search

Probe-Particle / ppafm

Classical force field model for simulating atomic force microscopy images.
MIT License
50 stars 19 forks source link

Replace `params.ini` input with a more standard format #153

Open yakutovicha opened 1 year ago

yakutovicha commented 1 year ago

As discussed here, we will go ahead with the toml format.

ProkopHapala commented 1 year ago

There is nothing yet, but I'm already very much pro

NikoOinonen commented 1 month ago

Since we are now moving towards using the toml file format, I'm thinking we could make use of the flexible structure of this file format to add more clarity to how the parameters are defined.

Right now we are just using the file format as one long list like we did with the old .ini, but the toml format allows for categorization of the parameters, so we could do something like

[tip]
charge = -0.1
probeType = "O"

[scan]
scanStep = [ 0.1, 0.1, 0.1,]
scanMin = [ 0.0, 0.0, 5.0,]
scanMax = [ 22.0, 22.0, 9.0,]

I think we could also use this opportunity to perhaps rethink the naming on some of the parameters, for better clarity, as well as try to better standardize it across the different user interfaces that we have. For example, I already mentioned in some comment in #275 that the parameter names currently don't have any consistent format, being a mixture of UPPER, lower, snake_case and CamelCase. We should pick just one.

yakutovicha commented 1 month ago

Provide a convenience function to convert from ini to toml.