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Chris7 / pyquant

Platform independent command line tool for analysis of mass spectrometry data.
https://chris7.github.io/pyquant/
MIT License
15 stars 6 forks source link

Divide by zero error #20

Closed asalt closed 7 years ago

asalt commented 7 years ago

I have a divide by zero error when I run the program on a mzML file. The program seems to continue to run but the percentage remains stuck where it is.

╰─λ pyQuant --scan-file ./myfile.mzML --precursor-ppm 20 --html --out ./myfile_pyquant_test -p 6
--sample .05 msparser not found, Mascot DAT files unable to be parsed Loading Scans:

Scans loaded.
Beginning quantification.
Processing /mnt/e/projects/pyquant-testing/myfile.mzML.

Ran fine for a while, but then:

7.57% Completed/home/me/Virtualenvs/py35/lib/python3.5/site-packages/pyquant/worker.py:1000: 
RuntimeWarning: divide by zero encountered in double_scalars
  coef_det = 1 - ss_res / ss_tot

Am I missing something here?

Chris7 commented 7 years ago

Hi @asalt,

I assume you are using PyQuant v1.42 -- I am about to make a new release that addresses a lot of these issues. There is a release candidate out you may install with pip install --no-cache-dir pyquant-ms==0.1.43rc15 -- could you repeat your analysis with that version?

If you are willing to upload your mzml files somewhere, I could also take a look at it to see if there are any issues.

Chris7 commented 7 years ago

Closing this as I believe this is fixed in the latest release