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[ck2cti] Allow convertMech function to be called multiple times

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Each call to convertMech now creates a new Parser object to do the conversion,
rather than requiring the user to do so themselves.

Fixes #528.
This commit is contained in:
Ray Speth 2018-05-13 22:04:40 -04:00
parent cc93ce62ca
commit 277aa0b913
3 changed files with 29 additions and 23 deletions
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47
interfaces/cython/cantera/ck2cti.py
View file

@ -2132,7 +2132,8 @@ class Parser(object):
return surface_names
def showHelp(self):
@staticmethod
def showHelp():
print("""
ck2cti.py: Convert Chemkin-format mechanisms to Cantera input files (.cti)
@ -2165,9 +2166,12 @@ duplicate transport data) to be ignored.
""")
def convertMech(self, inputFile, thermoFile=None,
transportFile=None, surfaceFile=None, phaseName='gas',
outName=None, quiet=False, permissive=None):
@staticmethod
def convertMech(inputFile, thermoFile=None, transportFile=None,
surfaceFile=None, phaseName='gas', outName=None,
quiet=False, permissive=None):
parser = Parser()
if inputFile:
inputFile = os.path.expanduser(inputFile)
if thermoFile:
@ -2185,17 +2189,17 @@ duplicate transport data) to be ignored.
logging.basicConfig(level=logging.INFO)
if permissive is not None:
self.warning_as_error = not permissive
parser.warning_as_error = not permissive
if inputFile:
if not os.path.exists(inputFile):
raise IOError('Missing input file: {0!r}'.format(inputFile))
try:
# Read input mechanism files
self.loadChemkinFile(inputFile)
parser.loadChemkinFile(inputFile)
except Exception:
logging.warning("\nERROR: Unable to parse '{0}' near line {1}:\n".format(
inputFile, self.line_number))
inputFile, parser.line_number))
raise
else:
phaseName = None
@ -2205,21 +2209,21 @@ duplicate transport data) to be ignored.
raise IOError('Missing input file: {0!r}'.format(surfaceFile))
try:
# Read input mechanism files
self.loadChemkinFile(surfaceFile, surface=True)
parser.loadChemkinFile(surfaceFile, surface=True)
except Exception:
logging.warning("\nERROR: Unable to parse '{0}' near line {1}:\n".format(
surfaceFile, self.line_number))
surfaceFile, parser.line_number))
raise
if thermoFile:
if not os.path.exists(thermoFile):
raise IOError('Missing thermo file: {0!r}'.format(thermoFile))
try:
self.loadChemkinFile(thermoFile,
parser.loadChemkinFile(thermoFile,
skipUndeclaredSpecies=bool(inputFile))
except Exception:
logging.warning("\nERROR: Unable to parse '{0}' near line {1}:\n".format(
thermoFile, self.line_number))
thermoFile, parser.line_number))
raise
if transportFile:
@ -2227,10 +2231,10 @@ duplicate transport data) to be ignored.
raise IOError('Missing transport file: {0!r}'.format(transportFile))
with open(transportFile, 'rU') as f:
lines = [strip_nonascii(line) for line in f]
self.parseTransportData(lines, transportFile, 1)
parser.parseTransportData(lines, transportFile, 1)
# Transport validation: make sure all species have transport data
for s in self.speciesList:
for s in parser.speciesList:
if s.transport is None:
raise InputParseError("No transport data for species '{0}'.".format(s))
@ -2238,14 +2242,19 @@ duplicate transport data) to be ignored.
outName = os.path.splitext(inputFile)[0] + '.cti'
# Write output file
surface_names = self.writeCTI(name=phaseName, outName=outName)
surface_names = parser.writeCTI(name=phaseName, outName=outName)
if not quiet:
nReactions = len(self.reactions) + sum(len(surf.reactions) for surf in self.surfaces)
nReactions = len(parser.reactions) + sum(len(surf.reactions) for surf in parser.surfaces)
print('Wrote CTI mechanism file to {0!r}.'.format(outName))
print('Mechanism contains {0} species and {1} reactions.'.format(len(self.speciesList), nReactions))
print('Mechanism contains {0} species and {1} reactions.'.format(len(parser.speciesList), nReactions))
return surface_names
def convertMech(inputFile, thermoFile=None, transportFile=None, surfaceFile=None,
phaseName='gas', outName=None, quiet=False, permissive=None):
return Parser.convertMech(inputFile, thermoFile, transportFile, surfaceFile,
phaseName, outName, quiet, permissive)
def main(argv):
longOptions = ['input=', 'thermo=', 'transport=', 'surface=', 'id=',
@ -2267,10 +2276,8 @@ def main(argv):
print('Run "ck2cti.py --help" to see usage help.')
sys.exit(1)
parser = Parser()
if not options or '-h' in options or '--help' in options:
parser.showHelp()
Parser.showHelp()
sys.exit(0)
if '--input' in options:
@ -2294,7 +2301,7 @@ def main(argv):
surfaceFile = options.get('--surface')
phaseName = options.get('--id', 'gas')
surfaces = parser.convertMech(inputFile, thermoFile, transportFile,
surfaces = Parser.convertMech(inputFile, thermoFile, transportFile,
surfaceFile, phaseName, outName,
permissive=permissive)

3
interfaces/cython/cantera/test/test_convert.py
View file

@ -10,8 +10,7 @@ from cantera import ck2cti
def convertMech(inputFile, outName=None, **kwargs):
if os.path.exists(outName):
os.remove(outName)
parser = ck2cti.Parser()
parser.convertMech(inputFile, outName=outName, **kwargs)
ck2cti.convertMech(inputFile, outName=outName, **kwargs)
class chemkinConverterTest(utilities.CanteraTest):

2
src/base/ct2ctml.cpp
View file

@ -200,7 +200,7 @@ void ck2cti(const std::string& in_file, const std::string& thermo_file,
" except ImportError:\n" <<
" print('sys.path: ' + repr(sys.path))\n" <<
" raise\n"
" ck2cti.Parser().convertMech(r'" << in_file << "',";
" ck2cti.convertMech(r'" << in_file << "',";
if (thermo_file != "" && thermo_file != "-") {
pyin << " thermoFile=r'" << thermo_file << "',";
}