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Setting temperature #29

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carrascomj opened this issue Feb 16, 2024 · 0 comments
Open

Setting temperature #29

carrascomj opened this issue Feb 16, 2024 · 0 comments

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@carrascomj
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Is your feature related to a problem? Please describe it.

I would like to change the temperature for the calculation of $\Delta G_f$. As far as I understand, right now it uses the default temperature 298.15K.

Describe the solution you would like.

It can be added to one of the input dictionaries that are supplied for the tmodel construction, or to a new one.

comp_info = {
    "pH": {"c": 7, "e": 6.4},
    "I": {"c": 0.25, "e": 0},
    "T": "310K",
}
thermo_model = tmodel(
    model,
    compartment_info=pd.DataFrame(data=comp_info),
)

I can make a PR, maybe after #28.

Describe alternatives you considered

Perhaps, the comparment_info argument should be changed after this since T is not particularly tied to a compartment (someone might have a use case for different temperatures per compartment, I don't know). As aforementioned, it could be a different argument to the __init__ function.

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