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[ENHANCEMENT] Improvements to atom trace

Open MBartkowiakSTFC opened this issue 11 months ago • 0 comments

Is your feature request related to a problem? Please describe. At the moment, the atom trace calculation can be performed for one atom at a time in MDANSE_GUI.

The following improvements have been suggested:

  1. Calculate trace from a subset of trajectory frames, so one can see the trace during a finite time within the whole calculation,
  2. Add a method to export the trace in a file format readable to atomic visualization software. (E.g. “volumetric data” in VESTA).
  3. Calculate trace for multiple atoms at the same time.

Describe the solution you'd like 1 and 2 could be solved with a single additional widget each, plus backend code. 3 should be combined with the new atom selection mechanism.

Describe alternatives you've considered N/A

Additional context N/A

MBartkowiakSTFC avatar Mar 31 '25 15:03 MBartkowiakSTFC