RMSD KMeans Summary (C)
-----------------------
n frames: 141490
n atoms(padded): 176
n atoms (real): 172
n states: 1000
n rounds: 5
mean time per round (s): 49.0352
stddev time per round (s): 4.9729
total time (s): 245.1758
Traceback (most recent call last):
File "/home/rmcgibbo/local/kmeansrmsd/cluster.py", line 264, in <module>
main()
File "/home/rmcgibbo/local/kmeansrmsd/cluster.py", line 86, in main
save(args.output, traj_lengths, args.stride, n_real_atoms, centers, assignments, distances, scores, times)
File "/home/rmcgibbo/local/kmeansrmsd/cluster.py", line 251, in save
assignments = reshape_for_output(assignments, np.int, traj_lengths, stride)
File "/home/rmcgibbo/local/kmeansrmsd/cluster.py", line 244, in reshape_for_output
output[i, ::stride] = row
ValueError: could not broadcast input array from shape (645) into shape (1161)