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[ck2cti] Add support for Chemkin-style extended elemental composition

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Support for elemental composition written on additional lines indicated by
Fortran line-continuation character ('&').
This commit is contained in:
Ray Speth
2016-04-08 16:21:35 -04:00
parent d1a58e1b25
commit 9e5362a762
2 changed files with 39 additions and 15 deletions
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47
interfaces/cython/cantera/ck2cti.py
View File

@@ -955,6 +955,37 @@ class Parser(object):
else:
note = ''
# Normal method for specifying the elemental composition
composition = self.parseComposition(lines[0][24:44], 4, 5)
# Chemkin-style extended elemental composition: additional lines
# indicated by '&' continuation character on preceding lines. Element
# names and abundances are separated by whitespace (not fixed width)
if lines[0].rstrip().endswith('&'):
complines = []
for i in range(len(lines)-1):
if lines[i].rstrip().endswith('&'):
complines.append(lines[i+1])
else:
break
lines = [lines[0]] + lines[i+1:]
comp = ' '.join(line.rstrip('&\n') for line in complines).split()
composition = {}
for i in range(0, len(comp), 2):
composition[comp[i].capitalize()] = int(comp[i+1])
# Non-standard extended elemental composition data may be located beyond
# column 80 on the first line of the thermo entry
if len(lines[0]) > 80:
elements = lines[0][80:]
composition2 = self.parseComposition(elements, len(elements)//10, 10)
composition.update(composition2)
if not composition:
raise InputParseError("Error parsing elemental composition for "
"species '{0}'".format(species))
# Extract the NASA polynomial coefficients
# Remember that the high-T polynomial comes first!
Tmin = fortFloat(lines[0][45:55])
@@ -978,19 +1009,6 @@ class Parser(object):
coeffs_high = coeffs_low
composition = self.parseComposition(lines[0][24:44], 4, 5)
# Non-standard extended elemental composition data may be located beyond
# column 80 on the first line of the thermo entry
if len(lines[0]) > 80:
elements = lines[0][80:]
composition2 = self.parseComposition(elements, len(elements)//10, 10)
composition.update(composition2)
if not composition:
raise InputParseError("Error parsing elemental composition for "
"species '{0}'".format(species))
# Construct and return the thermodynamics model
thermo = MultiNASA(
@@ -1614,6 +1632,9 @@ class Parser(object):
thermo = []
current = []
elif thermo and thermo[-1].rstrip().endswith('&'):
# Include Chemkin-style extended elemental composition
thermo.append(line)
line, comment = readline()
elif tokens[0].upper().startswith('REAC'):

7
test/data/soot-therm.dat
View File

@@ -36,11 +36,14 @@ BIN5 PYRENE C 0H 0 0 0G 300.000 5000.000 1401.000 01
3.65839677E+01 3.36764102E-02-1.16783938E-05 1.83077466E-09-1.06963777E-13 2
9.29809483E+03-1.81272070E+02-1.29758980E+01 1.63790064E-01-1.43851166E-04 3
6.31057915E-08-1.09568047E-11 2.48866399E+04 7.94950474E+01 4
BIN6J PYRENEJ1 C 0H 0 0 0G 300.000 5000.000 1401.000 01C 778H 263
BIN6J PYRENEJ1 C 0H 0 0 0G 300.000 5000.000 1401.000 01&
C 778 H 263
3.63345177E+01 3.13968020E-02-1.09044660E-05 1.71125597E-09-1.00056355E-13 2
4.05143093E+04-1.77494305E+02-1.20603441E+01 1.59247554E-01-1.41562602E-04 3
6.26071650E-08-1.09305161E-11 5.56473533E+04 7.68451211E+01 4
BIN6 PYRENE C 0H 0 0 0G 300.000 5000.000 1401.000 01C 778H 264
BIN6 PYRENE C 0H 0 0 0G 300.000 5000.000 1401.000 01&
C 778&
H 264
3.65839677E+01 3.36764102E-02-1.16783938E-05 1.83077466E-09-1.06963777E-13 2
9.29809483E+03-1.81272070E+02-1.29758980E+01 1.63790064E-01-1.43851166E-04 3
6.31057915E-08-1.09568047E-11 2.48866399E+04 7.94950474E+01 4