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ck2cti.py now preserves order of chemical elements

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This commit is contained in:
Ray Speth 2012-07-26 20:48:44 +00:00
parent 46b1a4221b
commit d3218d4dfa
1 changed files with 23 additions and 7 deletions
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30
interfaces/python/ck2cti.py
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@ -1142,6 +1142,7 @@ def loadChemkinFile(path, speciesList=None):
Load a Chemkin-format input file to `path` on disk, returning lists of
the species and reactions in the Chemkin file.
"""
elementList = []
speciesDict = {}
if speciesList is None:
speciesList = []
@ -1169,7 +1170,21 @@ def loadChemkinFile(path, speciesList=None):
line = line.strip()
tokens = line.split()
if 'SPECIES' in line:
if 'ELEMENTS' in line:
index = tokens.index('ELEMENTS')
tokens = tokens[index+1:]
while 'END' not in tokens:
line = f.readline()
line = removeCommentFromLine(line)[0]
line = line.strip()
tokens.extend(line.split())
for token in tokens:
if token == 'END':
break
elementList.append(token.capitalize())
elif 'SPECIES' in line:
# List of species identifiers
index = tokens.index('SPECIES')
tokens = tokens[index+1:]
@ -1308,7 +1323,7 @@ def loadChemkinFile(path, speciesList=None):
if transportLines:
parseTransportData(transportLines, speciesList)
return speciesList, reactionList
return elementList, speciesList, reactionList
################################################################################
@ -1339,7 +1354,8 @@ def parseTransportData(lines, speciesList):
################################################################################
def writeCTI(species,
def writeCTI(elements,
species,
reactions=None,
header=None,
name='gas',
@ -1349,13 +1365,13 @@ def writeCTI(species,
delimiterLine = '#' + '-'*79
haveTransport = True
speciesNameLength = 1
elements = set()
elementsFromSpecies = set()
for s in species:
if not s.transport:
haveTransport = False
if s.composition is None:
raise InputParseError('No thermo data found for species: {0!r}'.format(s.label))
elements.update(s.composition)
elementsFromSpecies.update(s.composition)
speciesNameLength = max(speciesNameLength, len(s.label))
speciesNames = ['']
@ -1434,7 +1450,7 @@ def convertMech(inputFile, thermoFile=None,
transportFile=None, phaseName='gas',
outName=None):
# Read input mechanism files
species, reactions = loadChemkinFile(inputFile)
elements, species, reactions = loadChemkinFile(inputFile)
if thermoFile:
species, _ = loadChemkinFile(thermoFile, species)
@ -1447,7 +1463,7 @@ def convertMech(inputFile, thermoFile=None,
outName = os.path.splitext(inputFile)[0] + '.cti'
# Write output file
writeCTI(species, reactions, name=phaseName, outName=outName)
writeCTI(elements, species, reactions, name=phaseName, outName=outName)
print 'Wrote CTI mechanism file to {0!r}.'.format(outName)
print 'Mechanism contains {0} species and {1} reactions.'.format(len(species), len(reactions))