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[ck2cti] Support different units in different REACTIONS sections

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This is helpful when combining gas and surface mechanisms which may be written
using different energy units.
This commit is contained in:
Ray Speth 2016-07-14 14:16:08 -04:00
parent de9bb5b1c9
commit ff3429faa9
1 changed files with 27 additions and 27 deletions
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54
interfaces/cython/cantera/ck2cti.py
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@ -436,12 +436,12 @@ class Arrhenius(KineticsModel):
return False
def rateStr(self):
if compatible_quantities(self.parser.quantity_units, self.A[1]):
if compatible_quantities(self.parser.output_quantity_units, self.A[1]):
A = '{0:e}'.format(self.A[0])
else:
A = "({0:e}, '{1}')".format(*self.A)
if self.Ea[1] == self.parser.energy_units:
if self.Ea[1] == self.parser.output_energy_units:
Ea = str(self.Ea[0])
else:
Ea = "({0}, '{1}')".format(*self.Ea)
@ -468,21 +468,24 @@ class SurfaceArrhenius(Arrhenius):
self.coverages = []
def rateStr(self):
s = Arrhenius.rateStr(self)
if not self.coverages:
return ' ' + Arrhenius.rateStr(self)
if self.coverages:
if len(self.coverages) == 1:
covs = self.coverages[0]
else:
covs = self.coverages
s = '\n{0}Arrhenius({1},\n{2}coverage={3})'.format(
' '*17, s[1:-1], ' '*27, list(covs))
return s
s = Arrhenius.rateStr(self)
s = '\n{0}Arrhenius({1},\n{2}coverage=['.format(' '*17, s[1:-1], ' '*27)
for species,A,m,E in self.coverages:
# Energy units for coverage modification match energy units for
# base reaction
if self.Ea[1] != self.parser.output_energy_units:
E = (E, self.Ea[1])
s += '[{0!r}, {1}, {2}, {3}],\n{4}'.format(str(species), A, m, E, ' '*37)
return s.rstrip()[:-1] + '])'
def to_cti(self, reactantstr, arrow, productstr, indent=0):
rxnstring = reactantstr + arrow + productstr
return 'surface_reaction({0!r}, {1})'.format(rxnstring, self.rateStr())
return 'surface_reaction({0!r},{1})'.format(rxnstring, self.rateStr())
class PDepArrhenius(KineticsModel):
@ -921,8 +924,10 @@ class Surface(object):
class Parser(object):
def __init__(self):
self.processed_units = False
self.energy_units = 'cal/mol'
self.quantity_units = 'mol'
self.energy_units = 'cal/mol' # for the current REACTIONS section
self.output_energy_units = 'cal/mol' # for the output file
self.quantity_units = 'mol' # for the current REACTIONS section
self.output_quantity_units = 'mol' # for the output file
self.warning_as_error = True
self.elements = []
@ -1393,7 +1398,7 @@ class Parser(object):
elif 'cov' in line.lower():
C = tokens[1].split()
arrhenius.coverages.append(
(C[0], fortFloat(C[1]), fortFloat(C[2]), fortFloat(C[3])))
[C[0], fortFloat(C[1]), fortFloat(C[2]), fortFloat(C[3])])
elif 'cheb' in line.lower():
# Chebyshev parameters
@ -1748,22 +1753,17 @@ class Parser(object):
for token in tokens[1:]:
units = token.upper()
if units in ENERGY_UNITS:
if (self.processed_units and
self.energy_units != ENERGY_UNITS[units]):
raise InputParseError("Multiple REACTIONS sections with "
"different units are not supported.")
self.energy_units = ENERGY_UNITS[units]
self.energy_units =ENERGY_UNITS[units]
if not self.processed_units:
self.output_energy_units = ENERGY_UNITS[units]
elif units in QUANTITY_UNITS:
if (self.processed_units and
self.quantity_units != QUANTITY_UNITS[units]):
raise InputParseError("Multiple REACTIONS sections with "
"different units are not supported.")
self.quantity_units = QUANTITY_UNITS[units]
if not self.processed_units:
self.output_quantity_units = QUANTITY_UNITS[units]
else:
raise InputParseError("Unrecognized energy or quantity unit, {0!r}".format(units))
if len(tokens) > 1:
self.processed_units = True
self.processed_units = True
kineticsList = []
commentsList = []
@ -1994,7 +1994,7 @@ class Parser(object):
if name is not None:
speciesNames = self.getSpeciesString(self.speciesList, 21)
# Write the gas definition
lines.append("units(length='cm', time='s', quantity={0!r}, act_energy={1!r})".format(self.quantity_units, self.energy_units))
lines.append("units(length='cm', time='s', quantity={0!r}, act_energy={1!r})".format(self.output_quantity_units, self.output_energy_units))
lines.append('')
lines.append('ideal_gas(name={0!r},'.format(name))
lines.append(' elements="{0}",'.format(' '.join(self.elements)))