Add 2D VHF Support - Githubissues

mattwthompson / scattering

Functions for analyzing molecular simulations according to scattering experiments

MIT License

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Open rmatsum836 opened 4 years ago

rmatsum836 commented 4 years ago

Add 2D VHF for the ability to study confined fluids. This is very much a work in progress.

rmatsum836 commented 4 years ago

Most of the heavy lifting is done in MDTraj, but the 2d VHF has two additional arguments:

cutoff: This is an array of len(2) that will slice an MDtraj trajectory within a certain range of coordinates
coords: This is an array of bools that correspond to x, y, and z coordinates. This indicates which 2 coordinates get looked at in the 2D RDF.

Also added several unit tests to check that the the function works, and that appropriate ValueErrors get raised.