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ACEsuit / ACE.jl

Parameterisation of Equivariant Properties of Particle Systems
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Custom distance transform #83

Closed davkovacs closed 2 years ago

davkovacs commented 2 years ago

It would be nice to have the option for implementing custom distance transforms based on simple formulae.

davkovacs commented 2 years ago

(This is for the dev-v0.8.x branch)

cortner commented 2 years ago

this is now part of PR #79 . Please test it. At the moment I'm asking you to define the inverse analytically. But we can discuss providing that numerically as well.

cortner commented 2 years ago

Usage:

trans = ACE.Transforms.AnalyticTransform(
            "r -> exp(- 1.234 * r^2)", "x -> sqrt(- log(x) / 1.234)")
cortner commented 2 years ago

closing this now, please re-open if you need anything else here.