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usnistgov / MATS

Multi-spectrum Analysis Tool for Spectroscopy
https://pages.nist.gov/MATS/
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Breaks if there is a Molecule in linelist but not dataset #34

Closed eadkins333 closed 3 years ago

eadkins333 commented 3 years ago

fix needs to either remove molecule from paramlist or add to molecule list (dataset parameter) with concentration equal to 0. An easy way to do this would be to add a generate_parameter_paramlist() definition to Dataset. Then filter out molecules. Option to save as something other than input. Other option is to make a molecule list from the parameter list. If there is a molecule that is there and not in the dataset molecule list then add with concentration equal 0. I think this is the correct approach as it doesn't generate another file. Added the second fix

eadkins333 commented 3 years ago

Need to adjust the simulate spectrum case. Fix looks similar to the fix outline above, but on a single spectrum basis.

eadkins333 commented 3 years ago

Need to check the fix

eadkins333 commented 3 years ago

checked fix and closed - 6/3/2020