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Removed ComponentArrays deps.
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src/atomsbase_interface.jl

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@@ -17,21 +17,6 @@ function update_positions(system, positions::AbstractVector{<:AbstractVector{<:U
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AbstractSystem(system; particles)
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end
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@doc raw"""
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Creates a new system based on ``system`` but with atoms positions and lattice
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vectors updated to the ones provided.
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New generalized coordinates should be provided in a ComponentArray with
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component `atoms` and `bounding_box`, containing new atomic positions
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and lattice vectors respectively.
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"""
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function update_positions(system, positions::ComponentVector)
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# Collect are needed with ComponentArrays to get concrete types.
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particles = [Atom(atom; position) for (atom, position)
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in zip(system, collect.(positions.atoms))]
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AbstractSystem(system; particles, bounding_box=collect.(positions.bounding_box))
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end
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@doc raw"""
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Creates a new system based on ``system`` where the non clamped positions are
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updated to the ones provided (in the order in which they appear in the system).
@@ -44,25 +29,6 @@ function update_not_clamped_positions(system, positions::AbstractVector{<:Unitfu
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update_positions(system, new_positions)
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end
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@doc raw"""
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Creates a new system based on ``system`` where the non clamped positions and
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lattice vectors are updated to the ones provided.
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Note that the `atoms`component of `positions` should be a vector of
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coordinates.
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"""
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function update_not_clamped_positions(system, positions::ComponentVector)
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mask = not_clamped_mask(system)
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new_positions = deepcopy(position(system))
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atoms_positions = collect(positions.atoms)
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new_positions[mask] = reinterpret(reshape, SVector{3, eltype(atoms_positions)},
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reshape(atoms_positions, 3, :))
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update_positions(system,
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ComponentVector(atoms=new_positions,
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bounding_box=collect.(positions.bounding_box))
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)
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end
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@doc raw"""
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Returns a mask for selecting the not clamped atoms in the system.
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