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Rob/mdanse trajectory filter #615

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@RobBuchananCompPhys RobBuchananCompPhys commented Nov 28, 2024

Description of work
TODO:

(Probably don't need to solve all of these immediately - some may become issues for further work after this is completed)

UI

  • Odd crash occurs when returning to TrajectoryFilter job page from another job, error appears to be due to deleted grid layout components in the trajectory filter widget
  • Trajectory filter widget panel inputs move around alot in layout - will change to a grid layout for all input components to improve stability
  • Allow user to visualise the attenuated trajectory power spectrum alongside filter (currently non-enabled "Show attenuation" checkbox)
  • When x-axis is set to energy units, the axis contracts - this should remain the same scale as for frequency units

UI &/or Backend

  • Number of simulation frames post-filtering exceeds original frame count
  • Investigate cause of atoms collapsing to 'ugly blob' when certain filter variants (seems to be highpass and bandpass removing low frequency vibrations) are applied to trajectory
  • Ensure the Z- and S- domain representations of the transfer function polynomial are correct

Backend

  • Filter class and filter-variant child classes
  • Write metadata (filter configuration)

Tests

  • Basic unit tests for correct functioning of filter class
  • Full end-to-end test for a more complex molecular dynamics trajectory

Other

  • Ensure sensible default values for filters
  • Complete numpy docstrings for methods
  • Apply black formatting

Fixes
A list of fixes.

To test
Please describe the tests that were run to verify the changes.

@RobBuchananCompPhys RobBuchananCompPhys marked this pull request as ready for review December 16, 2024 10:51
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4 participants