bjmorgan / kinisi

A Python package for estimating diffusion properties from molecular dynamics simulations.
https://kinisi.readthedocs.io
MIT License
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Enable dimensionality investigations #14

Closed arm61 closed 2 years ago

arm61 commented 2 years ago

This PR will allow #13 to be closed. It enables control over which Cartesian dimensions the MSD and therefore diffusion is calculated in.

Note: the reason for the keyword argument being in the bootstrap_params is that this will allow users to read the data in once and run each dimension individually without reading the data in again. In future this can be exposed to the API but currently it requires constructing things yourself.