Reshape the contact distance to square contact maps
- distancesnp.ndarray, shape=(n_frames, n_pairs)
Distances between pairs of residues, as computed by mdtraj.geometry.compute_contacts.
- residue_pairsnp.ndarray, shape=(n_pairs, 2)
The indices of the residues involved in each pair, as returned by mdtraj.geometry.compute_contacts
- contact_mapsnp.ndarray, shape=(n_frames, n_residues, n_residues)
Reshaped version of distances, such that the distance, in the k`th frame of the trajectory from residue `i to residue j is given by contact_maps[k, i, j]. All entries in contact_maps corresponding to the distance between residues that were not part of residue_pairs are 0.0.
Compute the array of contact distances