m_bs_qm_frequencies, m_bs_qm_intensities, m_bs_qm_snapnums_f = get_CO2_frequencies_d(outputfiles[CO2_type][method][basis_set][n_qm], do_4fs=True)
frequencies[CO2_type][method][basis_set][n_qm] = m_bs_qm_frequencies
intensities[CO2_type][method][basis_set][n_qm] = m_bs_qm_intensities
snapnums_f[CO2_type][method][basis_set][n_qm] = m_bs_qm_snapnums_f
print("Parsing dipoles...")
for CO2_type in CO2_types:
dipoles[CO2_type] = dict()
snapnums_d[CO2_type] = dict()
for method in methods:
dipoles[CO2_type][method] = dict()
snapnums_d[CO2_type][method] = dict()
for basis_set in outputfiles[CO2_type][method]:
dipoles[CO2_type][method][basis_set] = dict()
snapnums_d[CO2_type][method][basis_set] = dict()
for n_qm in (0, ):
m_bs_qm_dipoles, m_bs_qm_snapnums_d = get_dipoles_d(outputfiles[CO2_type][method][basis_set][n_qm])
dipoles[CO2_type][method][basis_set][n_qm] = m_bs_qm_dipoles
snapnums_d[CO2_type][method][basis_set][n_qm] = m_bs_qm_snapnums_d
with open('frequencies.pypickle', 'wb') as picklefile:
pickle.dump(frequencies, picklefile)
with open('intensities.pypickle', 'wb') as picklefile:
pickle.dump(intensities, picklefile)
with open('dipoles.pypickle', 'wb') as picklefile:
pickle.dump(dipoles, picklefile)
with open('snapnums_frequencies.pypickle', 'wb') as picklefile:
pickle.dump(snapnums_f, picklefile)
with open('snapnums_dipoles.pypickle', 'wb') as picklefile:
pickle.dump(snapnums_d, picklefile)
elif args.parse_operation == "read":
print("Reading frequency data from: {}".format(os.path.abspath('frequencies.pypickle')))
with open('frequencies.pypickle', 'wb') as picklefile:
pickle.dump(frequencies_CO2_d, picklefile)
with open('intensities.pypickle', 'wb') as picklefile:
pickle.dump(intensities_CO2_d, picklefile)
with open('frequencies_noCT.pypickle', 'wb') as picklefile:
pickle.dump(frequencies_noCT_CO2_d, picklefile)
with open('intensities_noCT.pypickle', 'wb') as picklefile:
pickle.dump(intensities_noCT_CO2_d, picklefile)
with open('snapnums_frequencies.pypickle', 'wb') as picklefile:
pickle.dump(snapnums_frequencies_d, picklefile)
with open('snapnums_frequencies_noCT.pypickle', 'wb') as picklefile:
pickle.dump(snapnums_frequencies_noCT_d, picklefile)
if args.parse_dipoles:
print("Parsing dipoles...")
dipoles_0qm, snapnums_dipoles_0qm = get_dipoles_d(filenames_freq_0qm)
dipoles_1qm, snapnums_dipoles_1qm = get_dipoles_d(filenames_freq_1qm)
dipoles_2qm, snapnums_dipoles_2qm = get_dipoles_d(filenames_freq_2qm)
dipoles_3qm, snapnums_dipoles_3qm = get_dipoles_d(filenames_freq_3qm)
dipoles_d = {
0: dipoles_0qm,
1: dipoles_1qm,
2: dipoles_2qm,
3: dipoles_3qm,
}
snapnums_dipoles_d = {
0: snapnums_dipoles_0qm,
1: snapnums_dipoles_1qm,
2: snapnums_dipoles_2qm,
3: snapnums_dipoles_3qm,
}
