Could we add an "energy_unit" attribute to the estimators?

I was thinking, it could be interesting to have the energy_unit attribute that we now have attached to every parsed DataFrame also attached to the estimators? In this way for example, when one uses the plot_ti_dhdl function, the function itself can get the original units of the data from the input data, without relying on the input of the user.

[xiki-tempula]

then accessing the estimator somewhere else in the code he could forget he had altered it and print delta_f_ and d_delta_f_ which are in different units

Make sense, I will make it that one could only get delta_f_ and d_delta_f_ but cannot be set them. We don’t want the user to modify the estimator object, as this could give raise to the inconsistency issue that you have suggested.

The reason I prefer to change my DataFrame right at the beginning to kcal/mol is that I want to be able to inspect that my scripts are doing what I want them to do, so implementing the workflow at the beginning I print quite often some values from the DataFrames of the file I read, or after having concatenated some files, and to check that the values were correct I needed to have them in kcal/mol to compare with the actual data in the Amber files.

This does make sense. I do the unit conversion at the end and you do it at the beginning.

it seemed a little bit redundant to have every time to specify the units

Correct me if I’m wrong. So I think currently only the visualization part of the code will ask the user to specify the unit. I will try to think of a way that all the visualization function would have a uniformed logic.

[orbeckst]

I am going to mark the issue itself as “won’t fix” because we’re keeping the energy associated with the data, as @xiki-tempula explained.

Please raise a separate issue for any documentation problems or just fix the docs with a PR.