Fix SDF computation with patchy potentials. #1636
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Reviewers, please take a look at this small fix soon. This is the last change I will include in the 4.3.0 release. |
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Description
Changes the SDF pressure computation for patchy potentials. The correct formulation of the "soft overlap" approach should not add values less than zero to the histograms used for the SDF. This change adds the maximum of zero and the computed weight to add to the histograms.
Motivation and context
Accurate pressure calculation is better than inaccurate pressure calculation.
How has this been tested?
Added unit tests to make sure the SDF arrays contain the correct values.
The validation tests now pass, see glotzerlab/hoomd-validation#66.
Change log
Checklist:
sphinx-doc/credits.rst) in the pull request source branch.