def chemkin_format(self, gas=[], path=[]):
if not gas:
gas = self.gas
if not path:
path = self.path['Mech.ck']
soln2ck.write(gas, path, self.path['Cantera_Mech'])
def readin(args='none', **argv):
"""Main function for pyMARS
Parameters
----------
file:
Input mechanism file (ex. file='gri30.cti')
species:
Species to eliminate (ex. species='H, OH')
thermo:
Thermo data file if Chemkin format (ex. thermo= 'thermo.dat')
transport:
Transport data file if Chemkin format
plot:
plot ignition curve (ex. plot='y')
points:
print ignition point and sample range (ex. points='y')
writecsv:
write data to csv (ex. writecsv='y')
writehdf5:
write data to hdf5 (ex. writehdf5='y')
write_ai_times:
write autoignition times for each inital condition
run_drg:
Run DRG model reduction
run_drgep:
Run drgep model.
error:
Maximum ammount of error allowed.
keepers: list of strings
The string names of the species that should be kept in the model no matter what.
targets: list of strings
The string names of the species that should be used as target species.
Returns
-------
Converted mechanism file
Trimmed Solution Object
Trimmed Mechanism file
Examples
--------
readin(file='gri30.cti', plot='y', species='OH, H')
"""
class args():
#package from terminal use case
if args is not 'none':
plot = args.plot
points = args.points
writecsv = True
writehdf5 = True
data_file = args.file
thermo_file = args.thermo
transport_file = args.transport
run_drg = args.run_drg
conditions_file = args.conditions
convert = args.convert
error = args.error
run_drgep = args.run_drgep
write_ai_times = args.write_ai_times
target = 0
if args.species is None:
keepers = []
else:
keepers = [str(item) for item in args.species.split(',')]
#strip spaces
for i, sp in enumerate(keepers):
keepers[i] = sp.strip()
if args.target is None:
target = []
else:
target = [str(item) for item in args.target.split(',')]
#strip spaces
for i, sp in enumerate(target):
target[i] = sp.strip()
file_extension = os.path.splitext(args.data_file)[1]
if file_extension == ".cti" or file_extension == ".xml": #If the file is a Cantera file.
print("\nThis is a Cantera xml or cti file\n")
solution_object = ct.Solution(args.data_file)
#runs simulation once with additional features on
if args.plot is True or args.writecsv is True or args.points is True or args.writehdf5 is True or args.write_ai_times is True:
if os.path.exists('mass_fractions.hdf5'):
os.system('rm mass_fractions.hdf5')
if args.write_ai_times is True:
if os.path.exists('autoignition_times.txt'):
os.system('rm autoignition_times.txt')
print 'running simulation\n'
sim_result = autoignition_loop_control(solution_object, args, True)
if args.run_drg is True:
run_drg(args, solution_object)
if args.convert is True:
soln2ck.write(solution_object)
if args.run_drgep is True: #If the user wants to run drgep and specifies it as a command line argument.
run_drgep(args, solution_object)
elif file_extension == ".inp" or file_extension == ".dat" or file_extension == ".txt":
print("\n\nThis is a Chemkin file")
#convert file to cti
converted_file_name = convert(args.data_file, args.thermo_file,
args.transport_file)
else:
print("\n\nFile type not supported")
def readin(args='none', **argv):
"""Main function for pyMARS
Parameters
----------
file:
Input mechanism file (ex. file='gri30.cti')
species:
Species to eliminate (ex. species='H, OH')
thermo:
Thermo data file if Chemkin format (ex. thermo= 'thermo.dat')
transport:
Transport data file if Chemkin format
plot:
plot ignition curve (ex. plot='y')
points:
print ignition point and sample range (ex. points='y')
writecsv:
write data to csv (ex. writecsv='y')
writehdf5:
write data to hdf5 (ex. writehdf5='y')
run_drg:
Run DRG model reduction
Returns
-------
Converted mechanism file
Trimmed Solution Object
Trimmed Mechanism file
Examples
--------
readin(file='gri30.cti', plot='y', species='OH, H')
"""
class args():
#package from terminal use case
if args is not 'none':
plot = args.plot
points = args.points
writecsv = args.writecsv
writehdf5 = args.writehdf5
data_file = args.file
thermo_file = args.thermo
transport_file = args.transport
run_drg = args.run_drg
threshold_values = args.thresholds
conditions_file = args.conditions
convert = args.convert
if args.species is None:
exclusion_list = []
else:
exclusion_list = [
str(item) for item in args.species.split(',')
]
#strip spaces
for i, sp in enumerate(exclusion_list):
exclusion_list[i] = sp.strip()
file_extension = os.path.splitext(args.data_file)[1]
if file_extension == ".cti" or file_extension == ".xml":
print("\nThis is an Cantera xml or cti file\n")
solution_object = ct.Solution(args.data_file)
if args.plot is True or args.writecsv is True or args.points is True or args.writehdf5 is True:
print 'running sim'
sim_result = autoignition_loop_control(solution_object, args)
if args.run_drg is True:
new_solution_objects = drg_loop_control(solution_object, args)
os.system('rm production_rates.hdf5')
os.system('rm mass_fractions.hdf5')
drg_trimmed_file = soln2cti.write(new_solution_objects[1])
try:
os.system('rm production_rates.hdf5')
except Exception:
pass
if args.convert is True:
soln2ck.write(solution_object)
elif file_extension == ".inp" or file_extension == ".dat" or file_extension == ".txt":
print("\n\nThis is a Chemkin file")
#convert file to cti
converted_file_name = convert(args.data_file, args.thermo_file,
args.transport_file)
else:
print("\n\nFile type not supported")
import soln2ck
mech_name = 'Mech_test.inp'
path = {'main': Path(sys.argv[0]).parents[0].resolve()}
path['mech'] = path['main'] / mech_name
path['yaml_mech'] = path['main'] / 'generated_mech.yaml'
path['out'] = path['main'] / 'mech.ck'
# Define a gas mixture at a high temperature that will undergo a reaction:
surfaces = ck2yaml.convert_mech(path['mech'], phase_name='gas', out_name=path['yaml_mech'],
quiet=False, permissive=True)
try: # This test taken from ck2cti
print('Validating mechanism...', end='')
gas = ct.Solution(str(path['yaml_mech']))
for surfname in surfaces:
phase = ct.Interface(outName, surfname, [gas])
print('PASSED.')
except RuntimeError as e:
print('FAILED.')
print(e)
gas = ct.Solution(str(path['yaml_mech']))
print(gas.reaction(0).high_rate)
print(gas.reaction(0).low_rate)
soln2ck.write(gas, path['out'], path['yaml_mech'])
phase_name='gas', out_name=path['Cantera_Mech'], quiet=False, permissive=True)
try: # This test taken from ck2yaml
print('Validating mechanism...', end='')
gas = ct.Solution(str(path['Cantera_Mech']))
for surfname in surfaces:
phase = ct.Interface(outName, surfname, [gas])
print('PASSED.')
except RuntimeError as e:
print('FAILED.')
print(e)
gas = ct.Solution(str(path['Cantera_Mech']))
soln2ck.write(gas, str(Path.cwd() / 'mech.ck'), path['Cantera_Mech'])
quit()
remove_elements = ['O', 'N']
remove_species = []
for remove_element in remove_elements:
try:
ele_num = gas.element_index(remove_element)
for n in range(gas.n_species):
if gas.n_atoms(n, ele_num) > 0.0:
remove_species.append(gas.species_name(n))
except:
pass
# gas.n_atoms(0, element)
# remove_species = np.setdiff1d(gas.species_names, key_species)
if l < loss:
loss = l
best_reactions = reactions_new
best_factors = factors
best_taus = taus
write_reactions.write_reactions(best_reactions,
OUTPUT_REACTONS_FILE_NAME)
write_reactions.write_factors(best_factors, OUTPUT_FACTORS_FILE_NAME)
# use solution to save ck or cti file
if OUTPUT_CK:
gas = ct.Solution(thermo='IdealGas',
kinetics='GasKinetics',
species=species,
reactions=best_reactions)
soln2ck.write(gas)
if OUTPUT_CTI:
gas = ct.Solution(thermo='IdealGas',
kinetics='GasKinetics',
species=species,
reactions=best_reactions)
soln2cti.write(gas)
t_iteration_1 = time.time()
#print('Counter: %d, Loss: %.5f, Time cost: %.2f s' % (counter, loss, (t_iteration_1 - t_iteration_0)))
num_space = 5 - len(str(counter))
print('Counter:%s%d, Loss: %.5f, Time cost: %.2f s' %
(num_space * ' ', counter, loss, (t_iteration_1 - t_iteration_0)))
# end metrics
if loss <= MIN_LOSS or counter >= MAX_GAUSS:
def readin(args='none', **argv):
"""Main function for pyMARS
Parameters
----------
file:
Input mechanism file (ex. file='gri30.cti')
species:
Species to eliminate (ex. species='H, OH')
thermo:
Thermo data file if Chemkin format (ex. thermo= 'thermo.dat')
transport:
Transport data file if Chemkin format
plot:
plot ignition curve (ex. plot='y')
points:
print ignition point and sample range (ex. points='y')
writecsv:
write data to csv (ex. writecsv='y')
writehdf5:
write data to hdf5 (ex. writehdf5='y')
run_drg:
Run DRG model reduction
Returns
-------
Converted mechanism file
Trimmed Solution Object
Trimmed Mechanism file
Examples
--------
readin(file='gri30.cti', plot='y', species='OH, H')
"""
class args():
#package from terminal use case
if args is not 'none':
plot = args.plot
points = args.points
writecsv = args.writecsv
writehdf5 = args.writehdf5
data_file= args.file
thermo_file = args.thermo
transport_file = args.transport
run_drg = args.run_drg
threshold_values = args.thresholds
conditions_file = args.conditions
convert = args.convert
if args.species is None:
exclusion_list = []
else:
exclusion_list = [str(item) for item in args.species.split(',')]
#strip spaces
for i, sp in enumerate(exclusion_list):
exclusion_list[i]=sp.strip()
file_extension= os.path.splitext(args.data_file)[1]
if file_extension == ".cti" or file_extension == ".xml":
print("\nThis is an Cantera xml or cti file\n")
solution_object = ct.Solution(args.data_file)
if args.plot is True or args.writecsv is True or args.points is True or args.writehdf5 is True:
print 'running sim'
sim_result = autoignition_loop_control(solution_object, args)
if args.run_drg is True:
new_solution_objects = drg_loop_control(solution_object, args)
os.system('rm production_rates.hdf5')
os.system('rm mass_fractions.hdf5')
drg_trimmed_file = soln2cti.write(new_solution_objects[1])
try:
os.system('rm production_rates.hdf5')
except Exception:
pass
if args.convert is True:
soln2ck.write(solution_object)
elif file_extension == ".inp" or file_extension == ".dat" or file_extension == ".txt":
print("\n\nThis is a Chemkin file")
#convert file to cti
converted_file_name = convert(args.data_file, args.thermo_file, args.transport_file)
else:
print("\n\nFile type not supported")