search

pabloalcain / pexmd

A parallel and extendable molecular dynamics code
Other
1 stars 5 forks source link

Neighbour list #8

Open pabloalcain opened 6 years ago

pabloalcain commented 6 years ago

Add neighbour lists

pabloalcain commented 6 years ago

After some thinking, I have decided that the forces should be called


f, e = lj.forces(x, v, pairs=None)

where pairs can be any iterable that has the pairs that interact with that force. If pairs == None, then all pairs interact. We could work down on this interface and add things like types in the calculation, that might work as proxy for pairs without the actual calculation of the pair iterable and, therefore, avoiding the usage of memory.

This way, the creation and update of the neighbour list will be more straight forward and we will know how/when to call it.