pallatom.helpers.compute_EDM_data_params

Attributes

parser

Functions

compute_edm_noise_params(→ dict)	Fit sigma_max, sigma_min, P_mean, P_std from the training coordinate distribution.
compute_sigma_data(→ float)	RMS displacement of valid atom positions from the CA centroid.

Module Contents

pallatom.helpers.compute_EDM_data_params.compute_edm_noise_params(train_loader) → dict

Fit sigma_max, sigma_min, P_mean, P_std from the training coordinate distribution.

• sigma_max : 99th-percentile per-atom distance from the CA centroid

• sigma_min : max(1st-percentile pairwise CA distance, 2e-3)

• P_mean : midpoint of [log sigma_min, log sigma_max]

• P_std : half-width of that interval (±1 std spans the full range)

pallatom.helpers.compute_EDM_data_params.compute_sigma_data(train_loader) → float

RMS displacement of valid atom positions from the CA centroid.

pallatom.helpers.compute_EDM_data_params.parser