combine

Combine contact timeseries from multiple repeat runs.

This module provides functionality to combine contact files from multiple trajectory repeats, enabling pooled analysis of binding kinetics.

class combine.CombineContacts(contact_files, output_name='combined_contacts.pkl', validate_compatibility=True)

Class to combine contact timeseries from multiple repeat runs.

This class enables pooling data from multiple trajectory repeats and calculating posteriors from all data together, rather than analyzing each run separately.

Parameters:

• contact_files (list of str) – List of contact pickle files to combine

• output_name (str, optional) – Name for the combined output file (default: ‘combined_contacts.pkl’)

• validate_compatibility (bool, optional) – Whether to validate that files are compatible (default: True)

run()

Combine contact files and save the result.

combine.get_parser()

Create parser, parse command line arguments, and return ArgumentParser object.

Returns:

An ArgumentParser instance with command line arguments stored.

Return type:

ArgumentParser object

combine.main()

Execute this function when this script is called from the command line.