cutoff_radius limit not necessary in structured (periodic) porous media?

[RolfStierle]

feos/feos-dft/src/adsorption/pore3d.rs

Line 140 in 01d8238

if system_size.iter().any(|&s| s < 2.0 * cutoff_radius) {

For periodic porous media, wouldn't we want to include the molecular interactions of the periodic images, since the porous media is also periodic? This would make this check obsolete.

[prehner]

Yes, but currently FeOs only determines the closest periodic image for every solid atom rather than every periodic image within the cutoff. When this is fixed, the check becomes obsolete.