diff --git a/src/utils.jl b/src/utils.jl index 2df2797..53ca5e7 100644 --- a/src/utils.jl +++ b/src/utils.jl @@ -1,7 +1,7 @@ using AtomsBase using AtomsBase: Atom, FlexibleSystem -using Unitful: unit, ustrip, Quantity +using Unitful: unit, uconvert, ustrip, Quantity using LinearAlgebra: norm export rattle!, @@ -109,12 +109,15 @@ not the same as choosing them uniform in cartesian coordinates!). If `r` is unitless, then the unit of the system is applied. """ function rattle!(at::FlexibleSystem, r::Quantity) + (length(at.particles) > 0) || return at + at_unit = unit(position(at, 1)[1]) + r = uconvert(at_unit, r) for i = 1:length(at.particles) p = at.particles[i] 𝐫ᵢ = p.position T = typeof(ustrip(𝐫ᵢ[1])) ui = randn(Vec3{T}) - p_new = _set_position(p, 𝐫ᵢ + r * ui / norm(ui)) + p_new = _set_position(p, 𝐫ᵢ + rand(T) * r * ui / norm(ui)) at.particles[i] = p_new end return at diff --git a/test/test_bulk.jl b/test/test_bulk.jl index 374ff11..0f8e661 100644 --- a/test/test_bulk.jl +++ b/test/test_bulk.jl @@ -35,6 +35,7 @@ end sys0 = rattle!(bulk(:C, cubic=true) * (2,3,4), 0.1u"Å") sys1 = rattle!(bulk(:C, cubic=true) * (2,3,4), 0.1) sys2 = rattle!(bulk(:C) * (2,3,4), 0.1) +rattle!(bulk(:C) * (2,3,4), 0.01u"nm") X = position(sys1, :) Xnew = [ x .+ 0.01u"Å" for x in X ]