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ck2cti.py parses elemental compositions from thermo entries

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This commit is contained in:
Ray Speth 2012-03-30 23:47:12 +00:00
parent dddfd857db
commit a7ae602612
1 changed files with 20 additions and 17 deletions
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37
interfaces/python/ck2cti.py
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@ -929,8 +929,8 @@ class TransportData(object):
def readThermoEntry(entry):
"""
Read a thermodynamics `entry` for one species in a Chemkin file. Returns
the label of the species and the thermodynamics model as a
:class:`MultiNASA` object.
the label of the species, the thermodynamics model as a :class:`MultiNASA`
object and the elemental composition of the species.
"""
lines = entry.splitlines()
species = str(lines[0][0:24].split()[0].strip())
@ -961,6 +961,20 @@ def readThermoEntry(entry):
except (IndexError, ValueError):
raise ChemkinError('Error while reading thermo entry for species {0}'.format(species))
elements = lines[0][24:44]
composition = {}
for i in range(4):
symbol = elements[5*i:5*i+2].strip()
count = elements[5*i+2:5*i+5].strip()
if not symbol:
continue
try:
count = int(float(count))
if count:
composition[symbol.capitalize()] = count
except ValueError:
pass
# Construct and return the thermodynamics model
thermo = MultiNASA(
polynomials = [
@ -971,7 +985,7 @@ def readThermoEntry(entry):
Tmax = (Tmax,"K"),
)
return species, thermo
return species, thermo, composition
################################################################################
@ -1265,14 +1279,12 @@ def loadChemkinFile(path):
if line[79] in ['1', '2', '3', '4']:
thermo += line
if line[79] == '4':
label, thermo = readThermoEntry(thermo)
label, thermo, comp = readThermoEntry(thermo)
try:
speciesDict[label].thermo = thermo
speciesDict[label].composition = comp
except KeyError:
if label in ['Ar', 'N2', 'He', 'Ne']:
pass
else:
logging.warning('Skipping unexpected species "{0}" while reading thermodynamics entry.'.format(label))
logging.warning('Skipping unexpected species "{0}" while reading thermodynamics entry.'.format(label))
thermo = ''
line = f.readline()
@ -1400,15 +1412,6 @@ def parseTransportData(lines, speciesList):
if speciesName in speciesDict:
speciesDict[speciesName].transport = TransportData(*data)
################################################################################
def writeCTI(species, reactions=None, transport=None, header=None):
lines = []
if header:
lines.extend(header)
################################################################################
if __name__ == '__main__':