class TestCanteraOutput(unittest.TestCase):
def setUp(self):
self.chemkin_files = {
"""ELEMENTS
H
D /2.014/
T /3.016/
C
CI /13.003/
O
OI /18.000/
N
END
SPECIES
ethane(1)
CH3(4)
END
THERM ALL
300.000 1000.000 5000.000
ethane(1) H 6 C 2 G100.000 5000.000 954.52 1
4.58987205E+00 1.41507042E-02-4.75958084E-06 8.60284590E-10-6.21708569E-14 2
-1.27217823E+04-3.61762003E+00 3.78032308E+00-3.24248354E-03 5.52375224E-05 3
-6.38573917E-08 2.28633835E-11-1.16203404E+04 5.21037799E+00 4
CH3(4) H 3 C 1 G100.000 5000.000 1337.62 1
3.54144859E+00 4.76788187E-03-1.82149144E-06 3.28878182E-10-2.22546856E-14 2
1.62239622E+04 1.66040083E+00 3.91546822E+00 1.84153688E-03 3.48743616E-06 3
-3.32749553E-09 8.49963443E-13 1.62856393E+04 3.51739246E-01 4
END
REACTIONS KCAL/MOLE MOLES
CH3(4)+CH3(4)=ethane(1) 8.260e+17 -1.400 1.000
END
""":
True,
"""ELEMENTS
CI /13.003/
O
OI /18.000/
N
END
SPECIES
ethane(1)
CH3(4)
END
THERM ALL
300.000 1000.000 5000.000
ethane(1) H 6 C 2 G100.000 5000.000 954.52 1
4.58987205E+00 1.41507042E-02-4.75958084E-06 8.60284590E-10-6.21708569E-14 2
-1.27217823E+04-3.61762003E+00 3.78032308E+00-3.24248354E-03 5.52375224E-05 3
-6.38573917E-08 2.28633835E-11-1.16203404E+04 5.21037799E+00 4
CH3(4) H 3 C 1 G100.000 5000.000 1337.62 1
3.54144859E+00 4.76788187E-03-1.82149144E-06 3.28878182E-10-2.22546856E-14 2
1.62239622E+04 1.66040083E+00 3.91546822E+00 1.84153688E-03 3.48743616E-06 3
-3.32749553E-09 8.49963443E-13 1.62856393E+04 3.51739246E-01 4
END
REACTIONS KCAL/MOLE MOLES
CH3(4)+CH3(4)=ethane(1) 8.260e+17 -1.400 1.000
END
""":
False,
"""ELEMENTS
H
D /2.014/
T /3.016/
C
CI /13.003/
O
OI /18.000/
N
END
SPECIES
ethane(1)
CH3(4)
END
THERM ALL
300.000 1000.000 5000.000
ethane(1) H 6 C 2 G100.000 5000.000 954.52 1
4.58987205E+00 1.41507042E-02-4.75958084E-06 8.60284590E-10-6.21708569E-14 2
-1.27217823E+04-3.61762003E+00 3.78032308E+00-3.24248354E-03 5.52375224E-05 3
-6.38573917E-08 2.28633835E-11-1.16203404E+04 5.21037799E+00 4
END
REACTIONS KCAL/MOLE MOLES
CH3(4)+CH3(4)=ethane(1) 8.260e+17 -1.400 1.000
END
""":
False,
}
self.rmg = RMG()
self.dir_name = 'temp_dir_for_testing'
self.rmg.output_directory = os.path.join(originalPath, self.dir_name)
self.tran_dat = '''
! Species Shape LJ-depth LJ-diam DiplMom Polzblty RotRelaxNum Data
! Name Index epsilon/k_B sigma mu alpha Zrot Source
ethane(1) 2 252.301 4.302 0.000 0.000 1.500 ! GRI-Mech
CH3(4) 2 144.001 3.800 0.000 0.000 0.000 ! GRI-Mech
'''
def tearDown(self):
os.chdir(originalPath)
# try to remove the tree. If testChemkinToCanteraConversion properly
# ran, the files should already be removed.
try:
shutil.rmtree(self.dir_name)
except OSError:
pass
# go back to the main RMG-Py directory
os.chdir('..')
def test_chemkin_to_cantera_conversion(self):
"""
Tests that good and bad chemkin files raise proper exceptions
"""
from cantera.ck2cti import InputParseError
for ck_input, works in self.chemkin_files.items():
os.chdir(originalPath)
os.mkdir(self.dir_name)
os.chdir(self.dir_name)
f = open('chem001.inp', 'w')
f.write(ck_input)
f.close()
f = open('tran.dat', 'w')
f.write(self.tran_dat)
f.close()
if works:
self.rmg.generate_cantera_files(
os.path.join(os.getcwd(), 'chem001.inp'))
else:
with self.assertRaises(InputParseError):
self.rmg.generate_cantera_files(
os.path.join(os.getcwd(), 'chem001.inp'))
# clean up
os.chdir(originalPath)
shutil.rmtree(self.dir_name)
