Create a nice encompasing species class

tsherwen / AC_tools

Module for working with global/regional Chemical Transport Model (CTM) output and observations

MIT License

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Create a nice encompasing species class #80

Closed BenNewsome closed 4 years ago

BenNewsome commented 7 years ago

Example PAN = Species('PAN') PAN.rmm = 20 PAN.name = CNMEPSLE (Chemistry...) PAN.LaTeX = CA$_2$OMNS PAN.InChI PAN.carbons = get_carbons(self.InChI)

The CSV format from MChem tools works ok enough to adapt.

BenNewsome commented 7 years ago

Have a property string allowing the ability to do the following:

print(PAN) $ PAN print(PAN.string) $PAN print(PAN.name) $ACTUAL_PAN_NAME_HERE...

tsherwen commented 4 years ago

Update to use the table from the GEOS-Chem species page on the wiki.

http://wiki.seas.harvard.edu/geos-chem/index.php/Species_in_GEOS-Chem

tsherwen commented 4 years ago

Fully implemented using new csv file generated from the GEOS-Chem wiki.

https://github.com/tsherwen/AC_tools/commit/b2925919ef9c062132d99f1e4de5507dbeaa6fa6

Attributes from Ben's initial implementation in MChem_tools included (e.g. InChI/similes) as well as columns (e.g. LaTeX) from other AC_tools functions.

processing on this CSV is currently done online and on a per species-based. This could be preprocessed to a CSV file to speed up class object creation in the future.