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fix: pass list parameters at instantiation in molecules
1 parent 254f013 commit 38520f7

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src/molecules.jl

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -83,7 +83,7 @@ function System(position, species, molecule, density::T, temperature::T, model_m
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box = @SVector fill(T((N / density)^(1 / d)), d)
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energy = zeros(T, 1)
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maxcut = maximum([model.rcut for model in model_matrix])
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neighbour_list = list_type(box, maxcut, N)
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neighbour_list = list_type(box, maxcut, N; list_parameters=list_parameters)
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system = Molecules(position, species, molecule, molecule_species, start_mol, length_mol, density, temperature, energy, model_matrix, d, N, Nmol,box, neighbour_list, bonds)
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build_neighbour_list!(system)
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local_energy = [compute_energy_particle(system, i, neighbour_list) for i in eachindex(position)]

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