def saveCompareHTML(outputDir,
chemkinPath1,
speciesDictPath1,
chemkinPath2,
speciesDictPath2,
readComments1=True,
readComments2=True):
"""
Saves a model comparison HTML file based on two sets of chemkin and species dictionary
files.
"""
model1 = ReactionModel()
model1.species, model1.reactions = loadChemkinFile(
chemkinPath1, speciesDictPath1, readComments=readComments1)
model2 = ReactionModel()
model2.species, model2.reactions = loadChemkinFile(
chemkinPath2, speciesDictPath2, readComments=readComments2)
commonReactions, uniqueReactions1, uniqueReactions2 = compareModelReactions(
model1, model2)
commonSpecies, uniqueSpecies1, uniqueSpecies2 = compareModelSpecies(
model1, model2)
outputPath = outputDir + 'diff.html'
saveDiffHTML(outputPath, commonSpecies, uniqueSpecies1, uniqueSpecies2,
commonReactions, uniqueReactions1, uniqueReactions2)
help='the species dictionary file of the second model')
parser.add_argument('thermo2',
metavar='THERMO2',
type=str,
nargs=1,
help='the thermo file of the second model')
args = parser.parse_args()
chemkin1 = args.chemkin1[0]
speciesDict1 = args.speciesDict1[0]
thermo1 = args.thermo1[0]
chemkin2 = args.chemkin2[0]
speciesDict2 = args.speciesDict2[0]
thermo2 = args.thermo2[0]
model1 = ReactionModel()
model1.species, model1.reactions = loadChemkinFile(chemkin1,
speciesDict1,
thermoPath=thermo1)
model2 = ReactionModel()
model2.species, model2.reactions = loadChemkinFile(chemkin2,
speciesDict2,
thermoPath=thermo2)
commonSpecies, uniqueSpecies1, uniqueSpecies2 = compareModelSpecies(
model1, model2)
commonReactions, uniqueReactions1, uniqueReactions2 = compareModelReactions(
model1, model2)
print '{0:d} species were found in both models:'.format(len(commonSpecies))
for spec1, spec2 in commonSpecies:
inputModelFiles.append((model[0], model[1], None))
elif len(model) == 3:
transport = True
inputModelFiles.append((model[0], model[1], model[2]))
else:
raise Exception
outputChemkinFile = 'chem.inp'
outputSpeciesDictionary = 'species_dictionary.txt'
outputTransportFile = 'tran.dat' if transport else None
# Load the models to merge
models = []
for chemkin, speciesPath, transportPath in inputModelFiles:
print 'Loading model #{0:d}...'.format(len(models) + 1)
model = ReactionModel()
model.species, model.reactions = loadChemkinFile(
chemkin, speciesPath, transportPath=transportPath)
models.append(model)
finalModel = ReactionModel()
for i, model in enumerate(models):
print 'Ignoring common species and reactions from model #{0:d}...'.format(
i + 1)
Nspec0 = len(finalModel.species)
Nrxn0 = len(finalModel.reactions)
finalModel = finalModel.merge(model)
Nspec = len(finalModel.species)
Nrxn = len(finalModel.reactions)
print 'Added {1:d} out of {2:d} ({3:.1f}%) unique species from model #{0:d}.'.format(
i + 1, Nspec - Nspec0, len(model.species),
