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Fixed string representations of Species in ck2cti

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This commit is contained in:
Ray Speth 2012-03-30 23:47:05 +00:00
parent cee19f67a6
commit 6a4cce979c
1 changed files with 20 additions and 14 deletions
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34
interfaces/python/ck2cti.py
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@ -52,6 +52,12 @@ class Species(object):
def __init__(self, label):
self.label = label
def __str__(self):
return self.label
def __repr__(self):
return 'Species({0!r})'.format(self.label)
################################################################################
class ThermoModel:
@ -644,11 +650,9 @@ class ThirdBody(KineticsModel):
string += u' ),\n'
if len(self.efficiencies) > 0:
molecules = [(molecule.toSMILES(), molecule) for molecule in self.efficiencies]
molecules.sort()
string += u' efficiencies = {\n'
for smiles, molecule in molecules:
string += u' "{0}": {1:g},\n'.format(smiles, self.efficiencies[molecule])
for species in sorted(self.efficiencies):
string += u' "{0}": {1:g},\n'.format(species, self.efficiencies[species])
string += u' },\n'
if self.Tmin is not None: string += ' Tmin = {0!r},\n'.format(self.Tmin)
@ -769,11 +773,9 @@ class Lindemann(ThirdBody):
string += u' ),\n'
if len(self.efficiencies) > 0:
molecules = [(molecule.toSMILES(), molecule) for molecule in self.efficiencies]
molecules.sort()
string += u' efficiencies = {\n'
for smiles, molecule in molecules:
string += u' "{0}": {1:g},\n'.format(smiles, self.efficiencies[molecule])
for species in sorted(self.efficiencies):
string += u' "{0}": {1:g},\n'.format(species, self.efficiencies[species])
string += u' },\n'
if self.Tmin is not None: string += ' Tmin = {0!r},\n'.format(self.Tmin)
@ -880,11 +882,9 @@ class Troe(Lindemann):
if self.T2 is not None: string += u' T2 = {0!r},\n'.format(self.T2)
if len(self.efficiencies) > 0:
molecules = [(molecule.toSMILES(), molecule) for molecule in self.efficiencies]
molecules.sort()
string += u' efficiencies = {\n'
for smiles, molecule in molecules:
string += u' "{0}": {1:g},\n'.format(smiles, self.efficiencies[molecule])
for molecule in sorted(self.efficiencies):
string += u' "{0}": {1:g},\n'.format(molecule, self.efficiencies[molecule])
string += u' },\n'
if self.Tmin is not None: string += ' Tmin = {0!r},\n'.format(self.Tmin)
@ -1144,7 +1144,7 @@ def readKineticsEntry(entry, speciesDict, energyUnits, moleculeUnits):
else:
# Assume a list of collider efficiencies
for collider, efficiency in zip(tokens[0::2], tokens[1::2]):
efficiencies[speciesDict[collider.strip()].molecule[0]] = float(efficiency.strip())
efficiencies[collider.strip()] = float(efficiency.strip())
# Decide which kinetics to keep and store them on the reaction object
# Only one of these should be true at a time!
@ -1344,4 +1344,10 @@ def loadChemkinFile(path):
if __name__ == '__main__':
import sys
loadChemkinFile(sys.argv[1])
species, reactions = loadChemkinFile(sys.argv[1])
for s in species:
print s
print
for r in reactions:
print r