Output "residues vector" from sampled microstates - Githubissues

CatChenal / mcce_dev

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Output "residues vector" from sampled microstates #8

Closed CatChenal closed 9 months ago

CatChenal commented 10 months ago

The "residues vector" from sampled microstates will be a collection of 2 files into a numpy `.npz' file (uncompressed):

file1: Array of shape (n_res, 2); protein residues (tuples?) (res_index, res_id).
file2: Array of shape (n_res, n_samples); each column is a microstate, each row relates to (res_index, res_id) of file 1.

Also needed:

dict: col_idx_to_sampled_ms_idx

CatChenal commented 9 months ago

Not for new task.