def createOutput(self):
"""
Generate output html file from the path containing chemkin and dictionary files.
"""
import rmgpy.tools.diff_models as diff_models
kwargs = {"web": True, "wd": self.path}
diff_models.execute(self.chemkin1, self.dict1, None, self.chemkin2, self.dict2, None, **kwargs)
def createOutput(self):
"""
Generate output html file from the path containing chemkin and dictionary files.
"""
import rmgpy.tools.diff_models as diff_models
kwargs = {
'web': True,
'wd': self.path,
}
diff_models.execute(self.chemkin1, self.dict1, None, self.chemkin2,
self.dict2, None, **kwargs)
def check(name, chemkin, speciesDict):
"""
Compare the provided chemkin model to the
default chemkin model.
"""
filename_chemkin = os.path.split(chemkin)[-1]
filename_spcDict = os.path.split(speciesDict)[-1]
folder = os.path.join(os.getcwd(),'testing/check/', name)
chemkinOrig = os.path.join(folder,filename_chemkin)
speciesDictOrig = os.path.join(folder,filename_spcDict)
kwargs = {
'wd': os.getcwd(),
'web': True,
}
thermo, thermoOrig = None, None
commonSpecies, uniqueSpeciesTest, uniqueSpeciesOrig, commonReactions, uniqueReactionsTest, uniqueReactionsOrig = \
execute(chemkin, speciesDict, thermo, chemkinOrig, speciesDictOrig, thermoOrig, **kwargs)
errorModel = checkModel(commonSpecies, uniqueSpeciesTest, uniqueSpeciesOrig, commonReactions, uniqueReactionsTest, uniqueReactionsOrig)
errorSpecies = checkSpecies(commonSpecies, uniqueSpeciesTest, uniqueSpeciesOrig)
errorReactions = checkReactions(commonReactions, uniqueReactionsTest, uniqueReactionsOrig)
def test_identical_models(self):
folder = os.path.join(os.getcwd(), 'rmgpy/tools/data/diffmodels')
chemkin1 = os.path.join(folder, 'chem1.inp')
species_dict1 = os.path.join(folder, 'species_dictionary1.txt')
chemkin2 = os.path.join(folder, 'chem2.inp')
species_dict2 = os.path.join(folder, 'species_dictionary2.txt')
kwargs = {
'wd': folder,
}
execute(chemkin1, species_dict1, None, chemkin2, species_dict2, None, **kwargs)
shutil.rmtree(os.path.join(folder, 'species1'))
shutil.rmtree(os.path.join(folder, 'species2'))
os.remove(os.path.join(folder, 'diff.html'))
def check(name, benchChemkin, benchSpeciesDict, testChemkin, testSpeciesDict):
"""
Compare the tested model to the benchmark model.
"""
kwargs = {
'web': True,
}
testThermo, benchThermo = None, None
commonSpecies, uniqueSpeciesOrig, uniqueSpeciesTest, commonReactions, uniqueReactionsOrig, uniqueReactionsTest = \
execute(benchChemkin, benchSpeciesDict, benchThermo, testChemkin, testSpeciesDict, testThermo, **kwargs)
errorModel = checkModel(commonSpecies, uniqueSpeciesTest, uniqueSpeciesOrig, commonReactions, uniqueReactionsTest, uniqueReactionsOrig)
errorSpecies = checkSpecies(commonSpecies, uniqueSpeciesTest, uniqueSpeciesOrig)
errorReactions = checkReactions(commonReactions, uniqueReactionsTest, uniqueReactionsOrig)
def check(name, benchChemkin, benchSpeciesDict, testChemkin, testSpeciesDict):
"""
Compare the tested model to the benchmark model.
"""
kwargs = {
'web': True,
}
testThermo, benchThermo = None, None
commonSpecies, uniqueSpeciesTest, uniqueSpeciesOrig, commonReactions, uniqueReactionsTest, uniqueReactionsOrig = \
execute(benchChemkin, benchSpeciesDict, benchThermo, testChemkin, testSpeciesDict, testThermo, **kwargs)
errorModel = checkModel(commonSpecies, uniqueSpeciesTest, uniqueSpeciesOrig, commonReactions, uniqueReactionsTest, uniqueReactionsOrig)
errorSpecies = checkSpecies(commonSpecies, uniqueSpeciesTest, uniqueSpeciesOrig)
errorReactions = checkReactions(commonReactions, uniqueReactionsTest, uniqueReactionsOrig)
def check(name, benchChemkin, benchSpeciesDict, testChemkin, testSpeciesDict):
"""
Compare the tested model to the benchmark model.
"""
kwargs = {
'web': True,
}
test_thermo, bench_thermo = None, None
common_species, unique_species_orig, unique_species_test, common_reactions, unique_reactions_orig, unique_reactions_test = \
execute(benchChemkin, benchSpeciesDict, bench_thermo, testChemkin, testSpeciesDict, test_thermo, **kwargs)
error_model = checkModel(common_species, unique_species_test,
unique_species_orig, common_reactions,
unique_reactions_test, unique_reactions_orig)
error_species = checkSpecies(common_species, unique_species_test,
unique_species_orig)
error_reactions = checkReactions(common_reactions, unique_reactions_test,
unique_reactions_orig)
