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rmcgibbo / kmeansrmsd

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bug in reshape_for_output when the trajs are not of equal length #1

Closed rmcgibbo closed 11 years ago

rmcgibbo commented 11 years ago 
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)