Join GitHub today
GitHub is home to over 40 million developers working together to host and review code, manage projects, and build software together.Sign up
computing the eigenvalues of gyration tensor & shape parameters #1583
Computing the eigenvalues of the gyration tensor and three associated shape parameters (https://en.wikipedia.org/wiki/Gyration_tensor)
It is not related to any open GitHub issue .
Evangelos Voyiatzis at Royal DSM (email@example.com)
By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).
It does not break backward compatibility
The code is based on the related "compute gyration" and "compute gyration/chunk" commands. The validation step has been a comparison of the results with the computation of the eigenvalues and shape parameters with an external python script. In all test cases, the gyration tensor has been computed with the compute gyration command.
Post Submission Checklist
Please check the fields below as they are completed after the pull request has been submitted. Delete lines that don't apply
Further Information, Files, and Links
Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)