:
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k = kf
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else:
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k = Arrhenius(A = kf[0], n = kf[1], E = kf[2])
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k.build(kfnode, units = ku, gas_species = self._igspecies, name = nm)
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k.build(kfnode, unit_fctr, gas_species = self._igspecies, name = nm)
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# set values for low-pressure rate coeff if falloff rxn
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mdim += 1
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@ -607,7 +679,7 @@ class three_body_reaction(reaction):
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options = []
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):
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reaction.__init__(self, equation, kf, id, options)
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reaction.__init__(self, equation, kf, id, '', options)
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self._type = 'threeBody'
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self._effm = 1.0
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self._eff = efficiencies
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@ -646,7 +718,7 @@ class falloff_reaction(reaction):
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):
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kf2 = (kf, kf0)
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reaction.__init__(self, equation, kf2, id, options)
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reaction.__init__(self, equation, kf2, id, '', options)
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self._type = 'falloff'
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# use a Lindemann falloff function by default
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self._falloff = falloff
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@ -697,14 +769,16 @@ class surface_reaction(reaction):
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kf = None,
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stick = None,
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id = '',
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order = '',
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options = []):
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if stick:
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reaction.__init__(self, equation, stick, id, options)
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reaction.__init__(self, equation, stick, id, order, options)
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else:
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reaction.__init__(self, equation, kf, id, options)
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reaction.__init__(self, equation, kf, id, order, options)
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self._type = 'surface'
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#--------------
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#--------------
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class state:
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