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Refactor and test Structure Factor #4205

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merged 7 commits into from
Apr 8, 2021
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@jngrad jngrad commented Apr 6, 2021

Fixes #270, closes #4182

Description of changes:

  • fix undefined behavior (access out of bounds)
  • simplify structure factor code: use an exception instead of errexit(), combine the two C++ functions into a single function
  • check structure factor against analytical solutions for simple tetragonal lattices

@jngrad jngrad marked this pull request as ready for review April 6, 2021 18:22
@jngrad jngrad added this to the Espresso 4.2 milestone Apr 6, 2021
Replace magic values by unit cell parameters. Fix a bug in the
reflection peaks generator. The test is now independent of the
box length, sf_order and unit cell parameters.
@KaiSzuttor KaiSzuttor added the automerge Merge with kodiak label Apr 8, 2021
@kodiakhq kodiakhq bot merged commit e700b1b into espressomd:python Apr 8, 2021
@jngrad jngrad deleted the fix-270 branch April 8, 2021 13:03
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analyze structurefactor has no testcase
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