Hbonds output formats

[dprada]

What would be the best way to encode the list of hydrogen bonds found in a trajectory?

• A dictionary of lists (with frame indices where the bond was formed)
• A sparse tensor (3d with the library "Sparse")
• An array of arrays with different shape (number of frames x lists of detected hbonds)
• A list of sparse matrices (as mdtraj)
• A native Hbond class where the info is stored as a sparse tensor with methods to be able to access quickly to different formats.
• ...

This is not clear now.

[dprada]

Let's take a temporary decision... To postpone this for a MolSysMT version > 1.0.