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[BUG] Charges get reset unintentionally in Infrared helper dialog

Open MBartkowiakSTFC opened this issue 10 months ago • 0 comments

Description of the error The same button in the partial charge helper resets the atom selection AND the charges.

Describe the expected result Two buttons should exist, one for resetting the selection, and the other for resetting the charges. It should be possible to select a subset of atoms, assign a charge to them, and then reset the selection while keeping the charges set.

Describe the actual result If I select atoms of one type and assign the charge to them, I need to reset the selection to select another atom type. If I reset it, the charges that had already been set turn back to their original values.

Suggested fix Introduce a separate button for resetting the charges, with a clear label.

Additional details N/A

MBartkowiakSTFC avatar May 09 '25 16:05 MBartkowiakSTFC