BASEDIR = "/home/eric/Chemistry/calc.sgr/droplets/snapshot_method_dependence_4fs"
if args.file_operation == "save":
print("Trying to find output files...")
outputfiles = dict()
for CO2_type in CO2_types:
outputfiles[CO2_type] = dict()
for method in methods:
outputfiles[CO2_type][method] = dict()
for basis_set in basis_sets:
outputfiles[CO2_type][method][basis_set] = dict()
# hacky hack hack
for n_qm in (0, ):
outputfiles[CO2_type][method][basis_set][n_qm] = get_outputfiles_from_path(os.path.join(BASEDIR, "inputs_freq_{CO2_type}_0qm_{method}_{basis_set}".format(**locals())))
outputfiles[CO2_type][method][basis_set][n_qm] = filter_n_mm_into_dict(outputfiles[CO2_type][method][basis_set][n_qm])
with open('outputfiles.pypickle', 'wb') as picklefile:
pickle.dump(outputfiles, picklefile)
elif args.file_operation == "read":
print("Reading list of output files from: {}".format(os.path.abspath("outputfiles.pypickle")))
with open("outputfiles.pypickle", "rb") as picklefile:
outputfiles = pickle.load(picklefile)
elif args.file_operation == "none":
pass
else:
raise Exception
if args.parse_operation == "save":
print("Extracting valuable information from outputs...")
if args.debug:
print("Filtered lengths:")
print(len(outputs_freq_0qm))
print(len(outputs_freq_1qm))
print(len(outputs_freq_2qm))
print(len(outputs_freq_3qm))
print(len(outputs_freq_noCT_1qm))
print(len(outputs_freq_noCT_2qm))
print(len(outputs_freq_noCT_3qm))
print(len(outputs_eda_covp_1qm))
print(len(outputs_eda_covp_2qm))
print(len(outputs_eda_covp_3qm))
print("Filtering filenames by # of MM pairs...")
filenames_freq_0qm = filter_n_mm_into_dict(outputs_freq_0qm)
filenames_freq_1qm = filter_n_mm_into_dict(outputs_freq_1qm)
filenames_freq_2qm = filter_n_mm_into_dict(outputs_freq_2qm)
filenames_freq_3qm = filter_n_mm_into_dict(outputs_freq_3qm)
filenames_freq_noCT_1qm = filter_n_mm_into_dict(outputs_freq_noCT_1qm)
filenames_freq_noCT_2qm = filter_n_mm_into_dict(outputs_freq_noCT_2qm)
filenames_freq_noCT_3qm = filter_n_mm_into_dict(outputs_freq_noCT_3qm)
filenames_eda_covp_1qm = filter_n_mm_into_dict(outputs_eda_covp_1qm)
filenames_eda_covp_2qm = filter_n_mm_into_dict(outputs_eda_covp_2qm)
filenames_eda_covp_3qm = filter_n_mm_into_dict(outputs_eda_covp_3qm)
if args.parse_operation == "save":
print("Extracting valuable information from outputs...")
if args.parse_frequencies:
