rauscher-lab / LAWS

The algorithm to track crystallographic water sites in MD simulations
MIT License
6 stars 0 forks source link

IndexError: index 10000 is out of bounds for axis 0 with size 10000 #3

Open Mira2121 opened 8 months ago

Mira2121 commented 8 months ago

when using the test data from https://doi.org/10.5281/zenodo.6478270 and command 'python compute_bulk_r.py', error arises as below: line 76, in distances[t] = np.min(dist_mtx, axis=1)


ValueError: could not broadcast input array from shape (30,) into shape (120,)

###After changing 'n_waters' from '120' to '30' as "n_waters = 30", following error arises:
 line 76, in <module>
    distances[t] = np.min(dist_mtx, axis=1)
    ~~~~~~~~~^^^
IndexError: index 10000 is out of bounds for axis 0 with size 10000

Not sue why n_waters had to be changed to 30, and also could not troubleshoot the second error.  
Thanks in advance,