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adopted peptide.py to work with the current version of block_analyze,… #95

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adopted peptide.py to work with the current version of block_analyze,… #95

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@kosovan kosovan commented Sep 13, 2024

… removed some examples of bad practice (not all of them yet)

@pm-blanco pm-blanco self-requested a review October 17, 2024 14:28
@pm-blanco pm-blanco mentioned this pull request Oct 17, 2024
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Solves #92, and partially #94

  • samples/peptide.py: Removed completely legacy logic, running over different pH values. Now it stores the time series for a single input pH value
  • samples/analysis.py: Added a new sample script to post-process time series.
  • testsuite/samples_tests.py: Added a new functional test that triggers samples/peptide.py and samples/analysis.py.
  • lib/analysis.py: Added a new functionality in analyze_time_series, an optional argument that allows ignoring filenames for the analysis.

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