Bug in Histogram2D.from_single_trajectory()

[roponnet]

When computing a histogram with Histogram2D.from_signle_trajectory() I get an array with all values zeros. I believe this is due the a mix up in columns and rows in line 690 in fep.py ns, cv1_edges, cv2_edges = np.histogram2d(data[0,:], data[1,:], bins=bins, density=False). Changing this line to ns, cv1_edges, cv2_edges = np.histogram2d(data[:,0], data[:,2], bins=bins, density=False) seems to fix the problem for my system.

[mbocus]

Thank you for reporting this! I agree that the documentation indicates data as having one column per CV. However, the fix you propose refers to the third column of data (which should not exist), do you agree that the actual fix would be
ns, cv1_edges, cv2_edges = np.histogram2d(data[:,0], data[:,1], bins=bins, density=False)
If yes, I will update the code.

[roponnet]

Yes, I think that will solve the issue (for me that worked).