bis_protein_structure.TORSION2.getDistogram¶

bis_protein_structure.TORSION2.getDistogram(residues, atom_pos, atom_mask)[source]¶

Calculates the pairwise distance matrix for atom positions.

Parameters:

residues (dict) – A dictionary mapping residue IDs to residue names.
atom_pos (np.ndarray) – An array containing the coordinates of the atoms.
atom_mask (np.ndarray) – An array indicating which atoms have valid coordinates.

Returns:

pairwise_dist – A square matrix of shape (n_atoms, n_atoms) containing pairwise distances.

Return type:

np.ndarray