Replaced deprecated syntax in ctml_writer.py
This commit is contained in:
Ray Speth
parent
7bfd094eaf
commit
938d767fde
1 changed files with 159 additions and 156 deletions
|
|
@ -62,8 +62,8 @@ class XMLnode:
|
|||
|
||||
# convert 'value' to a string if it is not already, and
|
||||
# strip leading whitespace
|
||||
if type(value) <> types.StringType:
|
||||
self._value = string.lstrip(`value`)
|
||||
if type(value) != types.StringType:
|
||||
self._value = string.lstrip(repr(value))
|
||||
else:
|
||||
self._value = string.lstrip(value)
|
||||
|
||||
|
|
@ -122,9 +122,9 @@ class XMLnode:
|
|||
"""Allows getting the value using the syntax 'node()'"""
|
||||
return self._value
|
||||
|
||||
def write(self, file):
|
||||
def write(self, filename):
|
||||
"""Write out the XML tree to a file."""
|
||||
f = open(file,'w')
|
||||
f = open(filename, 'w')
|
||||
f.write('<?xml version="1.0"?>\n')
|
||||
self._write(f, 0)
|
||||
f.write('\n')
|
||||
|
|
@ -141,9 +141,9 @@ class XMLnode:
|
|||
if self._name == '_comment_':
|
||||
f.write('\n'+indnt+'<!--')
|
||||
if len(self._value) > 0:
|
||||
if self._value[0] <> ' ':
|
||||
if self._value[0] != ' ':
|
||||
self._value = ' '+self._value
|
||||
if self._value[-1] <> ' ':
|
||||
if self._value[-1] != ' ':
|
||||
self._value = self._value+' '
|
||||
f.write(self._value+'-->')
|
||||
return
|
||||
|
|
@ -156,7 +156,7 @@ class XMLnode:
|
|||
f.write('/>')
|
||||
else:
|
||||
f.write('>')
|
||||
if self._value <> "":
|
||||
if self._value != "":
|
||||
vv = string.lstrip(self._value)
|
||||
ieol = vv.find('\n')
|
||||
if ieol >= 0:
|
||||
|
|
@ -223,10 +223,10 @@ _valrxn = ''
|
|||
_valexport = ''
|
||||
_valfmt = ''
|
||||
|
||||
def export_species(file, fmt = 'CSV'):
|
||||
def export_species(filename, fmt = 'CSV'):
|
||||
global _valexport
|
||||
global _valfmt
|
||||
_valexport = file
|
||||
_valexport = filename
|
||||
_valfmt = fmt
|
||||
|
||||
def validate(species = 'yes', reactions = 'yes'):
|
||||
|
|
@ -275,8 +275,8 @@ def ufmt(base, n):
|
|||
if n == 0: return ''
|
||||
if n == 1: return '-'+base
|
||||
if n == -1: return '/'+base
|
||||
if n > 0: return '-'+base+`n`
|
||||
if n < 0: return '/'+base+`-n`
|
||||
if n > 0: return '-'+base+str(n)
|
||||
if n < 0: return '/'+base+str(-n)
|
||||
|
||||
def write():
|
||||
"""write the CTML file."""
|
||||
|
|
@ -300,7 +300,7 @@ def write():
|
|||
for rx in _reactions:
|
||||
rx.build(r)
|
||||
|
||||
if _name <> 'noname':
|
||||
if _name != 'noname':
|
||||
x.write(_name+'.xml')
|
||||
else:
|
||||
print x
|
||||
|
|
@ -323,7 +323,7 @@ def addFloat(x, nm, val, fmt='', defunits=''):
|
|||
if fmt:
|
||||
s = fmt % fval
|
||||
else:
|
||||
s = `fval`
|
||||
s = repr(fval)
|
||||
xc = x.addChild(nm, s)
|
||||
if defunits:
|
||||
xc['units'] = defunits
|
||||
|
|
@ -333,7 +333,7 @@ def addFloat(x, nm, val, fmt='', defunits=''):
|
|||
if fmt:
|
||||
s = fmt % v
|
||||
else:
|
||||
s = `v`
|
||||
s = repr(v)
|
||||
xc = x.addChild(nm, s)
|
||||
xc['units'] = u
|
||||
|
||||
|
|
@ -379,15 +379,18 @@ def getReactionSpecies(s):
|
|||
|
||||
# token isn't a number, so it must be a species name
|
||||
except:
|
||||
if d.has_key(t): # already seen this token
|
||||
d[t] += n # so increment its value by the last
|
||||
# value of n
|
||||
# already seen this token so increment its value by the last
|
||||
# value of n
|
||||
if t in d:
|
||||
d[t] += n
|
||||
else:
|
||||
d[t] = n # first time this token has been seen,
|
||||
# so set its value to n
|
||||
# first time this token has been seen, so set its value to n
|
||||
d[t] = n
|
||||
|
||||
# reset n to 1.0 for species that do not specify a stoichiometric
|
||||
# coefficient
|
||||
n = 1
|
||||
|
||||
n = 1 # reset n to 1.0 for species that do not
|
||||
# specify a stoichiometric coefficient
|
||||
return d
|
||||
|
||||
|
||||
|
|
@ -404,8 +407,8 @@ class element:
|
|||
def build(self, db):
|
||||
e = db.addChild("element")
|
||||
e["name"] = self._sym
|
||||
e["atomicWt"] = `self._atw`
|
||||
e["atomicNumber"] = `self._num`
|
||||
e["atomicWt"] = repr(self._atw)
|
||||
e["atomicNumber"] = repr(self._num)
|
||||
|
||||
|
||||
class species_set:
|
||||
|
|
@ -449,10 +452,10 @@ class species:
|
|||
self._transport = transport
|
||||
chrg = 0
|
||||
self._charge = charge
|
||||
if self._atoms.has_key('E'):
|
||||
if 'E' in self._atoms:
|
||||
chrg = -self._atoms['E']
|
||||
if self._charge <> -999:
|
||||
if self._charge <> chrg:
|
||||
if self._charge != -999:
|
||||
if self._charge != chrg:
|
||||
raise CTI_Error('specified charge inconsistent with number of electrons')
|
||||
else:
|
||||
self._charge = chrg
|
||||
|
|
@ -471,13 +474,13 @@ class species:
|
|||
def export(self, f, fmt = 'CSV'):
|
||||
global _enames
|
||||
if fmt == 'CSV':
|
||||
str = self._name+','
|
||||
s = self._name+','
|
||||
for e in _enames:
|
||||
if self._atoms.has_key(e):
|
||||
str += `self._atoms[e]`+','
|
||||
if e in self._atoms:
|
||||
s += repr(self._atoms[e])+','
|
||||
else:
|
||||
str += '0,'
|
||||
f.write(str)
|
||||
s += '0,'
|
||||
f.write(s)
|
||||
if type(self._thermo) == types.InstanceType:
|
||||
self._thermo.export(f, fmt)
|
||||
else:
|
||||
|
|
@ -494,13 +497,13 @@ class species:
|
|||
s["name"] = self._name
|
||||
a = ''
|
||||
for e in self._atoms.keys():
|
||||
a += e+':'+`self._atoms[e]`+' '
|
||||
a += e+':'+str(self._atoms[e])+' '
|
||||
s.addChild("atomArray",a)
|
||||
if self._comment:
|
||||
s.addChild("note",self._comment)
|
||||
if self._charge <> -999:
|
||||
if self._charge != -999:
|
||||
s.addChild("charge",self._charge)
|
||||
if self._size <> 1.0:
|
||||
if self._size != 1.0:
|
||||
s.addChild("size",self._size)
|
||||
if self._thermo:
|
||||
t = s.addChild("thermo")
|
||||
|
|
@ -530,23 +533,23 @@ class Mu0_table(thermo):
|
|||
"""Properties are computed by specifying a table of standard
|
||||
chemical potentials vs. T."""
|
||||
|
||||
def __init__(self, range = (0.0, 0.0),
|
||||
def __init__(self, Trange = (0.0, 0.0),
|
||||
h298 = 0.0,
|
||||
mu0 = None,
|
||||
p0 = -1.0):
|
||||
self._t = range
|
||||
self._t = Trange
|
||||
self._h298 = h298
|
||||
self._mu0 = mu0
|
||||
self._pref = p0
|
||||
|
||||
def build(self, t):
|
||||
n = t.addChild("Mu0")
|
||||
n['Tmin'] = `self._t[0]`
|
||||
n['Tmax'] = `self._t[1]`
|
||||
n['Tmin'] = repr(self._t[0])
|
||||
n['Tmax'] = repr(self._t[1])
|
||||
if self._pref <= 0.0:
|
||||
n['P0'] = `_pref`
|
||||
n['P0'] = repr(_pref)
|
||||
else:
|
||||
n['P0'] = `self._pref`
|
||||
n['P0'] = repr(self._pref)
|
||||
energy_units = _uenergy+'/'+_umol
|
||||
addFloat(n,"H298", self._h298, defunits = energy_units)
|
||||
n.addChild("numPoints", len(self._mu0))
|
||||
|
|
@ -578,40 +581,40 @@ class Mu0_table(thermo):
|
|||
class NASA(thermo):
|
||||
"""NASA polynomial parameterization."""
|
||||
|
||||
def __init__(self, range = (0.0, 0.0),
|
||||
def __init__(self, Trange = (0.0, 0.0),
|
||||
coeffs = [], p0 = -1.0):
|
||||
self._t = range
|
||||
self._t = Trange
|
||||
self._pref = p0
|
||||
if len(coeffs) <> 7:
|
||||
if len(coeffs) != 7:
|
||||
raise CTI_Error('NASA coefficient list must have length = 7')
|
||||
self._coeffs = coeffs
|
||||
|
||||
|
||||
def export(self, f, fmt='CSV'):
|
||||
if fmt == 'CSV':
|
||||
str = 'NASA,'+`self._t[0]`+','+`self._t[1]`+','
|
||||
s = 'NASA,'+str(self._t[0])+','+str(self._t[1])+','
|
||||
for i in range(7):
|
||||
str += '%17.9E, ' % self._coeffs[i]
|
||||
f.write(str)
|
||||
s += '%17.9E, ' % self._coeffs[i]
|
||||
f.write(s)
|
||||
|
||||
def build(self, t):
|
||||
n = t.addChild("NASA")
|
||||
n['Tmin'] = `self._t[0]`
|
||||
#n['Tmid'] = `self._t[1]`
|
||||
n['Tmax'] = `self._t[1]`
|
||||
n['Tmin'] = repr(self._t[0])
|
||||
#n['Tmid'] = repr(self._t[1])
|
||||
n['Tmax'] = repr(self._t[1])
|
||||
if self._pref <= 0.0:
|
||||
n['P0'] = `_pref`
|
||||
n['P0'] = repr(_pref)
|
||||
else:
|
||||
n['P0'] = `self._pref`
|
||||
str = ''
|
||||
n['P0'] = repr(self._pref)
|
||||
s = ''
|
||||
for i in range(4):
|
||||
str += '%17.9E, ' % self._coeffs[i]
|
||||
str += '\n'
|
||||
str += '%17.9E, %17.9E, %17.9E' % (self._coeffs[4],
|
||||
s += '%17.9E, ' % self._coeffs[i]
|
||||
s += '\n'
|
||||
s += '%17.9E, %17.9E, %17.9E' % (self._coeffs[4],
|
||||
self._coeffs[5], self._coeffs[6])
|
||||
#if i > 0 and 3*((i+1)/3) == i: str += '\n'
|
||||
#str = str[:-2]
|
||||
u = n.addChild("floatArray", str)
|
||||
#if i > 0 and 3*((i+1)/3) == i: s += '\n'
|
||||
#s = s[:-2]
|
||||
u = n.addChild("floatArray", s)
|
||||
u["size"] = "7"
|
||||
u["name"] = "coeffs"
|
||||
|
||||
|
|
@ -619,39 +622,39 @@ class NASA(thermo):
|
|||
class NASA9(thermo):
|
||||
"""NASA9 polynomial parameterization for a single temperature region."""
|
||||
|
||||
def __init__(self, range = (0.0, 0.0),
|
||||
def __init__(self, Trange = (0.0, 0.0),
|
||||
coeffs = [], p0 = -1.0):
|
||||
self._t = range # Range of the polynomial representation
|
||||
self._t = Trange # Range of the polynomial representation
|
||||
self._pref = p0 # Reference pressure
|
||||
if len(coeffs) <> 9:
|
||||
if len(coeffs) != 9:
|
||||
raise CTI_Error('NASA9 coefficient list must have length = 9')
|
||||
self._coeffs = coeffs
|
||||
|
||||
|
||||
def export(self, f, fmt='CSV'):
|
||||
if fmt == 'CSV':
|
||||
str = 'NASA9,'+`self._t[0]`+','+`self._t[1]`+','
|
||||
s = 'NASA9,'+str(self._t[0])+','+str(self._t[1])+','
|
||||
for i in range(9):
|
||||
str += '%17.9E, ' % self._coeffs[i]
|
||||
f.write(str)
|
||||
s += '%17.9E, ' % self._coeffs[i]
|
||||
f.write(s)
|
||||
|
||||
def build(self, t):
|
||||
n = t.addChild("NASA9")
|
||||
n['Tmin'] = `self._t[0]`
|
||||
n['Tmax'] = `self._t[1]`
|
||||
n['Tmin'] = repr(self._t[0])
|
||||
n['Tmax'] = repr(self._t[1])
|
||||
if self._pref <= 0.0:
|
||||
n['P0'] = `_pref`
|
||||
n['P0'] = repr(_pref)
|
||||
else:
|
||||
n['P0'] = `self._pref`
|
||||
str = ''
|
||||
n['P0'] = repr(self._pref)
|
||||
s = ''
|
||||
for i in range(4):
|
||||
str += '%17.9E, ' % self._coeffs[i]
|
||||
str += '\n'
|
||||
str += '%17.9E, %17.9E, %17.9E, %17.9E,' % (self._coeffs[4], self._coeffs[5],
|
||||
s += '%17.9E, ' % self._coeffs[i]
|
||||
s += '\n'
|
||||
s += '%17.9E, %17.9E, %17.9E, %17.9E,' % (self._coeffs[4], self._coeffs[5],
|
||||
self._coeffs[6], self._coeffs[7])
|
||||
str += '\n'
|
||||
str += '%17.9E' % (self._coeffs[8])
|
||||
u = n.addChild("floatArray", str)
|
||||
s += '\n'
|
||||
s += '%17.9E' % (self._coeffs[8])
|
||||
u = n.addChild("floatArray", s)
|
||||
u["size"] = "9"
|
||||
u["name"] = "coeffs"
|
||||
|
||||
|
|
@ -659,30 +662,30 @@ class NASA9(thermo):
|
|||
class Shomate(thermo):
|
||||
"""Shomate polynomial parameterization."""
|
||||
|
||||
def __init__(self, range = (0.0, 0.0),
|
||||
def __init__(self, Trange = (0.0, 0.0),
|
||||
coeffs = [], p0 = -1.0):
|
||||
self._t = range
|
||||
self._t = Trange
|
||||
self._pref = p0
|
||||
if len(coeffs) <> 7:
|
||||
if len(coeffs) != 7:
|
||||
raise CTI_Error('Shomate coefficient list must have length = 7')
|
||||
self._coeffs = coeffs
|
||||
|
||||
|
||||
def build(self, t):
|
||||
n = t.addChild("Shomate")
|
||||
n['Tmin'] = `self._t[0]`
|
||||
n['Tmax'] = `self._t[1]`
|
||||
n['Tmin'] = repr(self._t[0])
|
||||
n['Tmax'] = repr(self._t[1])
|
||||
if self._pref <= 0.0:
|
||||
n['P0'] = `_pref`
|
||||
n['P0'] = repr(_pref)
|
||||
else:
|
||||
n['P0'] = `self._pref`
|
||||
str = ''
|
||||
n['P0'] = repr(self._pref)
|
||||
s = ''
|
||||
for i in range(4):
|
||||
str += '%17.9E, ' % self._coeffs[i]
|
||||
str += '\n'
|
||||
str += '%17.9E, %17.9E, %17.9E' % (self._coeffs[4],
|
||||
self._coeffs[5], self._coeffs[6])
|
||||
u = n.addChild("floatArray", str)
|
||||
s += '%17.9E, ' % self._coeffs[i]
|
||||
s += '\n'
|
||||
s += '%17.9E, %17.9E, %17.9E' % (self._coeffs[4],
|
||||
self._coeffs[5], self._coeffs[6])
|
||||
u = n.addChild("floatArray", s)
|
||||
u["size"] = "7"
|
||||
u["name"] = "coeffs"
|
||||
|
||||
|
|
@ -691,10 +694,10 @@ class Adsorbate(thermo):
|
|||
"""Adsorbed species characterized by a binding energy and a set of
|
||||
vibrational frequencies."""
|
||||
|
||||
def __init__(self, range = (0.0, 0.0),
|
||||
def __init__(self, Trange = (0.0, 0.0),
|
||||
binding_energy = 0.0,
|
||||
frequencies = [], p0 = -1.0):
|
||||
self._t = range
|
||||
self._t = Trange
|
||||
self._pref = p0
|
||||
self._freqs = frequencies
|
||||
self._be = binding_energy
|
||||
|
|
@ -702,22 +705,22 @@ class Adsorbate(thermo):
|
|||
|
||||
def build(self, t):
|
||||
n = t.addChild("adsorbate")
|
||||
n['Tmin'] = `self._t[0]`
|
||||
n['Tmax'] = `self._t[1]`
|
||||
n['Tmin'] = repr(self._t[0])
|
||||
n['Tmax'] = repr(self._t[1])
|
||||
if self._pref <= 0.0:
|
||||
n['P0'] = `_pref`
|
||||
n['P0'] = repr(_pref)
|
||||
else:
|
||||
n['P0'] = `self._pref`
|
||||
n['P0'] = repr(self._pref)
|
||||
|
||||
energy_units = _uenergy+'/'+_umol
|
||||
addFloat(n,'binding_energy',self._be, defunits = energy_units)
|
||||
str = ""
|
||||
s = ""
|
||||
nfreq = len(self._freqs)
|
||||
for i in range(nfreq):
|
||||
str += '%17.9E, ' % self._freqs[i]
|
||||
str += '\n'
|
||||
u = n.addChild("floatArray", str)
|
||||
u["size"] = `nfreq`
|
||||
s += '%17.9E, ' % self._freqs[i]
|
||||
s += '\n'
|
||||
u = n.addChild("floatArray", s)
|
||||
u["size"] = repr(nfreq)
|
||||
u["name"] = "freqs"
|
||||
|
||||
|
||||
|
|
@ -734,8 +737,8 @@ class const_cp(thermo):
|
|||
def build(self, t):
|
||||
#t = self._build(p)
|
||||
c = t.addChild('const_cp')
|
||||
if self._t[0] >= 0.0: c['Tmin'] = `self._t[0]`
|
||||
if self._t[1] >= 0.0: c['Tmax'] = `self._t[1]`
|
||||
if self._t[0] >= 0.0: c['Tmin'] = repr(self._t[0])
|
||||
if self._t[1] >= 0.0: c['Tmax'] = repr(self._t[1])
|
||||
energy_units = _uenergy+'/'+_umol
|
||||
addFloat(c,'t0',self._c[0], defunits = 'K')
|
||||
addFloat(c,'h0',self._c[1], defunits = energy_units)
|
||||
|
|
@ -799,10 +802,10 @@ class Arrhenius:
|
|||
a['type'] = self._type
|
||||
if self._type == 'stick':
|
||||
ngas = len(gas_species)
|
||||
if ngas <> 1:
|
||||
if ngas != 1:
|
||||
raise CTI_Error("""
|
||||
Sticking probabilities can only be used for reactions with one gas-phase
|
||||
reactant, but this reaction has """+`ngas`+': '+`gas_species`)
|
||||
reactant, but this reaction has """+str(ngas)+': '+str(gas_species))
|
||||
else:
|
||||
a['species'] = gas_species[0]
|
||||
units_factor = 1.0
|
||||
|
|
@ -821,7 +824,7 @@ reactant, but this reaction has """+`ngas`+': '+`gas_species`)
|
|||
|
||||
# The b coefficient should be dimensionless, so there is no
|
||||
# need to use 'addFloat'
|
||||
a.addChild('b',`self._c[1]`)
|
||||
a.addChild('b', repr(self._c[1]))
|
||||
|
||||
# If a pure number is entered for the activation energy,
|
||||
# add the default units, otherwise use the supplied units.
|
||||
|
|
@ -833,7 +836,7 @@ reactant, but this reaction has """+`ngas`+': '+`gas_species`)
|
|||
c = a.addChild('coverage')
|
||||
c['species'] = cov[0]
|
||||
addFloat(c, 'a', cov[1], fmt = '%f')
|
||||
c.addChild('m', `cov[2]`)
|
||||
c.addChild('m', repr(cov[2]))
|
||||
addFloat(c, 'e', cov[3], fmt = '%f', defunits = _ue)
|
||||
|
||||
def stick(A = 0.0, n = 0.0, E = 0.0, coverage = []):
|
||||
|
|
@ -852,12 +855,12 @@ class reaction:
|
|||
def __init__(self,
|
||||
equation = '',
|
||||
kf = None,
|
||||
id = '',
|
||||
ID = '',
|
||||
order = '',
|
||||
options = []
|
||||
):
|
||||
|
||||
self._id = id
|
||||
self._id = ID
|
||||
self._e = equation
|
||||
self._order = order
|
||||
|
||||
|
|
@ -880,10 +883,10 @@ class reaction:
|
|||
|
||||
self._rxnorder = copy.copy(self._r)
|
||||
if self._order:
|
||||
ord = getPairs(self._order)
|
||||
for o in ord.keys():
|
||||
if self._rxnorder.has_key(o):
|
||||
self._rxnorder[o] = ord[o]
|
||||
order = getPairs(self._order)
|
||||
for o in order.keys():
|
||||
if o in self._rxnorder:
|
||||
self._rxnorder[o] = order[o]
|
||||
else:
|
||||
raise CTI_Error("order specified for non-reactant: "+o)
|
||||
|
||||
|
|
@ -904,22 +907,22 @@ class reaction:
|
|||
|
||||
def build(self, p):
|
||||
if self._id:
|
||||
id = self._id
|
||||
ID = self._id
|
||||
else:
|
||||
if self._num < 10:
|
||||
nstr = '000'+`self._num`
|
||||
nstr = '000'+str(self._num)
|
||||
elif self._num < 100:
|
||||
nstr = '00'+`self._num`
|
||||
nstr = '00'+str(self._num)
|
||||
elif self._num < 1000:
|
||||
nstr = '0'+`self._num`
|
||||
nstr = '0'+str(self._num)
|
||||
else:
|
||||
nstr = `self._num`
|
||||
id = nstr
|
||||
nstr = str(self._num)
|
||||
ID = nstr
|
||||
|
||||
|
||||
self.mdim = 0
|
||||
self.ldim = 0
|
||||
str = ''
|
||||
rstr = ''
|
||||
|
||||
rxnph = []
|
||||
for s in self._r.keys():
|
||||
|
|
@ -927,7 +930,7 @@ class reaction:
|
|||
nm = -999
|
||||
nl = -999
|
||||
|
||||
str += s+':'+`self._r[s]`+' '
|
||||
rstr += s+':'+str(self._r[s])+' '
|
||||
mindim = 4
|
||||
for ph in _phases:
|
||||
if ph.has_species(s):
|
||||
|
|
@ -947,9 +950,9 @@ class reaction:
|
|||
self.mdim += nm*ns
|
||||
self.ldim += nl*ns
|
||||
|
||||
p.addComment(" reaction "+id+" ")
|
||||
p.addComment(" reaction "+ID+" ")
|
||||
r = p.addChild('reaction')
|
||||
r['id'] = id
|
||||
r['id'] = ID
|
||||
if self.rev:
|
||||
r['reversible'] = 'yes'
|
||||
else:
|
||||
|
|
@ -979,14 +982,14 @@ class reaction:
|
|||
self.mdim += -1
|
||||
self.ldim += 2
|
||||
p = self._dims[:3]
|
||||
if p[0] <> 0 or p[1] <> 0 or p[2] > 1:
|
||||
if p[0] != 0 or p[1] != 0 or p[2] > 1:
|
||||
raise CTI_Error(self._e +'\nA surface reaction may contain at most '+
|
||||
'one surface phase.')
|
||||
elif self._type == 'edge':
|
||||
self.mdim += -1
|
||||
self.ldim += 1
|
||||
p = self._dims[:2]
|
||||
if p[0] <> 0 or p[1] > 1:
|
||||
if p[0] != 0 or p[1] > 1:
|
||||
raise CTI_Error(self._e+'\nAn edge reaction may contain at most '+
|
||||
'one edge phase.')
|
||||
else:
|
||||
|
|
@ -1019,7 +1022,7 @@ class reaction:
|
|||
if self._type == 'edge':
|
||||
if self._beta > 0:
|
||||
electro = kfnode.addChild('electrochem')
|
||||
electro['beta'] = `self._beta`
|
||||
electro['beta'] = repr(self._beta)
|
||||
|
||||
for kf in self._kf:
|
||||
if type(kf) == types.InstanceType:
|
||||
|
|
@ -1035,14 +1038,14 @@ class reaction:
|
|||
self.ldim -= 3
|
||||
nm = 'k0'
|
||||
|
||||
str = str[:-1]
|
||||
r.addChild('reactants',str)
|
||||
str = ''
|
||||
rstr = rstr[:-1]
|
||||
r.addChild('reactants',rstr)
|
||||
pstr = ''
|
||||
for s in self._p.keys():
|
||||
ns = self._p[s]
|
||||
str += s+':'+`ns`+' '
|
||||
str = str[:-1]
|
||||
r.addChild('products',str)
|
||||
pstr += s+':'+repr(ns)+' '
|
||||
pstr = pstr[:-1]
|
||||
r.addChild('products',pstr)
|
||||
return r
|
||||
|
||||
#-------------------
|
||||
|
|
@ -1053,11 +1056,11 @@ class three_body_reaction(reaction):
|
|||
equation = '',
|
||||
kf = None,
|
||||
efficiencies = '',
|
||||
id = '',
|
||||
ID = '',
|
||||
options = []
|
||||
):
|
||||
|
||||
reaction.__init__(self, equation, kf, id, '', options)
|
||||
reaction.__init__(self, equation, kf, ID, '', options)
|
||||
self._type = 'threeBody'
|
||||
self._effm = 1.0
|
||||
self._eff = efficiencies
|
||||
|
|
@ -1078,7 +1081,7 @@ class three_body_reaction(reaction):
|
|||
|
||||
if self._eff:
|
||||
eff = kfnode.addChild('efficiencies',self._eff)
|
||||
eff['default'] = `self._effm`
|
||||
eff['default'] = repr(self._effm)
|
||||
|
||||
|
||||
#---------------
|
||||
|
|
@ -1091,12 +1094,12 @@ class falloff_reaction(reaction):
|
|||
kf = None,
|
||||
efficiencies = '',
|
||||
falloff = None,
|
||||
id = '',
|
||||
ID = '',
|
||||
options = []
|
||||
):
|
||||
|
||||
kf2 = (kf, kf0)
|
||||
reaction.__init__(self, equation, kf2, id, '', options)
|
||||
reaction.__init__(self, equation, kf2, ID, '', options)
|
||||
self._type = 'falloff'
|
||||
# use a Lindemann falloff function by default
|
||||
self._falloff = falloff
|
||||
|
|
@ -1109,10 +1112,10 @@ class falloff_reaction(reaction):
|
|||
# clean up reactant and product lists
|
||||
del self._r['(+']
|
||||
del self._p['(+']
|
||||
if self._r.has_key('M)'):
|
||||
if 'M)' in self._r:
|
||||
del self._r['M)']
|
||||
del self._p['M)']
|
||||
if self._r.has_key('m)'):
|
||||
if 'm)' in self._r:
|
||||
del self._r['m)']
|
||||
del self._p['m)']
|
||||
else:
|
||||
|
|
@ -1134,7 +1137,7 @@ class falloff_reaction(reaction):
|
|||
|
||||
if self._eff and self._effm >= 0.0:
|
||||
eff = kfnode.addChild('efficiencies',self._eff)
|
||||
eff['default'] = `self._effm`
|
||||
eff['default'] = repr(self._effm)
|
||||
|
||||
if self._falloff:
|
||||
self._falloff.build(kfnode)
|
||||
|
|
@ -1174,10 +1177,10 @@ class chebyshev_reaction(reaction):
|
|||
# clean up reactant and product lists
|
||||
del self._r['(+']
|
||||
del self._p['(+']
|
||||
if self._r.has_key('M)'):
|
||||
if 'M)' in self._r:
|
||||
del self._r['M)']
|
||||
del self._p['M)']
|
||||
if self._r.has_key('m)'):
|
||||
if 'm)' in self._r:
|
||||
del self._r['m)']
|
||||
del self._p['m)']
|
||||
|
||||
|
|
@ -1207,10 +1210,10 @@ class surface_reaction(reaction):
|
|||
def __init__(self,
|
||||
equation = '',
|
||||
kf = None,
|
||||
id = '',
|
||||
ID = '',
|
||||
order = '',
|
||||
options = []):
|
||||
reaction.__init__(self, equation, kf, id, order, options)
|
||||
reaction.__init__(self, equation, kf, ID, order, options)
|
||||
self._type = 'surface'
|
||||
|
||||
|
||||
|
|
@ -1219,11 +1222,11 @@ class edge_reaction(reaction):
|
|||
def __init__(self,
|
||||
equation = '',
|
||||
kf = None,
|
||||
id = '',
|
||||
ID = '',
|
||||
order = '',
|
||||
beta = 0.0,
|
||||
options = []):
|
||||
reaction.__init__(self, equation, kf, id, order, options)
|
||||
reaction.__init__(self, equation, kf, ID, order, options)
|
||||
self._type = 'edge'
|
||||
self._beta = beta
|
||||
|
||||
|
|
@ -1322,11 +1325,11 @@ class phase:
|
|||
|
||||
for s in sptoks:
|
||||
# check for stray commas
|
||||
if s <> ',':
|
||||
if s != ',':
|
||||
if s[0] == ',': s = s[1:]
|
||||
if s[-1] == ',': s = s[:-1]
|
||||
|
||||
if s <> 'all' and self._spmap.has_key(s):
|
||||
if s != 'all' and s in self._spmap:
|
||||
raise CTI_Error('Multiply-declared species '+s+' in phase '+self._name)
|
||||
self._spmap[s] = self._dim
|
||||
|
||||
|
|
@ -1339,7 +1342,7 @@ class phase:
|
|||
# and that only one species is declared if it is a pure phase
|
||||
if self.is_pure() and len(self._spmap) > 1:
|
||||
raise CTI_Error('Stoichiometric phases must declare exactly one species, \n'+
|
||||
'but phase '+self._name+' declares '+`len(self._spmap)`+'.')
|
||||
'but phase '+self._name+' declares '+str(len(self._spmap))+'.')
|
||||
|
||||
self._initial = initial_state
|
||||
|
||||
|
|
@ -1358,7 +1361,7 @@ class phase:
|
|||
def has_species(self, s):
|
||||
"""Return 1 is a species with name 's' belongs to the phase,
|
||||
or 0 otherwise."""
|
||||
if self._spmap.has_key(s): return 1
|
||||
if s in self._spmap: return 1
|
||||
return 0
|
||||
|
||||
def conc_dim(self):
|
||||
|
|
@ -1395,7 +1398,7 @@ class phase:
|
|||
rk['species'] = 'undeclared'
|
||||
|
||||
rtoks = r[1].split()
|
||||
if rtoks[0] <> 'all':
|
||||
if rtoks[0] != 'all':
|
||||
i = ra.addChild('include')
|
||||
#i['prefix'] = 'reaction_'
|
||||
i['min'] = rtoks[0]
|
||||
|
|
@ -1409,7 +1412,7 @@ class phase:
|
|||
p.addComment(' phase '+self._name+' ')
|
||||
ph = p.addChild('phase')
|
||||
ph['id'] = self._name
|
||||
ph['dim'] = `self._dim`
|
||||
ph['dim'] = repr(self._dim)
|
||||
|
||||
# ------- error tests -------
|
||||
#err = ph.addChild('validation')
|
||||
|
|
@ -1427,7 +1430,7 @@ class phase:
|
|||
sk = sa.addChild('skip')
|
||||
sk['element'] = 'undeclared'
|
||||
|
||||
if self._rxns <> 'none':
|
||||
if self._rxns != 'none':
|
||||
self.buildrxns(ph)
|
||||
|
||||
#self._eos.build(ph)
|
||||
|
|
@ -1767,7 +1770,7 @@ class liquid_vapor(phase):
|
|||
ph = phase.build(self, p)
|
||||
e = ph.addChild("thermo")
|
||||
e['model'] = 'PureFluid'
|
||||
e['fluid_type'] = `self._subflag`
|
||||
e['fluid_type'] = repr(self._subflag)
|
||||
k = ph.addChild("kinetics")
|
||||
k['model'] = 'none'
|
||||
|
||||
|
|
@ -1804,7 +1807,7 @@ class redlich_kwong(phase):
|
|||
ph = phase.build(self, p)
|
||||
e = ph.addChild("thermo")
|
||||
e['model'] = 'PureFluid'
|
||||
e['fluid_type'] = `self._subflag`
|
||||
e['fluid_type'] = repr(self._subflag)
|
||||
addFloat(e, 'Tc', self._tc, defunits = "K")
|
||||
addFloat(e, 'Pc', self._pc, defunits = "Pa")
|
||||
addFloat(e, 'MolWt', self._mw, defunits = _umass+"/"+_umol)
|
||||
|
|
@ -2033,7 +2036,7 @@ class edge(phase):
|
|||
class Troe:
|
||||
|
||||
def __init__(self, A = 0.0, T3 = 0.0, T1 = 0.0, T2 = -999.9):
|
||||
if T2 <> -999.9:
|
||||
if T2 != -999.9:
|
||||
self._c = (A, T3, T1, T2)
|
||||
else:
|
||||
self._c = (A, T3, T1)
|
||||
|
|
@ -2048,7 +2051,7 @@ class Troe:
|
|||
|
||||
class SRI:
|
||||
def __init__(self, A = 0.0, B = 0.0, C = 0.0, D = -999.9, E=-999.9):
|
||||
if D <> -999.9 and E <> -999.9:
|
||||
if D != -999.9 and E != -999.9:
|
||||
self._c = (A, B, C, D, E)
|
||||
else:
|
||||
self._c = (A, B, C)
|
||||
|
|
@ -2075,7 +2078,7 @@ validate()
|
|||
def convert(filename):
|
||||
import os, sys
|
||||
base = os.path.basename(filename)
|
||||
root, ext = os.path.splitext(base)
|
||||
root, _ = os.path.splitext(base)
|
||||
dataset(root)
|
||||
try:
|
||||
execfile(filename)
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue