def save_compare_html(outputDir,
chemkin_path1,
species_dict_path1,
chemkin_path2,
species_dict_path2,
read_comments1=True,
read_comments2=True):
"""
Saves a model comparison HTML file based on two sets of chemkin and species dictionary
files.
"""
model1 = ReactionModel()
model1.species, model1.reactions = load_chemkin_file(
chemkin_path1, species_dict_path1, read_comments=read_comments1)
model2 = ReactionModel()
model2.species, model2.reactions = load_chemkin_file(
chemkin_path2, species_dict_path2, read_comments=read_comments2)
common_reactions, unique_reactions1, unique_reactions2 = compare_model_reactions(
model1, model2)
common_species, unique_species1, unique_species2 = compare_model_species(
model1, model2)
output_path = outputDir + 'diff.html'
save_diff_html(output_path, common_species, unique_species1,
unique_species2, common_reactions, unique_reactions1,
unique_reactions2)
def execute(chemkin1, species_dict1, thermo1, chemkin2, species_dict2, thermo2,
**kwargs):
model1 = ReactionModel()
model1.species, model1.reactions = load_chemkin_file(chemkin1,
species_dict1,
thermo_path=thermo1)
model2 = ReactionModel()
model2.species, model2.reactions = load_chemkin_file(chemkin2,
species_dict2,
thermo_path=thermo2)
common_species, unique_species1, unique_species2 = compare_model_species(
model1, model2)
common_reactions, unique_reactions1, unique_reactions2 = compare_model_reactions(
model1, model2)
try:
diff_only = kwargs['diffOnly']
except KeyError:
diff_only = False
try:
common_diff_only = kwargs['commonDiffOnly']
except KeyError:
common_diff_only = False
if diff_only or common_diff_only:
common_species = [x for x in common_species if not identical_thermo(x)]
common_reactions = [
x for x in common_reactions if not identical_kinetics(x)
]
if common_diff_only:
unique_species1 = []
unique_species2 = []
unique_reactions1 = []
unique_reactions2 = []
try:
web = kwargs['web']
except KeyError:
web = False
if not web:
logging.info('{0:d} species were found in both models:'.format(
len(common_species)))
for spec1, spec2 in common_species:
logging.info(' {0!s}'.format(spec1))
if spec1.thermo and spec2.thermo:
spec1.molecule[0].get_symmetry_number()
logging.info(
' {0:7.2f} {1:7.2f} {2:7.2f} {3:7.2f} {4:7.2f} {5:7.2f} {6:7.2f} {7:7.2f} {8:7.2f}'
.format(
spec1.thermo.get_enthalpy(300) / 4184.,
spec1.thermo.get_entropy(300) / 4.184,
spec1.thermo.get_heat_capacity(300) / 4.184,
spec1.thermo.get_heat_capacity(400) / 4.184,
spec1.thermo.get_heat_capacity(500) / 4.184,
spec1.thermo.get_heat_capacity(600) / 4.184,
spec1.thermo.get_heat_capacity(800) / 4.184,
spec1.thermo.get_heat_capacity(1000) / 4.184,
spec1.thermo.get_heat_capacity(1500) / 4.184,
))
logging.info(
' {0:7.2f} {1:7.2f} {2:7.2f} {3:7.2f} {4:7.2f} {5:7.2f} {6:7.2f} {7:7.2f} {8:7.2f}'
.format(
spec2.thermo.get_enthalpy(300) / 4184.,
spec2.thermo.get_entropy(300) / 4.184,
spec2.thermo.get_heat_capacity(300) / 4.184,
spec2.thermo.get_heat_capacity(400) / 4.184,
spec2.thermo.get_heat_capacity(500) / 4.184,
spec2.thermo.get_heat_capacity(600) / 4.184,
spec2.thermo.get_heat_capacity(800) / 4.184,
spec2.thermo.get_heat_capacity(1000) / 4.184,
spec2.thermo.get_heat_capacity(1500) / 4.184,
))
logging.info(
'{0:d} species were only found in the first model:'.format(
len(unique_species1)))
for spec in unique_species1:
logging.info(' {0!s}'.format(spec))
logging.info(
'{0:d} species were only found in the second model:'.format(
len(unique_species2)))
for spec in unique_species2:
logging.info(' {0!s}'.format(spec))
logging.info('{0:d} reactions were found in both models:'.format(
len(common_reactions)))
for rxn1, rxn2 in common_reactions:
logging.info(' {0!s}'.format(rxn1))
if rxn1.kinetics and rxn2.kinetics:
logging.info(
' {0:7.2f} {1:7.2f} {2:7.2f} {3:7.2f} {4:7.2f} {5:7.2f} {6:7.2f} {7:7.2f}'
.format(
math.log10(rxn1.kinetics.get_rate_coefficient(
300, 1e5)),
math.log10(rxn1.kinetics.get_rate_coefficient(
400, 1e5)),
math.log10(rxn1.kinetics.get_rate_coefficient(
500, 1e5)),
math.log10(rxn1.kinetics.get_rate_coefficient(
600, 1e5)),
math.log10(rxn1.kinetics.get_rate_coefficient(
800, 1e5)),
math.log10(
rxn1.kinetics.get_rate_coefficient(1000, 1e5)),
math.log10(
rxn1.kinetics.get_rate_coefficient(1500, 1e5)),
math.log10(
rxn1.kinetics.get_rate_coefficient(2000, 1e5)),
))
logging.info(
' {0:7.2f} {1:7.2f} {2:7.2f} {3:7.2f} {4:7.2f} {5:7.2f} {6:7.2f} {7:7.2f}'
.format(
math.log10(rxn2.kinetics.get_rate_coefficient(
300, 1e5)),
math.log10(rxn2.kinetics.get_rate_coefficient(
400, 1e5)),
math.log10(rxn2.kinetics.get_rate_coefficient(
500, 1e5)),
math.log10(rxn2.kinetics.get_rate_coefficient(
600, 1e5)),
math.log10(rxn2.kinetics.get_rate_coefficient(
800, 1e5)),
math.log10(
rxn2.kinetics.get_rate_coefficient(1000, 1e5)),
math.log10(
rxn2.kinetics.get_rate_coefficient(1500, 1e5)),
math.log10(
rxn2.kinetics.get_rate_coefficient(2000, 1e5)),
))
logging.info(
'{0:d} reactions were only found in the first model:'.format(
len(unique_reactions1)))
for rxn in unique_reactions1:
logging.info(' {0!s}'.format(rxn))
logging.info(
'{0:d} reactions were only found in the second model:'.format(
len(unique_reactions2)))
for rxn in unique_reactions2:
logging.info(' {0!s}'.format(rxn))
logging.info("Saving output in diff.html")
try:
wd = kwargs['wd']
except KeyError:
wd = os.getcwd()
output_path = os.path.join(wd, 'diff.html')
save_diff_html(output_path, common_species, unique_species1,
unique_species2, common_reactions, unique_reactions1,
unique_reactions2)
logging.info("Finished!")
return common_species, unique_species1, unique_species2, common_reactions, unique_reactions1, unique_reactions2