def ingest(self, spectra='h-uuo'):
nist_download = download_ionization(spectra)
ionization_data = parse_ionization_data(nist_download)
for i, row in ionization_data.iterrows():
ion = Ion(ion_number=row.ion_number,
ionization_energy=row.ionization_energy)
ion.atom = self.atomic_db.session.query(Atom).filter_by(
atomic_number=row.atomic_number).one()
self.atomic_db.session.add(ion)
self.atomic_db.session.commit()
def test_ions(raw_ions, atomic_database):
ionization_string = \
raw_ions.set_index(['atomic_number', 'ion_number']).ix[(1,
0)][
'ionization_string'].strip()
energy = float(re.findall("\d+.\d+", ionization_string)[0])
testing.assert_almost_equal(energy, 13.5984, decimal=3)
ionization_data = parse_ionization_data(raw_ions)
assert list(ionization_data.columns._array_values()) == [u'atomic_number',
u'ion_number',
u'method',
u'ionization_energy',
u'ionization_energy_uncertainty']
ion_engery = ionization_data.set_index(['atomic_number',
'ion_number']).ix[(1,
0)][
'ionization_energy']
testing.assert_almost_equal(ion_engery)
NISTIonization(atomic_database).ingest()
atomic_databasesession.query(Ion).filter(and_(Ion.ion_number == 1, Atom.id \
== 1))