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Atom selection dummy update #356

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merged 5 commits into from
Mar 15, 2024
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ChiCheng45
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@ChiCheng45 ChiCheng45 commented Mar 14, 2024

Description of work
Changed the all selector so that it does not include dummy atoms. Added a selector for dummy atoms. The default is now changed so that all atoms except dummy atoms are selected.

image

Fixes
Closes #352.

To test

  1. Load a trajectory with dummy atoms.
  2. Using the atom selection run a analysis with and without dummy atoms.
  3. Load up the MDA file and check that dummy are or are not included.
  4. Load a trajectory without dummy atoms.
  5. The option to select dummy atoms in the atom selection helper should be greyed out.

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@MBartkowiakSTFC MBartkowiakSTFC left a comment

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I tried this version out on trajectories with and without dummy atoms, and ran an analysis for each case (dummy atoms included, dummy atoms excluded). I did not run into any problems.

@MBartkowiakSTFC MBartkowiakSTFC merged commit 0574c94 into protos Mar 15, 2024
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@MBartkowiakSTFC MBartkowiakSTFC deleted the chi/atom-selection-dummy-update branch March 15, 2024 10:29
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[BUG] Remove dummy atoms during conversion?
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