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Use of periodic boundary condition in geometries #5

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henriasv opened this issue Apr 28, 2020 · 0 comments
Open

Use of periodic boundary condition in geometries #5

henriasv opened this issue Apr 28, 2020 · 0 comments

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@henriasv
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It is quite simple to implement a periodic boundary condition for the sphere geometry. Actually, for any geometry that is based on the minimum image convention vector between control point and particle positions, a periodic bounady condition geometry is well defined. It is also simple to implement, since ase has a method tha lets us calculate the distance between pints and particles.

For geometries involving planes and lines however, it is not that obvious, i think, how to implement a periodic boundary condition. For now, I think we should move the periodic boundary condition logic down to the specific classes where this is an option (currently only sphere, but will also be ellipsoid.)

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