ctml_writer now handles Chebyshev and P-log rate expressions
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Ray Speth
parent
126dc9e04c
commit
8386df50b9
1 changed files with 94 additions and 20 deletions
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@ -105,6 +105,11 @@ class XMLnode:
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"""The child node with specified name."""
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return self._childmap[name]
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def children(self):
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""" An iterator over the child nodes """
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for c in self._children:
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yield c
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def __getitem__(self, key):
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"""Get an attribute using the syntax node[key]"""
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return self._attribs[key]
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@ -889,6 +894,13 @@ class reaction:
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self._type = ''
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_reactions.append(self)
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def unit_factor(self):
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"""
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Conversion factor from given rate constant units to the MKS (+kmol)
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used internally by Cantera, taking into account the reaction order.
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"""
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return (math.pow(_length[_ulen], -self.ldim) *
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math.pow(_moles[_umol], -self.mdim) / _time[_utime])
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def build(self, p):
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if self._id:
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@ -905,8 +917,8 @@ class reaction:
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id = nstr
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mdim = 0
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ldim = 0
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self.mdim = 0
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self.ldim = 0
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str = ''
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rxnph = []
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@ -932,8 +944,8 @@ class reaction:
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if nm == -999:
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raise CTI_Error("species "+s+" not found")
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mdim += nm*ns
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ldim += nl*ns
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self.mdim += nm*ns
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self.ldim += nl*ns
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p.addComment(" reaction "+id+" ")
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r = p.addChild('reaction')
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@ -964,22 +976,22 @@ class reaction:
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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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if self._type == 'surface':
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mdim += -1
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ldim += 2
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self.mdim += -1
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self.ldim += 2
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p = self._dims[:3]
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if p[0] <> 0 or p[1] <> 0 or p[2] > 1:
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raise CTI_Error(self._e +'\nA surface reaction may contain at most '+
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'one surface phase.')
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elif self._type == 'edge':
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mdim += -1
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ldim += 1
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self.mdim += -1
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self.ldim += 1
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p = self._dims[:2]
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if p[0] <> 0 or p[1] > 1:
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raise CTI_Error(self._e+'\nAn edge reaction may contain at most '+
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'one edge phase.')
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else:
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mdim += -1
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ldim += 3
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self.mdim += -1
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self.ldim += 3
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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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@ -999,8 +1011,10 @@ class reaction:
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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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self.mdim += 1
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self.ldim -= 3
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elif self._type == 'chebyshev':
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self._kf = []
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if self._type == 'edge':
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if self._beta > 0:
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@ -1008,20 +1022,18 @@ class reaction:
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electro['beta'] = `self._beta`
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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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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, unit_fctr, gas_species = self._igspecies,
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k.build(kfnode, self.unit_factor(), gas_species = self._igspecies,
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name = nm, rxn_phase = self._rxnphase)
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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._type == 'falloff':
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# set values for low-pressure rate coeff if falloff rxn
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self.mdim += 1
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self.ldim -= 3
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nm = 'k0'
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str = str[:-1]
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r.addChild('reactants',str)
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@ -1128,6 +1140,68 @@ class falloff_reaction(reaction):
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self._falloff.build(kfnode)
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class pdep_arrhenius(reaction):
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def __init__(self, equation='', *args, **kwargs):
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self.pressures = []
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self.arrhenius = []
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for p, A, n, Ea in args:
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self.pressures.append(p)
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self.arrhenius.append((A, n, Ea))
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reaction.__init__(self, equation, self.arrhenius, **kwargs)
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self._type = 'plog'
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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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for i,c in enumerate(kfnode.children()):
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assert c.name() == 'Arrhenius'
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addFloat(c, 'P', self.pressures[i])
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class chebyshev_reaction(reaction):
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def __init__(self, equation='', Tmin=300.0, Tmax=2500.0,
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Pmin=(0.001, 'atm'), Pmax=(100.0, 'atm'),
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coeffs=[[]], **kwargs):
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reaction.__init__(self, equation, **kwargs)
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self._type = 'chebyshev'
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self.Pmin = Pmin
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self.Pmax = Pmax
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self.Tmin = Tmin
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self.Tmax = Tmax
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self.coeffs = coeffs
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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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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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addFloat(kfnode, 'Tmin', self.Tmin)
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addFloat(kfnode, 'Tmax', self.Tmax)
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addFloat(kfnode, 'Pmin', self.Pmin)
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addFloat(kfnode, 'Pmax', self.Pmax)
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self.coeffs[0][0] += math.log10(self.unit_factor());
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lines = []
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for line in self.coeffs:
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lines.append(', '.join('{0:12.5e}'.format(val)
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for val in line))
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coeffNode = kfnode.addChild('floatArray', ',\n'.join(lines))
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coeffNode['name'] = 'coeffs'
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coeffNode['degreeT'] = str(len(self.coeffs))
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coeffNode['degreeP'] = str(len(self.coeffs[0]))
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class surface_reaction(reaction):
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def __init__(self,
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