Atomic and Molecular Data

DESPOTIC requires atomic and molecular data to work. This section describes how it handles these data, both on disk and in its internal workings.

The Local Database

DESPOTIC uses atomic and molecular data in the format specified by the Leiden Atomic and Molecular Database. The user can manually supply the required data files, but the more common use case is to access the data directly from LAMDA. When emitter data is required, DESPOTIC will attempt to guess the name of the required data file and download it automatically – see Emitters. When DESPOTIC downloads a file from LAMDA, it caches a local copy for future use. The next time the same emitter is used, unless DESPOTIC is given an explicit URL from which the file should be fetched, it will use the local copy instead of re-downloading the file from LAMDA. (However, see Keeping the Atomic and Molecular Data Up to Date.)

The location of the database is up to the user, and is specified through the environment variable $DESPOTIC_HOME. If this environment variable is set, LAMDA files will be places in the directory $DESPOTIC_HOME/LAMDA, and that is the default location that will be searched when a file is needed. If the environment variable $DESPOTIC_HOME is not set, DESPOTIC looks for files in a subdirectory LAMDA of the current working directory, and caches files in that directory if they are downloaded. It is recommended that users set a $DESPOTIC_HOME environment variable when working with DESPOTIC, so as to avoid downloading and caching multiple copies of LAMDA for different projects in different directories.

Keeping the Atomic and Molecular Data Up to Date

The data in LAMDA are updated regularly as new calculations or laboratory experiments are published. Some of these updates add new species, but some also provide improved data on species that are already in the database. DESPOTIC attempts to ensure that its locally cached data are up to date by putting an expiration date on them. By default, if DESPOTIC discovers that a given data file is more than six months old, it will re-download that file from LAMDA. This behavior can be overridden by manually specifying a file name, either in the cloud file (see Cloud Files) or when invoking the cloud.addEmitter or emitter.__init__ methods. Users can also force updates of the local database more frequently using the refreshLamda function – see refreshLamda.

DESPOTIC’s Internal Model for Atomic and Molecular Data

When it is running, DESPOTIC maintains a list of emitting species for which data have been read within the emitter module (see emitter). Whenever a new emitter is created, either for an existing cloud, for a new cloud being created, or as a free-standing object of the emitter class, DESPOTIC checks the emitter name against the central list. If the name is found in the list, DESPOTIC will simply use the stored data for that object rather than re-reading the file containing the data. This is done as an efficiency measure, and also to ensure consistency between emitters of the same species associated with different clouds. However, this model has some important consequences of which the user should be aware.

  1. Since data on level structure, collision rates, etc. (everything stored in the emitterData class – see emitterData) is shared between all emitters of the same name, and any alterations made to the data for one emitter will affect all others of the same name.
  2. It is not possible to have two emitters of the same name but with different data. Should a user desire to achieve this for some reason (e.g., to compare results computed using an older LAMDA file and a newer one), the way to achieve this is to give the two emitters different names, such as co_ver1 and co_ver2.
  3. Maintenance of a central emitter list affects how deepcopy and pickling operations operate on emitters. See emitterData for details.