Closed kosovan closed 4 months ago
@pm-blanco Are these analysis functions actually used by pyMBE? Maybe we should consider removing or at least updating some of them?
@kosovan block_analyze
and functions called therein are currently called by the sample scripts samples/branched_polyampholyte.py
, samples/peptide_mixture_grxmc_ideal.py
, samples/peptide.py
and also by the script that we use to reproduce the data of our manuscript , samples/Beyer2024/create_paper_data.py
, via analysis.analyze_time_series()
. I am not sure if all functions in lib.analysis
are actually called within pyMBE, it would definitively be worth checking if we can clean-up some. Updating them to their current counterpart in our private repository is a good idea, would you take care of that?
@kosovan I took the liberty to finish this PR. I cleaned up lib/analysis.py
of all the functions that are not used within pyMBE and I updated the functions to work following our current standards. I have also provided unit tests for all the functions in the library, which cover the 100% of the code.
@paobtorres this PR is now ready for review
Provides unit tests for:
lib.analysis.get_params_from_file_name()
lib.analysis.block_analyze()
lib.analysis.get_dt()
lib.analysis.split_dataframe_in_equal_blocks()
lib.analysis.split_dataframe()
lib.analysis.add_data_to_df()
lib.analysis.analyze_time_series()
Deprecates:
lib.analysis.do_binning_analysis()
lib.analysis.merge_time_series_dfs()
lib.analysis.get_time_series_from_average_df()
lib.analysis.read_csv_file()
lib.analysis.get_distribution_from_df()
lib.analysis.create_histogram_df_from_distribution_list()
lib.analysis.find_index_with_value_in_df()
Coverage in
analysis.py
: 100%; Increases the total coverage of the module to 83%