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Created new compute ADF for angular distribution function #1168

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merged 9 commits into from Oct 21, 2018

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athomps commented Oct 20, 2018

Purpose

This compute is similar to compute rdf, but bins angles instead of distances.

Author(s)

@athomps

Backward Compatibility

No issue. I made some small changes to eliminate redundant code in compute_rdf.cpp

Implementation Notes

I tested a variety of cases. For water I got results similar to what others have published, but did not attempt to get an exact match.

Post Submission Checklist

Please check the fields below as they are completed

  • The feature or features in this pull request is complete
  • Suitable new documentation files and/or updates to the existing docs are included
  • One or more example input decks are included
  • The source code follows the LAMMPS formatting guidelines

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)

athomps added some commits Oct 20, 2018

@akohlmey akohlmey self-requested a review Oct 20, 2018

@akohlmey akohlmey self-assigned this Oct 20, 2018

@akohlmey akohlmey added this to the Stable Release Fall 2018 milestone Oct 20, 2018

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akohlmey commented Oct 20, 2018

@athomps i've fully integrated the .txt file into the manual and fixed a dangling link, that would have been correct with the manual before steve's most recent refactoring.
I've also added an example input deck for both RDF and ADF. this exposed a bug due to uninitialized data, which i fixed as well. please have a look.

@akohlmey akohlmey requested a review from sjplimp Oct 20, 2018

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athomps commented Oct 20, 2018

@akohlmey thank you for the additions. I got my own valgrind back working and found another memory error. Also cleaned up a few more things. I also changed your nice example to sample the O-H...O angles, perhaps what you had intended, giving about 1 angle/atom, instead of almost none. I think it is ready to go.

@akohlmey akohlmey merged commit 3661836 into lammps:master Oct 21, 2018

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