module Chem::Spatial::PBC

Extended Modules

Defined in:

chem/spatial/pbc.cr

Constant Summary

ADJACENT_IMAGE_IDXS = [{1, 0, 0}, {0, 1, 0}, {0, 0, 1}, {1, 1, 0}, {1, 0, 1}, {0, 1, 1}, {1, 1, 1}]

Instance Method Summary

Instance Method Detail

def adjacent_images(*args, **options) : Array(Tuple(Atom, Vector)) #

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def each_adjacent_image(atoms : AtomCollection, lattice : Lattice, radius : Number, &block : Atom, Vector -> ) #

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def each_adjacent_image(atoms : AtomCollection, lattice : Lattice, &block : Atom, Vector -> ) #

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def each_adjacent_image(structure : Structure, radius : Number, &block : Atom, Vector -> ) #

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def each_adjacent_image(structure : Structure, &block : Atom, Vector -> ) #

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def unwrap(atoms : AtomCollection, lattice : Lattice) : Nil #

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