mirror of
https://gitlab.rlp.net/mobitar/ReCo.jl.git
synced 2024-09-19 19:01:17 +00:00
242 lines
No EOL
6.6 KiB
Julia
242 lines
No EOL
6.6 KiB
Julia
using CairoMakie
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using LaTeXStrings: @L_str
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using Dates: Dates
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using Random: Random
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using StaticArrays: SVector
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using JLD2: JLD2
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using CellListMap: CellListMap
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using ProgressMeter: ProgressMeter
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using ReCo: ReCo
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includet("../graphics/common_CairoMakie.jl")
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# IMPORTANT: Disable the periodic boundary conditions
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# The arguments types have to match for the function to be overwritten!
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ReCo.push_to_verlet_list!(::Any, ::Any, ::Any) = nothing
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ReCo.update_verlet_lists!(::Any, ::CellListMap.CellList) = nothing
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ReCo.update_verlet_lists!(::Any, ::Nothing) = nothing
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ReCo.gen_cell_list(::Vector{SVector{2,Float64}}, ::CellListMap.Box) = nothing
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ReCo.gen_cell_list(::Vector{SVector{2,Float64}}, ::Nothing) = nothing
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ReCo.gen_cell_list_box(::Float64, ::Float64) = nothing
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ReCo.restrict_coordinate(value::Float64, ::Float64) = value
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ReCo.restrict_coordinates(v::SVector{2,Float64}, ::Float64) = v
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ReCo.restrict_coordinates!(::ReCo.Particle, ::Float64) = nothing
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const δt = 1e-4
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const Dₜ = ReCo.DEFAULT_Dₜ
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function max_possible_displacement(T::Float64, v₀::Float64, δt::Float64=δt, Dₜ::Float64=Dₜ)
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return T * v₀ + T / δt * sqrt(2 * Dₜ * δt)
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end
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function msd_simulation(
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v₀::Float64,
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half_box_len::Float64,
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T::Float64,
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snapshot_at::Float64,
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parent_dir::String,
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comment::String="",
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)
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Random.seed!(42)
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dir = ReCo.init_sim(;
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n_particles=1,
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v₀=v₀,
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parent_dir=parent_dir,
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comment=comment,
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half_box_len=half_box_len,
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)
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ReCo.run_sim(
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dir;
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duration=T,
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seed=rand(1:typemax(Int64)),
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snapshot_at=snapshot_at,
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n_bundle_snapshots=1000,
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)
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return dir
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end
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function mean_squared_displacement(;
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n_simulations::Int64, v₀s::NTuple{N,Float64}, T::Float64
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) where {N}
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n_v₀s = length(v₀s)
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main_parent_dir = "mean_squared_displacement_$(Dates.now())"
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sim_dirs = Matrix{String}(undef, (n_simulations, n_v₀s))
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progress = ProgressMeter.Progress(n_v₀s * n_simulations; dt=3, desc="MSD: ")
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for (v₀_ind, v₀) in enumerate(v₀s)
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half_box_len = max_possible_displacement(T, v₀)
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parent_dir = main_parent_dir * "/$v₀"
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Threads.@threads for sim_ind in 1:n_simulations
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dir = msd_simulation(v₀, half_box_len, T, 0.5, parent_dir, "$sim_ind")
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sim_dirs[sim_ind, v₀_ind] = dir
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ProgressMeter.next!(progress; showvalues=[(:v₀, v₀)])
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end
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end
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ts = Float64[]
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ReCo.append_bundle_properties!(
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(ts,), (:t,), sim_dirs[1, 1]; particle_slice=1, snapshot_slice=:, first_bundle=2
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) # Skip the first bundle to avoid t = 0
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mean_sq_displacements = zeros((length(ts), n_v₀s))
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@simd for v₀_ind in 1:n_v₀s
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for sim_ind in 1:n_simulations
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sim_dir = sim_dirs[sim_ind, v₀_ind]
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bundle_paths = ReCo.sorted_bundle_paths(sim_dir)
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snapshot_ind = 1
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for i in 2:length(bundle_paths) # Skip the first bundle to avoid t = 0
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bundle::ReCo.Bundle = JLD2.load_object(bundle_paths[i])
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for c in bundle.c
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sq_displacement = ReCo.sq_norm2d(c)
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mean_sq_displacements[snapshot_ind, v₀_ind] += sq_displacement
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snapshot_ind += 1
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end
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end
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end
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end
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mean_sq_displacements ./= n_simulations
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return (ts, mean_sq_displacements)
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end
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function expected_mean_squared_displacement(t::Float64, v₀::Float64)
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Dₜ = ReCo.DEFAULT_Dₜ
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particle_radius = ReCo.DEFAULT_PARTICLE_RADIUS
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Dᵣ = 3 * Dₜ / ((2 * particle_radius)^2)
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return (4 * Dₜ + 2 * v₀^2 / Dᵣ) * t + 2 * v₀^2 * (exp(-Dᵣ * t) - 1) / (Dᵣ^2)
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end
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function plot_mean_sq_displacement_with_expectation(
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ts::Vector{Float64}, mean_sq_displacements::Matrix{Float64}, v₀s::NTuple{N,Float64}
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) where {N}
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init_cairomakie!()
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fig = gen_figure()
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ax = Axis(fig[1, 1]; xlabel=L"t", ylabel=L"\mathbf{MSD}", xscale=log10, yscale=log10)
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t_linrange = LinRange(ts[1], ts[end], 1000)
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v₀_scatter_plots = []
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for (v₀_ind, v₀) in enumerate(v₀s)
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scatter_plot = scatter!(
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ax, ts, view(mean_sq_displacements, :, v₀_ind); markersize=4
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)
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push!(v₀_scatter_plots, scatter_plot)
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expected_mean_sq_displacements = expected_mean_squared_displacement.(t_linrange, v₀)
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lines!(ax, t_linrange, expected_mean_sq_displacements)
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end
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Legend(fig[1, 2], v₀_scatter_plots, [L"v_0 = %$v₀" for v₀ in v₀s])
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set_gaps!(fig)
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save_fig("mean_squared_displacement.pdf", fig)
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return nothing
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end
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function run_msd_analysis()
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v₀s = (0.0, 20.0, 40.0, 60.0, 80.0)
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ts, mean_sq_displacements = mean_squared_displacement(;
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n_simulations=200 * Threads.nthreads(), v₀s=v₀s, T=100.0
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)
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plot_mean_sq_displacement_with_expectation(ts, mean_sq_displacements, v₀s)
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return nothing
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end
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function plot_random_walk(; T::Float64, v₀::Float64, seed::Int64)
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Random.seed!(seed)
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half_box_len = max_possible_displacement(T, v₀)
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dir = msd_simulation(v₀, half_box_len, T, 8.0, "random_walk_$(Dates.now())")
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ts = Float64[]
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cs = SVector{2,Float64}[]
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ReCo.append_bundle_properties!(
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(ts, cs), (:t, :c), dir; particle_slice=1, snapshot_slice=:
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)
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init_cairomakie!()
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fig = gen_figure()
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max_displacement = maximum(ReCo.norm2d.(cs))
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expected_mean_displacement = sqrt(expected_mean_squared_displacement(ts[end], v₀))
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limit = max(max_displacement, expected_mean_displacement)
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limit *= 1.04
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ax = Axis(
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fig[1, 1];
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xlabel=L"x",
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ylabel=L"y",
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aspect=AxisAspect(1),
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limits=(-limit, limit, -limit, limit),
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)
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path_plot = lines!(ax, cs; linewidth=0.5)
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marker_size = 4
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start_point_plot = scatter!(ax, cs[1]; markersize=marker_size, color=:lime)
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end_point_plot = scatter!(ax, cs[end]; markersize=marker_size, color=:red)
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expected_mean_squared_displacement_plot = poly!(
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ax,
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Circle(Point2(0.0, 0.0), expected_mean_displacement);
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strokecolor=:orange,
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strokewidth=1,
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color=RGBAf(0.0, 0.0, 0.0, 0.0),
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)
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Legend(
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fig[1, 2],
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[
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start_point_plot,
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end_point_plot,
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path_plot,
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expected_mean_squared_displacement_plot,
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],
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["Start point", "End point", "Path", "Expected mean displacement"],
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)
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set_gaps!(fig)
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save_fig("random_walk.pdf", fig)
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return nothing
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end
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function run_random_walk()
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plot_random_walk(; T=100_000.0, v₀=0.0, seed=12345)
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return nothing
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end |