[lammps-users] code to find a vector thru a PBC


I am writing a command class to quickly approximate the energy barrier
for a vacancy-neighbour swap, assuming the saddle point to be along a
straight line between vacant site and neighbour site.

This involves manually placing the swapping atom along a vector
between the two sites. I want to know how lammps would work out this
vector, including PBCs (or just direction to the code).

Andy Ballard

All the box info (periodicity, box size, etc) is the Domain
class - your command would have to get info from that
class and figure out the vectors you want.