2022-02-24T13:25:12Z
500
Splatalogue CASA LineTAP
This is a rendering of the `CASA Offline Splatalogue`_ in
a draft LineTAP, mainly intended to enable verification of the standard.
This is not recommended for production yet. In particular, many
InChIs are known wrong, and we have skipped several hundred lines
because we did have no InChIs for their species at all.
.. _CASA Offline Splatalogue: https://safe.nrao.edu/wiki/bin/view/ALMA/CASA_Offline_Splat_list
spectral-line-identification
atomic-physics
molecular-physics
Brogan, C.; Remijan, A. J. ; Markwick-Kemper, A.
2007AAS...21113211R
Research
Catalog
Radio
Millimeter
Infrared
Spltlg radio
//linetap#table-0
nrao_formula: species, common_name: chem_name
{}
# we identify species by their formula. That's not
# foolproof but good enough for this particular application.
with open(
rd.getAbsPath("res/species-key.txt"),
encoding="utf-8") as src:
for ln in src:
try:
formula, human, _, inchi, inchiKey, molw =\
ln.split("\t")
# if you ever add to the following code, go use
# a proper inchi parser.
if '/q+1' in inchi:
charge = 1
elif '/q-1' in inchi:
charge = -1
else:
charge = 0
KNOWN_SPECIES[formula
] = human, inchi, inchiKey, molw, charge
except ValueError:
raise Exception(f"Bad species-key: {ln}")
@commmon_name, @inchi, @inchikey, @molweight, @charge =\
KNOWN_SPECIES[@species]
"src"
{
"CDMS": "2005JMoSt.742..215M",
"JPL": "1998JQSRT..60..883P",
"SLAIM":
"https://physics.nist.gov/cgi-bin/micro/table5/start.pl",
}
10**float(@einstein_a)
@inchi
@inchikey
@charge
@src
float(@e_lower)*BOLTZMANN_K
float(@e_upper)*BOLTZMANN_K
@molweight
None
@species+" "+@quantnr
LIGHT_C/(float(@restfreq)*1e9)*1e10
/tap/sync
rows = self.getVOTableRows()
self.assertEqual(len(rows), 1)
row = rows[0]
self.assertEqual(row["title"],
'NO J=11/2,&Omega=1/2,F=11/2+-9/2-')
self.assertAlmostEqual(row["vacuum_wavelength"]/1480361547., 1)
self.assertEqual(row["mass_number"], 30)
self.assertAlmostEqual(row["upper_energy"], 1.1632014767066e-21)
self.assertEqual(row["inchikey"], "MWUXSHHQAYIFBG-UHFFFAOYSA-N")
self.assertEqual(row["line_reference"], "1998JQSRT..60..883P")
self.assertAlmostEqual(row["einstein_a"], 5.772979296482345e-16)