def test_arr():
""" Tests the Arrhenius writer
"""
ref_ckin_str1 = ('REACTIONS CAL/MOLE MOLES\n\n'
'! Block comment\n\n'
'! Comment\n'
'H+O2=OH+O 1.000E+15 0.000 25000 ! Comment\n'
'! Comment\n\n\n\n'
'END\n\n')
ref_ckin_str2 = ('REACTIONS CAL/MOLE MOLES\n\n'
'! Block comment\n\n'
'! Comment\n'
'H+O2=OH+O 1.000E+15 0.000 25000 ! Comment\n'
'DUP\n'
'H+O2=OH+O 1.000E+15 0.000 25000\n'
'DUP\n'
'! Comment\n\n\n\n'
'END\n\n')
ref_ckin_str3 = (
'REACTIONS CAL/MOLE MOLES\n\n'
'H+O2=OH+O 1.000E+15 0.000 25000\n'
' N2/1.400/ AR/1.000/ \n\n\n\n' # note three spaces before \n
'END\n\n')
ckin_str1 = writer(ARR_RXN_PARAM_DCT, rxn_cmts_dct=RXN_CMTS_DCT1)
ckin_str2 = writer(DUP_ARR_RXN_PARAM_DCT, rxn_cmts_dct=RXN_CMTS_DCT1)
ckin_str3 = writer(COLLID_ARR_RXN_PARAM_DCT)
assert ckin_str1 == ref_ckin_str1
assert ckin_str2 == ref_ckin_str2
assert ckin_str3 == ref_ckin_str3
def _get_strs(rxn_param_dct):
""" Gets two strs after passing a rxn_param_dct through
the writer and reader
"""
first_str = writer(rxn_param_dct)
new_rxn_param_dct = parser(first_str, 'cal/mole', 'moles')
second_str = writer(new_rxn_param_dct)
return first_str, second_str
def test__thermo_read_write():
""" Tests the chemkin_io parsing and writing for thermo
"""
# Run the writer
thermo_str = writer(SPC_NASA7_DCT)
# Run the parser
new_spc_nasa7_dct = parser(thermo_str)
# Run the writer again on the new spc_nasa7_dct
new_thermo_str = writer(new_spc_nasa7_dct)
assert thermo_str == new_thermo_str
def test_lind():
""" Tests the Lindemann writer
"""
ref_ckin_str = ('REACTIONS CAL/MOLE MOLES\n\n'
'H+O2(+N2)=OH+O(+N2) 1.000E+12 1.500 50000\n'
' LOW / 1.000E+12 1.500 50000 /\n'
' AR/1.400/ N2/1.700/ \n\n\n\nEND\n\n')
ckin_str = writer(LIND_RXN_PARAM_DCT)
assert ckin_str == ref_ckin_str
def test_troe():
""" Tests the Troe writer
"""
ref_ckin_str = (
'REACTIONS CAL/MOLE MOLES\n\n'
'H+O2(+N2)=OH+O(+N2) 1.000E+12 1.500 50000\n'
' LOW / 1.000E+12 1.500 50000 /\n'
' TROE / 1.500E+00 8.000E+03 1.000E+02 1.000E+03 /\n'
' AR/1.400/ N2/1.700/ \n\n\n\nEND\n\n')
ckin_str = writer(TROE_RXN_PARAM_DCT)
assert ckin_str == ref_ckin_str
def test_plog():
""" Tests the PLOG writer
"""
ref_ckin_str = (
'REACTIONS CAL/MOLE MOLES\n\n'
'H+O2=OH+O 1.000E+15 0.000 25000\n'
' PLOG /1.000E-01 1.000E+15 0.000 25000 /\n'
' PLOG /1.000E+00 1.000E+15 0.000 25000 /\n'
' PLOG /1.000E+00 1.000E+15 0.000 25000 /\n'
' PLOG /1.000E+02 1.000E+15 0.000 25000 /\n\n\n\nEND\n\n')
ckin_str = writer(PLOG_RXN_PARAM_DCT)
assert ckin_str == ref_ckin_str
def test_cheb():
""" Tests the Chebyshev writer
"""
ref_ckin_str = (
'REACTIONS CAL/MOLE MOLES\n\n'
'H+O2(+N2)=OH+O(+N2) 1.000E+00 0.000 0\n'
' TCHEB/ 500.00 2000.00 /\n'
' PCHEB/ 0.03 100.00 /\n'
' CHEB / 6 4 /\n'
' CHEB / -1.620E+01 -1.183E-01 -5.423E-02 -1.476E-02 /\n'
' CHEB / 2.578E+00 1.614E-01 7.359E-02 1.880E-02 /\n'
' CHEB / 1.068E-01 -7.235E-02 -2.733E-02 -3.778E-03 /\n'
' CHEB / 3.955E-02 1.207E-02 3.402E-04 -2.695E-03 /\n'
' CHEB / 8.557E-03 4.345E-03 3.670E-03 1.608E-03 /\n'
' CHEB / 8.599E-04 -1.758E-03 -7.502E-04 7.396E-07 /\n\n\n\n'
'END\n\n')
ckin_str = writer(CHEB_RXN_PARAM_DCT)
assert ckin_str == ref_ckin_str
def test__write_spc_names():
""" Tests the species names writing
"""
spc_str = writer(SPC_IDENT_DCT)
assert spc_str == SPC_NAMES_STRING_1
def test__elements_write():
""" test chemkin_io.writer.mechanism.elements block
"""
elem_str = writer(ELEM_TUPLE)
assert elem_str == ELEM_STR
def test_dups():
""" Tests the writing of duplicates
"""
ref_ckin_str1 = ('REACTIONS CAL/MOLE MOLES\n\n'
'H+O2(+N2)=OH+O(+N2) 1.000E+15 0.000 25000\n'
' PLOG / 1.000E-01 1.000E+15 0.000 25000 /\n'
' PLOG / 1.000E+00 1.000E+15 0.000 25000 /\n'
' PLOG / 1.000E+00 1.000E+15 0.000 25000 /\n'
' PLOG / 1.000E+02 1.000E+15 0.000 25000 /\n'
'DUP\n'
'H+O2(+N2)=OH+O(+N2) 1.000E+15 0.000 25000\n'
' PLOG / 1.000E-01 1.000E+15 0.000 25000 /\n'
' PLOG / 1.000E+00 1.000E+15 0.000 25000 /\n'
' PLOG / 1.000E+00 1.000E+15 0.000 25000 /\n'
' PLOG / 1.000E+02 1.000E+15 0.000 25000 /\n'
'DUP\n\n\n\nEND\n\n')
ref_ckin_str2 = (
'REACTIONS CAL/MOLE MOLES\n\n'
'H+O2(+N2)=OH+O(+N2) 1.000E+15 0.000 25000\n'
' PLOG / 1.000E-01 1.000E+15 0.000 25000 /\n'
' PLOG / 1.000E+00 1.000E+15 0.000 25000 /\n'
' PLOG / 1.000E+00 1.000E+15 0.000 25000 /\n'
' PLOG / 1.000E+02 1.000E+15 0.000 25000 /\n'
'DUP\n'
'H+O2(+N2)=OH+O(+N2) 1.000E+00 0.000 0\n'
' TCHEB/ 500.00 2000.00 /\n'
' PCHEB/ 0.03 100.00 /\n'
' CHEB / 6 4 /\n'
' CHEB / -1.620E+01 -1.183E-01 -5.423E-02 -1.476E-02 /\n'
' CHEB / 2.578E+00 1.614E-01 7.359E-02 1.880E-02 /\n'
' CHEB / 1.068E-01 -7.235E-02 -2.733E-02 -3.778E-03 /\n'
' CHEB / 3.955E-02 1.207E-02 3.402E-04 -2.695E-03 /\n'
' CHEB / 8.557E-03 4.345E-03 3.670E-03 1.608E-03 /\n'
' CHEB / 8.599E-04 -1.758E-03 -7.502E-04 7.396E-07 /\n'
'DUP\n\n\n\nEND\n\n')
ref_ckin_str3 = (
'REACTIONS CAL/MOLE MOLES\n\n'
'H+O2(+N2)=OH+O(+N2) 1.000E+00 0.000 0\n'
' TCHEB/ 500.00 2000.00 /\n'
' PCHEB/ 0.03 100.00 /\n'
' CHEB / 6 4 /\n'
' CHEB / -1.620E+01 -1.183E-01 -5.423E-02 -1.476E-02 /\n'
' CHEB / 2.578E+00 1.614E-01 7.359E-02 1.880E-02 /\n'
' CHEB / 1.068E-01 -7.235E-02 -2.733E-02 -3.778E-03 /\n'
' CHEB / 3.955E-02 1.207E-02 3.402E-04 -2.695E-03 /\n'
' CHEB / 8.557E-03 4.345E-03 3.670E-03 1.608E-03 /\n'
' CHEB / 8.599E-04 -1.758E-03 -7.502E-04 7.396E-07 /\n'
'DUP\n'
'H+O2(+N2)=OH+O(+N2) 1.000E+00 0.000 0\n'
' TCHEB/ 500.00 2000.00 /\n'
' PCHEB/ 0.03 100.00 /\n'
' CHEB / 6 4 /\n'
' CHEB / -1.620E+01 -1.183E-01 -5.423E-02 -1.476E-02 /\n'
' CHEB / 2.578E+00 1.614E-01 7.359E-02 1.880E-02 /\n'
' CHEB / 1.068E-01 -7.235E-02 -2.733E-02 -3.778E-03 /\n'
' CHEB / 3.955E-02 1.207E-02 3.402E-04 -2.695E-03 /\n'
' CHEB / 8.557E-03 4.345E-03 3.670E-03 1.608E-03 /\n'
' CHEB / 8.599E-04 -1.758E-03 -7.502E-04 7.396E-07 /\n'
'DUP\n\n\n\nEND\n\n')
ref_ckin_str4 = (
'REACTIONS CAL/MOLE MOLES\n\n'
'H+O2(+N2)=OH+O(+N2) 1.000E+12 1.500 50000\n'
' LOW / 1.000E+12 1.500 50000 /\n'
' TROE / 1.500E+00 8.000E+03 1.000E+02 1.000E+03 /\n'
' AR/1.400/ N2/1.700/ \n'
'DUP\n'
'H+O2(+N2)=OH+O(+N2) 1.000E+12 1.500 50000\n'
' LOW / 1.000E+12 1.500 50000 /\n'
' TROE / 1.500E+00 8.000E+03 1.000E+02 1.000E+03 /\n'
' AR/1.400/ N2/1.700/ \n'
'DUP\n\n\n\nEND\n\n')
ref_ckin_str5 = (
'REACTIONS CAL/MOLE MOLES\n\n'
'H+O2(+N2)=OH+O(+N2) 1.000E+12 1.500 50000\n'
' LOW / 1.000E+12 1.500 50000 /\n'
' AR/1.400/ N2/1.700/ \n'
'DUP\n'
'H+O2(+N2)=OH+O(+N2) 1.000E+12 1.500 50000\n'
' LOW / 1.000E+12 1.500 50000 /\n'
' AR/1.400/ N2/1.700/ \n'
'DUP\n\n\n\nEND\n\n')
ckin_str1 = writer(DUP_PLOG_RXN_PARAM_DCT)
ckin_str2 = writer(DUP_PLOG_CHEB_RXN_PARAM_DCT)
ckin_str3 = writer(DUP_CHEB_RXN_PARAM_DCT)
ckin_str4 = writer(DUP_TROE_RXN_PARAM_DCT)
ckin_str5 = writer(DUP_LIND_RXN_PARAM_DCT)
assert ckin_str1 == ref_ckin_str1
assert ckin_str2 == ref_ckin_str2
assert ckin_str3 == ref_ckin_str3
assert ckin_str4 == ref_ckin_str4
assert ckin_str5 == ref_ckin_str5