Bug in `compute_maximal_particle_distance` about celes HOT 5 CLOSED

can you check if commit 3ce1942 on the develop branch solves this problem?

from celes.

I don't think so. In the lowest catch block, CH is used - but if convhull fails, CH is not available.

from celes.

you are right. the proposed code should now be able to correctly handle the case of collinear/coplanar particles, the case of not having pdist available, and both these cases happening at once.

I spent some time trying to come up with an efficient drop-in replacement for pdist, but then realized that this is probably an overkill. in most cases we can just use a reasonable overestimation of maxParticleDistance calculated as sqrt(sum((min(pos)-max(pos)).^2)).
actually, it would be probably OK to just use this simple line of code to replace compute_maximal_particle_distance altogether, if you feel like to.

from celes.

Nice, this is the diagonal of a cuboid containing all particles, right?

from celes.

that's exactly it. worst case scenario, we are overestimating maxParticleDistance by some +70% and the computational cost remains negligible for arbitrary number of particles.

from celes.