RDF calculation is only considering ij pairs not ji pairs.

mphowardlab / relentless

Computational materials design, with less code.

https://relentless.readthedocs.io

BSD 3-Clause "New" or "Revised" License

10 stars 1 forks source link

RDF calculation is only considering ij pairs not ji pairs. #245

Closed clpetix closed 7 months ago

clpetix commented 7 months ago

We should improve our statistics by considering ij and ji pairs when calculating the RDF. Currently we are only picking up ij pairs because of the loop over a pair matrix.

These changes will need to be applied to both hoomd.py and lammps.py