def get_rxn_strs(block_str, remove_bad_fits=False):
""" Parses all of the chemical equations and corresponding fitting
parameters in the reactions block of the mechanism input file
and stores them in a list.
:param block_str: raw string for the entire reactions block
:type block_str: str
:param remove_bad_fits: remove reactions with bad fits
:type remove_bad_fits: bool
:return rxn_strs: list of raw strings, one for each reaction
:rtype: list(str)
"""
if block_str.strip():
rxn_strs = headlined_sections(string=block_str.strip(),
headline_pattern=CHEMKIN_ARROW)
if remove_bad_fits:
rxn_strs = [
dstr for dstr in rxn_strs
if not any(string in dstr for string in BAD_STRS)
]
else:
rxn_strs = None
return rxn_strs
def test__string_alter():
""" test ioformat.headlined_sections
"""
head_secs = ioformat.headlined_sections(INI_STR, '=')
assert head_secs == [
'A + B = C + D 1.00 0.00 0.00 \n PLOG / 0.01 3.0E+8 2.0 100.0\n',
'A + D = E 2.00 0.00 0.00 \n\n! From Experiment',
'E = F 3.00 0.00 0.00 \n PLOG / 0.01 6.0 2.5 105\n\n'
]
def test__string_alter():
""" test ioformat.headlined_sections
test ioformat.remove_whitespace
test ioformat.remove_trail_whitespace
test ioformat.remove_comment_lines
"""
head_secs = ioformat.headlined_sections(INI_STR, '=')
assert head_secs == [
'A + B = C + D 1.00 0.00 0.00 \n PLOG / 0.01 3.0E+8 2.0 100.0\n',
'A + D = E 2.00 0.00 0.00 \n\n! From Experiment',
'E = F 3.00 0.00 0.00 \n PLOG / 0.01 6.0 2.5 105\n\n'
]
out_str = ioformat.remove_whitespace(INI_STR)
assert out_str == ('! From Theory\n'
'A + B = C + D 1.00 0.00 0.00\n'
'PLOG / 0.01 3.0E+8 2.0 100.0\n'
'A + D = E 2.00 0.00 0.00\n'
'! From Experiment\n'
'E = F 3.00 0.00 0.00\n'
'PLOG / 0.01 6.0 2.5 105\n')
out_str = ioformat.remove_trail_whitespace(INI_STR)
assert out_str == ('! From Theory\n'
'A + B = C + D 1.00 0.00 0.00\n'
' PLOG / 0.01 3.0E+8 2.0 100.0\n'
'A + D = E 2.00 0.00 0.00\n'
'! From Experiment\n'
'E = F 3.00 0.00 0.00\n'
' PLOG / 0.01 6.0 2.5 105\n')
out_str = ioformat.remove_comment_lines(INI_STR, '!')
assert out_str == ('\n'
'A + B = C + D 1.00 0.00 0.00 \n'
' PLOG / 0.01 3.0E+8 2.0 100.0\n'
'\n'
'A + D = E 2.00 0.00 0.00 \n'
'\n'
'\n'
'E = F 3.00 0.00 0.00 \n'
' PLOG / 0.01 6.0 2.5 105\n'
'\n'
'\n')
def data_strings(block_str):
""" Parse all of the NASA polynomials given in the thermo block
of the mechanism input file and stores them in a list.
:param block_str: string for thermo block
:type block_str: str
:return thm_strs: strings containing NASA polynomials for all species
:rtype: list(str)
"""
headline_pattern = (app.LINE_START + app.not_followed_by(
app.one_of_these([app.DIGIT, app.PLUS,
app.escape('=')])) +
app.one_or_more(app.NONNEWLINE) + app.escape('1') +
app.LINE_END)
thm_strs = headlined_sections(string=block_str.strip(),
headline_pattern=headline_pattern)
return thm_strs
def data_strings(block_str, remove_bad_fits=False):
""" Parses all of the chemical equations and corresponding fitting
parameters in the reactions block of the mechanism input file
and stores them in a list.
:param block_str: string for reactions block
:type block_str: str
:param remove_bad_fits: remove reactions with bad fits
:type remove_bad_fits: bool
:return rxn_dstrs: strings containing eqns and params for all reactions
:rtype: list(str)
"""
rxn_dstrs = headlined_sections(string=block_str.strip(),
headline_pattern=CHEMKIN_ARROW)
if remove_bad_fits:
rxn_dstrs = [
dstr for dstr in rxn_dstrs
if not any(string in dstr for string in BAD_STRS)
]
return rxn_dstrs
