Calibration results are shown as floating point numbers exactly matching the target

[vbrennsteiner]

Describe the bug Not so much a bug as a potential source of confusion: When running a search with AlphaDIA, the log informs the user about whether calibration targets have been reached in the current epoch. The log states the following information:

• ms1_error : actual vs target
• ms2_error : actual vs target
• rt_error : actual vs target

In the current implementation, actual values are exactly equal to targets (see attached screenshot) which suggests that 'actual' is not the final calibrated value but instead the target value. It would be informative to see the actual calibration results at this point, hence the request.

To Reproduce Steps to reproduce the behavior:

1. Go to GUI
2. Click on 'Run Workflow' (after selecting rawfiles + spectral library or fasta)
3. Click on 'Console Output'
4. Scroll down to green checkmarks / red 'x' icons indicating whether calibration targets have been reached
5. See error: actual values are exactly equal to targets

Expected behavior Reached calibration values are not expected to exactly match targets to such precision in all cases

Logs

Screenshots If applicable, add screenshots to help explain your problem.

Version (please complete the following information):

• Installation Type [e.g. One-Click Installer / Pip / Developer]
• If no log is available, provide the following:
  • Platform information
    • system MacOS
    • release ventura
    • version 13.5
    • machine x86_64
    • processor M2 Silicon
    • cpu count 8
  • Python information:
    • alphadia version 1.5.4

Additional context