Let's move the global rmgpy.rmg.main.solvent? But whereto?

[nickvandewiele]

In https://github.com/GreenGroup/RMG-Py/commit/3e508dc3a95e2bc40e8a7f379e6b5a26ca1afaf3#commitcomment-10854047

there is a consensus that checking for the solvent setting should be done differently.

Where is rmgpy.rmg.main.solvent used?

Only twice in rmgpy.data.thermo.ThermoDatabase.

What does this rmgpy.rmg.main.solvent embody?

It is a string that shows that this is an RMG simulation in the liquid phase, and it contains the name of the solvent. rmgpy.rmg.main.solvent is only used as follows:

if rmgpy.rmg.main.solvent is not None:
 ...

The value of the string is never used in ThermoDatabase.

Why is rmgpy.rmg.main.solvent used ThermoDatabase?

It is used in the method that retrieves thermoData for a parameter species from a thermo library:

def getThermoDataFromLibraries(self, species, ...):
 ...

We want to avoid finding the thermo of a gas phase species, when in fact you are interested in the thermo of a species in the liquid phase. Therefore, we need to retain only those libraries that have liquid thermo stored.

What is annoying about the current design?

• If we want to use the ThermoDatabase, we are forced to have global variable, rmgpy.rmg.main.solvent, exist at runtime. That requires us to have the RMG() object exist at runtime.
• We have a dependency to a module (rmgpy.rmg.main) that is higher in hierarchy than the module of ThermoDatabase.

  Where should we put rmgpy.rmg.main.solvent instead?

• In an object that exists when ThermoDatabase exists at runtime?
• In an object that stores global settings?
• In a location that relates to the intended application, like rmgpy.data.solvation?

[github-actions[bot]]

This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days.