HITRAN
Step 1, Species Properties
The HELIOS-K repository provides a file called Hitran_species.dat
.
This file contains all available species of the Hitran database. The
file format is:
Species ID, Abundance, Molecular Mass in g/mol, Q(296K), partition function file, gi, Isotopologue Formula
The same information can be found at
https://hitran.org/docs/iso-meta/
.
The species ID consitst of a two digits molecule ID and a one digit local isotopologue ID. Note that the local isotogologue ID can sometimes consist of non numerical values. e.g A or B,
For identifying a species, the molecule number and the isotopologue
number should be combinded, e.g. 01_1
for 1H2-16O or 01
for all
isotopogolues from H20.
The Hitran_species.dat
file can be recreated or updated with the
python code hitran2.py
.
Step 2, Download the files
The line list files must be downloaded manually from www.hitran.org`,
and note that it is necessary to register on the hitran homepage. To
download the files, select DataAcess and then Line-by-line. Select the
molecule id, select all isotopologues (single isotopologues can be
filtered later), leave wavenumber range blank, select .par
file and
store the file on your computer under the name Molecule-ID_hit16.par
,
e.g. 01_hit16.par for H2O.
Download all the necessary partition function files from Documentation/Isotogologues.
Step 3, create <species_name>.param
file and the binary files
All necessary files can be created with:
./hitran -M < molecule ID > -ISO < isotopologue ID > -in < line list name >
The <molecule ID>
is the two digit molecule number, e.g. 01
for
H2O. The <isotopologue ID>
is the hitran internal isotopologue
identifier, e.g. 1
for 1H2-16O. The <line list name>
is the name
that was given in the download section, e.g. hit16
.
Step 4, data path
Include the path of the directory, which contains the obtained binary
files, the *.txt
partition function files and the *.param
file to
the HELIOS-K param.dat
file under pathToData
.