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Another FastSystem constructor #63

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Another FastSystem constructor #63

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12 changes: 11 additions & 1 deletion src/fast_system.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,17 @@ struct FastSystem{D, L <: Unitful.Length, M <: Unitful.Mass} <: AbstractSystem{D
atomic_masses::Vector{M}
end

# Constructor to fetch the types
# Constructor to fetch the types and numbers/masses
function FastSystem(box, boundary_conditions, positions, atomic_symbols)
elements = element.(atomic_symbols)
atomic_numbers = getproperty.(elements, :number)
atomic_masses = getproperty.(elements, :atomic_mass)
FastSystem{length(box),eltype(eltype(positions)),eltype(atomic_masses)}(
box, boundary_conditions, positions, atomic_symbols, atomic_numbers, atomic_masses
)
end

# constructor to fetch the types where numbers/masses are explicitly provided
function FastSystem(box, boundary_conditions, positions, atomic_symbols, atomic_numbers, atomic_masses)
FastSystem{length(box),eltype(eltype(positions)),eltype(atomic_masses)}(
box, boundary_conditions, positions, atomic_symbols, atomic_numbers, atomic_masses
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