starling.structure.ensemble

Ensemble representation and analysis helpers.

This module houses the Ensemble container used throughout STARLING to store distance-map ensembles, reconstruct 3D trajectories, and compute derived biophysical observables. It also exposes convenience functions for error diagnostics, Bayesian Maximum Entropy (BME) reweighting, and serialization to the .starling format.

Key Features

• Lightweight wrapper around distance maps with lazy computation of radius of

  gyration, hydrodynamic radius, contact maps, and more.

• Optional integration with soursop to build coordinate trajectories.

• Smooth interoperability with starling.structure.bme.BME via cached

  reweighting results and helper diagnostics.

Example

>>> from starling import generate
>>> ensemble = generate("GS" * 30, conformations=200, return_single_ensemble=True)
>>> mean_rg = ensemble.radius_of_gyration(return_mean=True)
>>> ensemble.save("example_ensemble")

Functions

load_ensemble

Function to read in a STARLING ensemble from a file and return the STARLING ensemble object.

Classes

Ensemble

Distance-map backed representation of conformational ensembles.