SimonEnsemble / PorousMaterials.jl

Julia package towards classical molecular modeling of nanoporous materials
GNU General Public License v3.0
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Arni/com and inertia #27

Closed Surluson closed 6 years ago

Surluson commented 6 years ago

Added center_of_mass. Currently, they're split up in Molecule.jl and Crystal.jl. Maybe not a good design choice, but the same function is used to calculate the center of mass for both a Molecule and a Framework (multiple dispatch :+1: ), so I think it makes sense.

For the center_of_mass(molecule::Molecule) I put in two "ghost functions". They're not available to be looked up when searching for functions within the Julia environment. I named them _center_of_mass_geometric and _center_of_mass_weighted