mirror of
https://github.com/Cantera/cantera.git
synced 2025-02-25 18:55:29 -06:00
*** empty log message ***
This commit is contained in:
Dave Goodwin
parent
ae09566d97
commit
ab65fb1607
@ -1,3 +1,4 @@
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#
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# Cantera input file processor
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#
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@ -55,9 +56,10 @@ def get_atomic_wts():
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edata = edb.child('ctml/elementData')
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e = edata.children()
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for el in e:
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_atw[el['name']] = el['atomicWt']
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if el['atomicWt'] == '':
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print 'no wt for ',el['name']
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if el['name'] <> 'dummy':
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_atw[el['name']] = el['atomicWt']
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if el['atomicWt'] == '':
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print 'no atomic weight for ',el['name']
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def units(length = '', quantity = '', mass = '', time = '', act_energy = ''):
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global _ulen, _umol, _ue
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@ -383,17 +385,12 @@ class sticking_prob(writer):
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class reaction(writer):
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def __init__(self,
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equation = '',
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rate_coeff = None,
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k_0 = None,
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k_inf = None,
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efficiencies = '',
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falloff = None,
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id = ''
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kf = None,
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id = '',
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):
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self._id = id
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self._e = equation
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self._falloff = falloff
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global _reactions
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self._num = len(_reactions)+1
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r = ''
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@ -406,12 +403,8 @@ 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._kf = rate_coeff
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self._kf0 = k_0
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self._kfinf = k_inf
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self._kf = kf
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self._type = ''
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self._effm = -1.0
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self._eff = efficiencies
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_reactions.append(self)
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@ -419,7 +412,15 @@ class reaction(writer):
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if self._id:
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id = self._id
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else:
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id = 'reaction_'+`self._num`
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if self._num < 10:
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nstr = '000'+`self._num`
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elif self._num < 100:
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nstr = '00'+`self._num`
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elif self._num < 1000:
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nstr = '0'+`self._num`
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else:
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nstr = `self._num`
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id = 'reaction_'+nstr
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p.addComment(" reaction "+id+" ")
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r = p.addChild('reaction')
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r['id'] = id
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@ -436,47 +437,23 @@ class reaction(writer):
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ldim = 0
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str = ''
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if self._r.has_key('(+'):
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self._type = 'falloff'
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if not self._falloff:
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self._falloff = Lindemann()
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if self._r.has_key('M)'):
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self._effm = 1.0
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del self._r['M)']
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del self._p['M)']
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else:
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for f in self._r.keys():
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if f[-1] == ')' and f.find('(') < 0:
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self._effm = 0.0
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self._eff = f[:-1]+':1.0'
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del self._r[f]
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del self._p[f]
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del self._r['(+']
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del self._p['(+']
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for s in self._r.keys():
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ns = self._r[s]
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nm = -999
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nl = -999
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if s == 'M' or s == 'm':
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self._type = 'threeBody'
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mdim += 1
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ldim -= 3
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self._effm = 1.0
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else:
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str += s+':'+`ns`+' '
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str += s+':'+`ns`+' '
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for ph in _phases:
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if ph.has_species(s):
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nm, nl = ph.conc_dim()
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break
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if nm < 0:
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print self._r
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raise 'undeclared species '+s
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else:
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mdim += nm*ns
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ldim += nl*ns
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for ph in _phases:
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if ph.has_species(s):
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nm, nl = ph.conc_dim()
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break
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if nm < 0:
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print self._r
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raise 'undeclared species '+s
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else:
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mdim += nm*ns
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ldim += nl*ns
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# adjust the moles and length powers based on the dimensions of
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# the rate of progress (moles/length^2 or moles/length^3)
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@ -487,11 +464,7 @@ class reaction(writer):
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mdim += -1
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ldim += 3
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if self._type == 'falloff':
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self._kf = (self._kfinf, self._kf0)
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else:
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self._kf = (self._kf,)
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# add the reaction type as an attribute if it has been specified.
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if self._type:
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r['type'] = self._type
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@ -502,96 +475,124 @@ class reaction(writer):
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# otherwise, just use the supplied instance.
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nm = ''
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kfnode = r.addChild('rateCoeff')
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if self._type == '':
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self._kf = [self._kf]
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elif self._type == 'threeBody':
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self._kf = [self._kf]
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mdim += 1
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ldim -= 3
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for kf in self._kf:
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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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mdim += 1
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ldim -= 3
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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, 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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ldim -= 3
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nm = 'k0'
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if self._eff and self._effm >= 0.0:
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eff = kfnode.addChild('efficiencies',self._eff)
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eff['default'] = `self._effm`
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str = str[:-1]
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r.addChild('reactants',str)
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str = ''
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for s in self._p.keys():
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ns = self._p[s]
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if s == 'M' or s == 'm':
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pass
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else:
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str += s+':'+`ns`+' '
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str += s+':'+`ns`+' '
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str = str[:-1]
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r.addChild('products',str)
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if self._falloff:
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self._falloff.build(kfnode)
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return r
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#-------------------
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class falloff_reaction(writer):
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class three_body_reaction(reaction):
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def __init__(self,
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equation = '',
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k_0 = None,
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k_inf = None,
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kf = None,
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efficiencies = '',
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id = '',
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):
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reaction.__init__(self, equation, kf, id)
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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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# clean up reactant and product lists
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for r in self._r.keys():
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if r == 'M' or r == 'm':
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del self._r[r]
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for p in self._p.keys():
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if p == 'M' or p == 'm':
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del self._p[p]
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def build(self, p):
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r = reaction.build(self, p)
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kfnode = r.child('rateCoeff')
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if self._eff:
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eff = kfnode.addChild('efficiencies',self._eff)
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eff['default'] = `self._effm`
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#---------------
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class falloff_reaction(reaction):
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def __init__(self,
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equation = '',
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kf0 = None,
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kf = None,
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efficiencies = '',
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falloff = None,
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id = ''
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):
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if self._falloff:
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self._falloff = falloff
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else:
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self._falloff = Lindemann()
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self._num = len(_reactions)+1
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kf2 = (kf, kf0)
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reaction.__init__(self, equation, kf2, id)
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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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if self._falloff == None:
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self._falloff = Lindemann()
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self._effm = 1.0
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self._eff = efficiencies
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kf = (kfinf, kf0)
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reaction.__init__(self, equation, kf, id)
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self._eff = efficiencies
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# clean up reactant and product lists
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del self._r['(+']
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del self._p['(+']
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if self._r.has_key('M)'):
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del self._r['M)']
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del self._p['M)']
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if self._r.has_key('m)'):
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del self._r['m)']
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del self._p['m)']
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else:
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for r in self._r.keys():
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if r[-1] == ')' and r.find('(') < 0:
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if self._eff:
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raise '(+ '+mspecies+') and '+self._eff+' cannot both be specified'
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self._eff = r[-1]+':1.0'
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self._effm = 0.0
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del self._r[r]
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del self._p[r]
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def build(self, p):
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r = reaction.build(self, p)
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if self._r.has_key('M)'):
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self._effm = 1.0
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del self._r['M)']
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del self._p['M)']
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else:
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for f in self._r.keys():
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if f[-1] == ')' and f.find('(') < 0:
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self._effm = 0.0
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self._eff = f[:-1]+':1.0'
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del self._r[f]
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del self._p[f]
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del self._r['(+']
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del self._p['(+']
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r['type'] = 'falloff'
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# The default rate coefficient type is Arrhenius. If the rate
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# coefficient has been specified as a sequence of three
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# numbers, then create a new Arrhenius instance for it;
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# otherwise, just use the supplied instance.
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nm = ''
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kfnode = r.addChild('rateCoeff')
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kfnode = r.child('rateCoeff')
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if self._eff and self._effm >= 0.0:
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eff = kfnode.addChild('efficiencies',self._eff)
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@ -6,8 +6,11 @@
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// Copyright 2001 California Institute of Technology
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//
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// $Log$
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// Revision 1.1 2003-04-14 17:57:52 dggoodwin
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// Initial revision
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// Revision 1.2 2003-07-30 20:56:57 dggoodwin
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// *** empty log message ***
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//
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// Revision 1.1.1.1 2003/04/14 17:57:52 dggoodwin
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// Initial import.
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//
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// Revision 1.1 2003/03/05 00:28:16 dgg
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// *** empty log message ***
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@ -833,6 +836,7 @@ next:
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}
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Reaction rxn;
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vector<string> cm;
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bool ok = true;
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while (1 > 0) {
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@ -840,6 +844,7 @@ next:
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// skip blank or comment lines
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do {
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getCKLine(s, comment);
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cm.push_back(comment);
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}
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while (s == "" && comment[0] != '%');
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@ -849,6 +854,7 @@ next:
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if (nRxns > 0) {
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rxn.number = nRxns;
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reactions.push_back(rxn);
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//rxn.comment.clear();
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}
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if (nRxns > 0) return ok;
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return false;
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@ -916,6 +922,8 @@ next:
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}
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nRxns++;
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rxn = Reaction();
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rxn.comment = cm;
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cm.clear();
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}
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else auxDataLine = true;
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if (comment != "") rxn.lines.push_back(s+'!'+comment);
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@ -59,6 +59,7 @@ namespace ckr {
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isDuplicate = b.isDuplicate;
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lines = b.lines;
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number = b.number;
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comment = b.comment;
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return *this;
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}
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@ -147,7 +147,7 @@ namespace ckr {
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falloffType(r.falloffType),
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falloffParameters(r.falloffParameters),
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otherAuxData(r.otherAuxData),
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lines(r.lines) {}
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lines(r.lines), comment(r.comment) {}
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/// Destructor
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virtual ~Reaction() {}
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@ -228,6 +228,11 @@ namespace ckr {
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*/
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vector<string> lines;
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/**
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* comments
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*/
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vector<string> comment;
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// methods
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double stoichCoefficient(const string& s) const;
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@ -238,15 +238,25 @@ namespace pip {
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const ckr::ReactionUnits& runits, doublereal version) {
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cout << "\n# Reaction " << i+1 << endl;
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int nc = rxn.comment.size();
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for (int nn = 0; nn < nc; nn++)
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if (rxn.comment[nn] != "") cout << "# " << rxn.comment[nn] << endl;
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string eqn = ckr::reactionEquation(rxn);
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cout << "reaction( \"" << eqn << "\", ";
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if (rxn.isThreeBodyRxn)
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cout << "three_body_reaction( \"" << eqn << "\", ";
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else if (rxn.isFalloffRxn)
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cout << "falloff_reaction( \"" << eqn << "\", ";
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else
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cout << "reaction( \"" << eqn << "\", ";
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if (rxn.isFalloffRxn) {
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if (rxn.kf.type == ckr::Arrhenius) {
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printf("\n k_inf = [%10.5E, %g, %g]", rxn.kf.A, rxn.kf.n, rxn.kf.E);
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printf("\n kf = [%10.5E, %g, %g]", rxn.kf.A, rxn.kf.n, rxn.kf.E);
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}
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if (rxn.kf_aux.type == ckr::Arrhenius) {
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printf(",\n k_0 = [%10.5E, %g, %g]", rxn.kf_aux.A, rxn.kf_aux.n, rxn.kf_aux.E);
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printf(",\n kf0 = [%10.5E, %g, %g]", rxn.kf_aux.A, rxn.kf_aux.n, rxn.kf_aux.E);
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}
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if (rxn.falloffType == ckr::Lindemann)
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addFalloff("Lindemann",rxn.falloffParameters);
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@ -299,7 +309,6 @@ namespace pip {
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popError();
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doublereal version = 1.0;
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cout << "from ctmm import *" << endl;
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cout << "dataset(\"" << idtag << "\")" << endl;
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@ -448,7 +457,6 @@ namespace pip {
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getTransportData(trfile);
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}
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ck2ct(idtag, r);
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cout << "write()" << endl;
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}
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catch (CanteraError) {
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return -1;
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@ -1,101 +1,102 @@
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<ctml>
|
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<elementData caseSensitive="no">
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<element name="H", atomicWt = "1.00794"/>
|
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<element name="D", atomicWt = "2.0147"/>
|
||||
<element name="Tr", atomicWt = "3.016327"/>
|
||||
<element name="He", atomicWt = "4.002602"/>
|
||||
<element name="Li", atomicWt = "6.941"/>
|
||||
<element name="Be", atomicWt = "9.012182"/>
|
||||
<element name="B", atomicWt = "10.811"/>
|
||||
<element name="C", atomicWt = "12.011"/>
|
||||
<element name="N", atomicWt = "14.00674"/>
|
||||
<element name="O", atomicWt = "15.9994"/>
|
||||
<element name="F", atomicWt = "18.9984032"/>
|
||||
<element name="Ne", atomicWt = "20.1797"/>
|
||||
<element name="Na", atomicWt = "22.98977"/>
|
||||
<element name="Mg", atomicWt = "24.3050"/>
|
||||
<element name="Al", atomicWt = "26.98154"/>
|
||||
<element name="Si", atomicWt = "28.0855"/>
|
||||
<element name="P", atomicWt = "30.97376"/>
|
||||
<element name="S", atomicWt = "32.066"/>
|
||||
<element name="Cl", atomicWt = "35.4527"/>
|
||||
<element name="Ar", atomicWt = "39.948"/>
|
||||
<element name="K", atomicWt = "39.0983"/>
|
||||
<element name="Ca", atomicWt = "40.078"/>
|
||||
<element name="Sc", atomicWt = "44.95591"/>
|
||||
<element name="Ti", atomicWt = "47.88"/>
|
||||
<element name="V", atomicWt = "50.9415"/>
|
||||
<element name="Cr", atomicWt = "51.9961"/>
|
||||
<element name="Mn", atomicWt = "54.9381"/>
|
||||
<element name="Fe", atomicWt = "55.847"/>
|
||||
<element name="Co", atomicWt = "58.9332"/>
|
||||
<element name="Ni", atomicWt = "58.69"/>
|
||||
<element name="Cu", atomicWt = "63.546"/>
|
||||
<element name="Zn", atomicWt = "65.39"/>
|
||||
<element name="Ga", atomicWt = "69.723"/>
|
||||
<element name="Ge", atomicWt = "72.61"/>
|
||||
<element name="As", atomicWt = "74.92159"/>
|
||||
<element name="Se", atomicWt = "78.96"/>
|
||||
<element name="Br", atomicWt = "79.904"/>
|
||||
<element name="Kr", atomicWt = "83.80"/>
|
||||
<element name="Rb", atomicWt = "85.4678"/>
|
||||
<element name="Sr", atomicWt = "87.62"/>
|
||||
<element name="Y", atomicWt = "88.90585"/>
|
||||
<element name="Zr", atomicWt = "91.224"/>
|
||||
<element name="Nb", atomicWt = "92.90638"/>
|
||||
<element name="Mo", atomicWt = "95.94 "/>
|
||||
<element name="Tc", atomicWt = "97.9072"/>
|
||||
<element name="Ru", atomicWt = "101.07"/>
|
||||
<element name="Rh", atomicWt = "102.9055"/>
|
||||
<element name="Pd", atomicWt = "106.42"/>
|
||||
<element name="Ag", atomicWt = "107.8682"/>
|
||||
<element name="Cd", atomicWt = "112.411"/>
|
||||
<element name="In", atomicWt = "114.82"/>
|
||||
<element name="Sn", atomicWt = "118.710"/>
|
||||
<element name="Sb", atomicWt = "121.75"/>
|
||||
<element name="Te", atomicWt = "127.6"/>
|
||||
<element name="I", atomicWt = " 126.90447"/>
|
||||
<element name="Xe", atomicWt = "131.29"/>
|
||||
<element name="Cs", atomicWt = "132.90543"/>
|
||||
<element name="Ba", atomicWt = "137.327"/>
|
||||
<element name="La", atomicWt = "138.9055"/>
|
||||
<element name="Ce", atomicWt = "140.115"/>
|
||||
<element name="Pr", atomicWt = "140.90765"/>
|
||||
<element name="Nd", atomicWt = "144.24"/>
|
||||
<element name="Pm", atomicWt = "144.9127"/>
|
||||
<element name="Sm", atomicWt = "150.36 "/>
|
||||
<element name="Eu", atomicWt = "151.965"/>
|
||||
<element name="Gd", atomicWt = "157.25"/>
|
||||
<element name="Tb", atomicWt = "158.92534"/>
|
||||
<element name="Dy", atomicWt = "162.50"/>
|
||||
<element name="Ho", atomicWt = "164.93032"/>
|
||||
<element name="Er", atomicWt = "167.26"/>
|
||||
<element name="Tm", atomicWt = "168.93421"/>
|
||||
<element name="Yb", atomicWt = "173.04"/>
|
||||
<element name="Lu", atomicWt = "174.967"/>
|
||||
<element name="Hf", atomicWt = "178.49"/>
|
||||
<element name="Ta", atomicWt = "180.9479"/>
|
||||
<element name="W", atomicWt = "183.85"/>
|
||||
<element name="Re", atomicWt = "186.207"/>
|
||||
<element name="Os", atomicWt = "190.2"/>
|
||||
<element name="Ir", atomicWt = "192.22"/>
|
||||
<element name="Pt", atomicWt = "195.08"/>
|
||||
<element name="Au", atomicWt = "196.96654"/>
|
||||
<element name="Hg", atomicWt = "200.59"/>
|
||||
<element name="Ti", atomicWt = "204.3833"/>
|
||||
<element name="Pb", atomicWt = "207.2"/>
|
||||
<element name="Bi", atomicWt = "208.98037"/>
|
||||
<element name="Po", atomicWt = "208.9824"/>
|
||||
<element name="At", atomicWt = "209.9871"/>
|
||||
<element name="Rn", atomicWt = "222.0176"/>
|
||||
<element name="Fr", atomicWt = "223.0197"/>
|
||||
<element name="Ra", atomicWt = "226.0254"/>
|
||||
<element name="Ac", atomicWt = "227.0279"/>
|
||||
<element name="Th", atomicWt = "232.0381"/>
|
||||
<element name="Pa", atomicWt = "231.03588"/>
|
||||
<element name="U", atomicWt = "238.0508"/>
|
||||
<element name="Np", atomicWt = "237.0482"/>
|
||||
<element name="Pu", atomicWt = "244.0482"/>
|
||||
<element name="E", atomicWt = "0.000545"/>
|
||||
<element name="H" atomicWt = "1.00794"/>
|
||||
<element name="D" atomicWt = "2.0147"/>
|
||||
<element name="Tr" atomicWt = "3.016327"/>
|
||||
<element name="He" atomicWt = "4.002602"/>
|
||||
<element name="Li" atomicWt = "6.941"/>
|
||||
<element name="Be" atomicWt = "9.012182"/>
|
||||
<element name="B" atomicWt = "10.811"/>
|
||||
<element name="C" atomicWt = "12.011"/>
|
||||
<element name="N" atomicWt = "14.00674"/>
|
||||
<element name="O" atomicWt = "15.9994"/>
|
||||
<element name="F" atomicWt = "18.9984032"/>
|
||||
<element name="Ne" atomicWt = "20.1797"/>
|
||||
<element name="Na" atomicWt = "22.98977"/>
|
||||
<element name="Mg" atomicWt = "24.3050"/>
|
||||
<element name="Al" atomicWt = "26.98154"/>
|
||||
<element name="Si" atomicWt = "28.0855"/>
|
||||
<element name="P" atomicWt = "30.97376"/>
|
||||
<element name="S" atomicWt = "32.066"/>
|
||||
<element name="Cl" atomicWt = "35.4527"/>
|
||||
<element name="Ar" atomicWt = "39.948"/>
|
||||
<element name="K" atomicWt = "39.0983"/>
|
||||
<element name="Ca" atomicWt = "40.078"/>
|
||||
<element name="Sc" atomicWt = "44.95591"/>
|
||||
<element name="Ti" atomicWt = "47.88"/>
|
||||
<element name="V" atomicWt = "50.9415"/>
|
||||
<element name="Cr" atomicWt = "51.9961"/>
|
||||
<element name="Mn" atomicWt = "54.9381"/>
|
||||
<element name="Fe" atomicWt = "55.847"/>
|
||||
<element name="Co" atomicWt = "58.9332"/>
|
||||
<element name="Ni" atomicWt = "58.69"/>
|
||||
<element name="Cu" atomicWt = "63.546"/>
|
||||
<element name="Zn" atomicWt = "65.39"/>
|
||||
<element name="Ga" atomicWt = "69.723"/>
|
||||
<element name="Ge" atomicWt = "72.61"/>
|
||||
<element name="As" atomicWt = "74.92159"/>
|
||||
<element name="Se" atomicWt = "78.96"/>
|
||||
<element name="Br" atomicWt = "79.904"/>
|
||||
<element name="Kr" atomicWt = "83.80"/>
|
||||
<element name="Rb" atomicWt = "85.4678"/>
|
||||
<element name="Sr" atomicWt = "87.62"/>
|
||||
<element name="Y" atomicWt = "88.90585"/>
|
||||
<element name="Zr" atomicWt = "91.224"/>
|
||||
<element name="Nb" atomicWt = "92.90638"/>
|
||||
<element name="Mo" atomicWt = "95.94 "/>
|
||||
<element name="Tc" atomicWt = "97.9072"/>
|
||||
<element name="Ru" atomicWt = "101.07"/>
|
||||
<element name="Rh" atomicWt = "102.9055"/>
|
||||
<element name="Pd" atomicWt = "106.42"/>
|
||||
<element name="Ag" atomicWt = "107.8682"/>
|
||||
<element name="Cd" atomicWt = "112.411"/>
|
||||
<element name="In" atomicWt = "114.82"/>
|
||||
<element name="Sn" atomicWt = "118.710"/>
|
||||
<element name="Sb" atomicWt = "121.75"/>
|
||||
<element name="Te" atomicWt = "127.6"/>
|
||||
<element name="I" atomicWt = " 126.90447"/>
|
||||
<element name="Xe" atomicWt = "131.29"/>
|
||||
<element name="Cs" atomicWt = "132.90543"/>
|
||||
<element name="Ba" atomicWt = "137.327"/>
|
||||
<element name="La" atomicWt = "138.9055"/>
|
||||
<element name="Ce" atomicWt = "140.115"/>
|
||||
<element name="Pr" atomicWt = "140.90765"/>
|
||||
<element name="Nd" atomicWt = "144.24"/>
|
||||
<element name="Pm" atomicWt = "144.9127"/>
|
||||
<element name="Sm" atomicWt = "150.36 "/>
|
||||
<element name="Eu" atomicWt = "151.965"/>
|
||||
<element name="Gd" atomicWt = "157.25"/>
|
||||
<element name="Tb" atomicWt = "158.92534"/>
|
||||
<element name="Dy" atomicWt = "162.50"/>
|
||||
<element name="Ho" atomicWt = "164.93032"/>
|
||||
<element name="Er" atomicWt = "167.26"/>
|
||||
<element name="Tm" atomicWt = "168.93421"/>
|
||||
<element name="Yb" atomicWt = "173.04"/>
|
||||
<element name="Lu" atomicWt = "174.967"/>
|
||||
<element name="Hf" atomicWt = "178.49"/>
|
||||
<element name="Ta" atomicWt = "180.9479"/>
|
||||
<element name="W" atomicWt = "183.85"/>
|
||||
<element name="Re" atomicWt = "186.207"/>
|
||||
<element name="Os" atomicWt = "190.2"/>
|
||||
<element name="Ir" atomicWt = "192.22"/>
|
||||
<element name="Pt" atomicWt = "195.08"/>
|
||||
<element name="Au" atomicWt = "196.96654"/>
|
||||
<element name="Hg" atomicWt = "200.59"/>
|
||||
<element name="Ti" atomicWt = "204.3833"/>
|
||||
<element name="Pb" atomicWt = "207.2"/>
|
||||
<element name="Bi" atomicWt = "208.98037"/>
|
||||
<element name="Po" atomicWt = "208.9824"/>
|
||||
<element name="At" atomicWt = "209.9871"/>
|
||||
<element name="Rn" atomicWt = "222.0176"/>
|
||||
<element name="Fr" atomicWt = "223.0197"/>
|
||||
<element name="Ra" atomicWt = "226.0254"/>
|
||||
<element name="Ac" atomicWt = "227.0279"/>
|
||||
<element name="Th" atomicWt = "232.0381"/>
|
||||
<element name="Pa" atomicWt = "231.03588"/>
|
||||
<element name="U" atomicWt = "238.0508"/>
|
||||
<element name="Np" atomicWt = "237.0482"/>
|
||||
<element name="Pu" atomicWt = "244.0482"/>
|
||||
<element name="E" atomicWt = "0.000545"/>
|
||||
<element name="dummy" atomicWt = "0.0"/>
|
||||
</elementData>
|
||||
</ctml>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user