# Get the job path and load the dcts
if len(sys.argv) > 1:
JOB_PATH = sys.argv[1]
print(f'The job path is {JOB_PATH}')
elif len(sys.argv) == 1:
JOB_PATH = os.getcwd()
print(f'No job path input; using the current directory, {JOB_PATH}')
SPC_THERM_DCTS = ckin_parser.load_spc_therm_dcts(THERMO_FILENAMES, JOB_PATH,
TEMPS)
SPC_DCTS = spc_parser.load_spc_dcts(SPC_CSV_FILENAMES, JOB_PATH)
# Get the algn_spc_therm_dct
ALGN_SPC_THERM_DCT = compare.get_algn_spc_therm_dct(
SPC_THERM_DCTS,
SPC_DCTS,
remove_loners=REMOVE_LONERS,
write_file=WRITE_FILE)
# Get the combined spc_dct (used for including SMILES and InChis)
COMB_SPC_DCT = compare.get_mult_comb_spc_dct(SPC_DCTS)
# Run the plotter
FIGS = plot_thermo.build_plots(ALGN_SPC_THERM_DCT,
spc_dct=COMB_SPC_DCT,
mech_names=MECH_NAMES,
sort=SORT,
sort_instr=SORT_INSTR,
sort_temp=SORT_TEMP)
util.build_pdf(FIGS, filename=OUTPUT_FILENAME, path=JOB_PATH)
# RUN FUNCTIONS; DON'T CHANGE THIS
# Get the job path and load the dcts
if len(sys.argv) > 1:
JOB_PATH = sys.argv[1]
print(f'The job path is {JOB_PATH}')
elif len(sys.argv) == 1:
JOB_PATH = os.getcwd()
print(f'No job path input; using the current directory, {JOB_PATH}')
rxn_ktp_dcts = ckin_parser.load_rxn_ktp_dcts(mech_filenames, JOB_PATH,
TEMPS_LST, pressures)
spc_therm_dcts = ckin_parser.load_spc_therm_dcts(
thermo_filenames, JOB_PATH, TEMPS_LST[0]) # NOTE: taking first entry
spc_dcts = spc_parser.load_spc_dcts(spc_csv_filenames, JOB_PATH)
# Get the algn_rxn_ktp_dct
TEMPS = TEMPS_LST[0] # function receives a single Numpy array of temps
algn_rxn_ktp_dct = compare.get_algn_rxn_ktp_dct(rxn_ktp_dcts,
spc_therm_dcts,
spc_dcts,
TEMPS,
rev_rates=rev_rates,
remove_loners=remove_loners,
write_file=write_file)
# Run the plotter
figs = plot_rates.build_plots(algn_rxn_ktp_dct,
mech_names=mech_nicknames,
ratio_sort=bool(sort_method == 'ratios'))
util.build_pdf(figs, filename=output_filename, path=JOB_PATH)
def test_build_plots_ratio_sort():
""" Test the build_plots function with sorting by ratio
"""
figs = rates.build_plots(ALGN_RXN_KTP_DCT, ratio_sort=True)
build_pdf(figs, FILENAME, TMP_DIR)
def test_build_plots():
""" Test the build_plots function
"""
figs = thermo.build_plots(ALGN_SPC_THERM_DCT)
build_pdf(figs, FILENAME, TMP_DIR)
def test_build_plots():
""" Test the build_plots function
"""
figs = rates.build_plots(ALGN_RXN_KTP_DCT)
build_pdf(figs, FILENAME, TMP_DIR)