diff --git a/.gitignore b/.gitignore index 4c4c058..6b0bc83 100644 --- a/.gitignore +++ b/.gitignore @@ -16,5 +16,6 @@ Manifest.toml log_output/ log_error/ data/ +deps/build.log !config_0.xyz diff --git a/Project.toml b/Project.toml index cd3cd16..3919ba2 100644 --- a/Project.toml +++ b/Project.toml @@ -4,6 +4,7 @@ version = "0.1.0" [deps] Arianna = "07692032-97b4-4f8d-80d7-e18df88d31a9" +Comonicon = "863f3e99-da2a-4334-8734-de3dacbe5542" ComponentArrays = "b0b7db55-cfe3-40fc-9ded-d10e2dbeff66" ConcreteStructs = "2569d6c7-a4a2-43d3-a901-331e8e4be471" Coverage = "a2441757-f6aa-5fb2-8edb-039e3f45d037" @@ -15,15 +16,16 @@ PProf = "e4faabce-9ead-11e9-39d9-4379958e3056" Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7" StaticArrays = "90137ffa-7385-5640-81b9-e52037218182" Statistics = "10745b16-79ce-11e8-11f9-7d13ad32a3b2" +TOML = "fa267f1f-6049-4f14-aa54-33bafae1ed76" Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40" -YAML = "ddb6d928-2868-570f-bddf-ab3f9cf99eb6" [compat] Arianna = "0.1.2" +Comonicon = "1.0.8" Coverage = "1.6.1" DataStructures = "0.18.20" DelimitedFiles = "1.9.1" PProf = "3.2.0" Printf = "1.11.0" -YAML = "0.4.12" +TOML = "1.0.3" julia = "1.9" diff --git a/deps/build.jl b/deps/build.jl new file mode 100644 index 0000000..5479fa8 --- /dev/null +++ b/deps/build.jl @@ -0,0 +1 @@ +using ParticlesMC; ParticlesMC.comonicon_install() \ No newline at end of file diff --git a/scripts/main.jl b/scripts/main.jl deleted file mode 100644 index e4f76df..0000000 --- a/scripts/main.jl +++ /dev/null @@ -1,29 +0,0 @@ -using Arianna -using ParticlesMC - -include("parse_input.jl") - -function main(args) - - verbose = args["verbose"] - # Print arguments - if verbose - println("Parsed args:") - for (arg, val) in args - println(" $arg => $val") - end - end - - # Load init file (or files) - init_path = args["init_file"] - chains = load_init_files(init_path; args=args, verbose=verbose, tails=".xyz") - - return nothing - -end - -if abspath(PROGRAM_FILE) == @__FILE__ - cl_args = parse_commandline() - args = load_config_file(cl_args) - main(args) -end \ No newline at end of file diff --git a/scripts/parse_input.jl b/scripts/parse_input.jl deleted file mode 100644 index a44969b..0000000 --- a/scripts/parse_input.jl +++ /dev/null @@ -1,55 +0,0 @@ -using ArgParse -using YAML - -function parse_commandline() - parser = ArgParseSettings() - @add_arg_table! parser begin - "init_file" - help = "Path to the initial configuration file (accepts multiple files)" - arg_type = String - required = true - "config_file" - help = "Path to the simulation parameters file (e.g., input.yaml)" - arg_type = String - required = true - "--steps" - help = "Ovveride the number of steps in the config file" - arg_type = Int - "--nsim" - help = "Ovveride the number of chains per config file" - arg_type = Int - "--temperature", "-T" - help = "Ovveride the temperature in the input file" - arg_type = Float64 - "--density", "-D" - help = "Ovveride the density in the input file (affine transformation)" - arg_type = Float64 - "--model" - help = "Ovveride the model in the input file" - arg_type = String - "--list_type" - help = "Ovveride the cell list type (EmptyList or LinkedList)" - arg_type = String - "--verbose", "-v" - help = "verbose" - action = :store_true - "--seed" - help = "Override random number seed" - arg_type = Int - end - - return parse_args(parser) - -end - -function load_config_file(cl_args) - args = YAML.load_file(cl_args["config_file"]) - for key in keys(cl_args) - if cl_args[key] !== nothing - args[key] = cl_args[key] - end - end - return args -end - -nothing \ No newline at end of file diff --git a/src/IO/IO.jl b/src/IO/IO.jl index 0db750a..35ecb81 100644 --- a/src/IO/IO.jl +++ b/src/IO/IO.jl @@ -34,6 +34,7 @@ function load_configuration(filename::String) return load_configuration(io, LAMMPS()) else error("Unsupported file format: $filename") + return nothing end end @@ -53,7 +54,7 @@ function load_configuration(io, format::Arianna.Format; m=1) error("molecule dimension must be 1") end molecule = Vector{Int}(undef, N) - btype, bond = read_bonds(data, N, format) + bond = read_bonds(data, N, format) end if bool_species species_d, species_index = column_info["species"] @@ -93,12 +94,51 @@ function load_configuration(io, format::Arianna.Format; m=1) ) if bool_molecule config_dict[:molecule] = molecule - config_dict[:btype] = btype config_dict[:bond] = bond end return config_dict end +function read_bonds(filename::String, N) + io = open(filename, "r") + N_bonds = parse(Int, io[1]) + return construct_bonds_array(io[2:end], N_bonds, N) +end + +function construct_bonds_array(io, N_bonds, N) + bond = [Vector{Int}() for _ in 1:N] + bond_index = 1 + for i in 1:N_bonds + line = split(io[i], " ") + if length(line) != 2 + error("Invalid bond format in line $i: expected two integers.") + end + try + atom_i, atom_j = parse.(Int, line[bond_index:bond_index+1]) + catch + error("Invalid bond format in line $i: Could not parse integers.") + end + push!(bond[atom_i], atom_j) + push!(bond[atom_j], atom_i) + end + return bond +end + +function get_model(data, i::Int, j::Int) + key = i <= j ? "$i-$j" : "$j-$i" + m = data[key] + if m["name"] == "GeneralKG" + return GeneralKG(m["epsilon"], m["sigma"], m["k"], m["r0"]; rcut = m["rcut"]) + elseif m["name"] == "SmoothLennardJones" + return SmoothLennardJones(m["epsilon"], m["sigma"]; rcut = m["rcut"]) + elseif m["name"] == "LennardJones" + return LennardJones(m["epsilon"], m["sigma"]; rcut = m["rcut"]) + else + error("Model $(m["name"]) is not implemented") + return nothing + end +end + function read_bonds(data, N, format::Arianna.Format) selrow = get_selrow(format, N, 1) bonds_data = data[N+selrow:end] @@ -133,15 +173,16 @@ function read_bonds(data, N, format::Arianna.Format) else btype_ij = 1 end - push!(btype[atom_i], btype_ij) - push!(btype[atom_j], btype_ij) + #push!(btype[atom_i], btype_ij) + #push!(btype[atom_j], btype_ij) end else error("Bond array is not written in the $format file") end - return btype, bond + return bond end + function missing_key_error(key) error(error("$key array has not been found in metadata or is not defined. Define the $key in the args Dict")) end @@ -201,12 +242,7 @@ function load_chains(init_path; args=Dict(), verbose=false) # Fold back into the box initial_position_array .= [[fold_back(x, box) for x in X] for (X, box) in zip(initial_position_array, initial_box_array)] # Parse model - if occursin(r"\(", input_models[1]) && occursin(r"\)", input_models[1]) - model = eval(Meta.parse(input_models[1])) # Parse the string if it has parentheses - else - model = eval(Meta.parse(input_models[1] * "()")) # Else, append () and evaluate - end - @assert isa(model, AbstractArray) + # Copy configurations nsim times (replicas) if haskey(args, "nsim") && !isnothing(args["nsim"]) && args["nsim"] > 1 nsim = args["nsim"] @@ -218,7 +254,17 @@ function load_chains(init_path; args=Dict(), verbose=false) end # Handle cell list (this is classy) available_species = unique(vcat(initial_species_array...)) - maxcut = maximum([m.rcut for m in model]) + n_species = length(available_species) + if input_models[1] isa Dict + model_matrix = SMatrix{n_species, n_species}([get_model(input_models[1], i, j) for i in 1:n_species, j in 1:n_species]) + elseif occursin(r"\(", input_models[1]) && occursin(r"\)", input_models[1]) + model_matrix = eval(Meta.parse(input_models[1])) # Parse the string if it has parentheses + else + model_matrix = eval(Meta.parse(input_models[1] * "()")) # Else, append () and evaluate + end + @assert isa(model_matrix, AbstractArray) + + maxcut = maximum([m.rcut for m in model_matrix]) Z = mean(initial_density_array) * volume_sphere(maxcut, d) list_type = Z / N < 0.1 ? LinkedList : EmptyList if haskey(args, "list_type") && !isnothing(args["list_type"]) @@ -230,10 +276,10 @@ function load_chains(init_path; args=Dict(), verbose=false) if bool_molecule initial_molecule_array = broadcast_dict(config_dict, :molecule) initial_bond_array = broadcast_dict(config_dict, :bond) - initial_btype_array = broadcast_dict(config_dict, :btype) - chains = [System(initial_position_array[k], initial_species_array[k], initial_molecule_array[k], initial_density_array[k], initial_temperature_array[k], model, initial_bond_array[k], list_type=list_type) for k in eachindex(initial_position_array)] + #initial_btype_array = broadcast_dict(config_dict, :btype) + chains = [System(initial_position_array[k], initial_species_array[k], initial_molecule_array[k], initial_density_array[k], initial_temperature_array[k], model_matrix, initial_bond_array[k], list_type=list_type) for k in eachindex(initial_position_array)] else - chains = [System(initial_position_array[k], initial_species_array[k], initial_density_array[k], initial_temperature_array[k], model, list_type=list_type) for k in eachindex(initial_position_array)] + chains = [System(initial_position_array[k], initial_species_array[k], initial_density_array[k], initial_temperature_array[k], model_matrix, list_type=list_type) for k in eachindex(initial_position_array)] end verbose && println("$(length(chains)) chains created") return chains @@ -255,6 +301,23 @@ function write_position(io, position, digits::Int) return nothing end +function store_bonds(io, system::Molecules, format::Arianna.Format) + s = 0 + for bond in system.bonds + s += length(bond) + end + println(io, s ÷ 2) + write_bonds_header(io, format) + for i in 1:system.N + for j in system.bonds[i] + if i < j + println(io, "$i $j") + end + end + end + return nothing +end + function Arianna.store_trajectory(io, system::Atoms, t, format::Arianna.Format; digits::Integer=6) write_header(io, system, t, format, digits) for (species, position) in zip(system.species, system.position) @@ -273,5 +336,14 @@ function Arianna.store_trajectory(io, system::Molecules, t, format::Arianna.Form return nothing end +function Arianna.store_lastframe(io, system::Molecules, t, format::Arianna.Format; digits::Integer=6) + write_header(io, system, t, format, digits) + for (molecule, species, position) in zip(system.molecule, system.species, system.position) + print(io, "$molecule $species") + write_position(io, position, digits) + end + store_bonds(io, system, format) + return nothing +end -end # module \ No newline at end of file +end # module IO \ No newline at end of file diff --git a/src/IO/exyz.jl b/src/IO/exyz.jl index 97f4b5a..8bc99a9 100644 --- a/src/IO/exyz.jl +++ b/src/IO/exyz.jl @@ -83,6 +83,11 @@ function read_bonds_header(bonds, format::EXYZ) return N_bonds, column_info end +function write_bonds_header(io, ::EXYZ) + println(io, "Properties=bond:I:2") + return nothing +end + function write_header(io, system::Particles, t, format::EXYZ, digits::Integer) println(io, length(system)) box_str = compute_box_str(system.box, format) diff --git a/src/IO/lammps.jl b/src/IO/lammps.jl index b448054..fad7732 100644 --- a/src/IO/lammps.jl +++ b/src/IO/lammps.jl @@ -5,6 +5,33 @@ struct LAMMPS <: Arianna.Format end end +function store_bonds(io, system::Molecules, format::LAMMPS) + error("LAMMPS format does not support bonds format yet.") + return nothing +end + +function validate_line_format(line::String, expected_columns::Vector{String}) + split_line = split(line, " ") + if length(split_line) != length(expected_columns) + error("Line does not match the expected format. Expected columns: $(join(expected_columns, ", "))") + end + for (i, column) in enumerate(expected_columns) + if column == "type" || column == "molecule" + try + parse(Int, split_line[i]) + catch + error("Column '$column' must be an integer. Found: $(split_line[i])") + end + elseif column in ["x", "y", "z"] + try + parse(Float64, split_line[i]) + catch + error("Column '$column' must be a float. Found: $(split_line[i])") + end + end + end +end + function parse_column_string(column_str::AbstractString, ::LAMMPS) columns = split(column_str, " ") column_info = OrderedDict{String, Vector}() # Use OrderedDict to maintain order @@ -23,7 +50,7 @@ function parse_column_string(column_str::AbstractString, ::LAMMPS) dimension = 2 column_info["pos"] = [dimension, index] end - elseif (column_name == "y") || (column_name == "y") || (column_name == "ITEM:") || (column_name == "ATOMS") + elseif (column_name == "y") || (column_name == "ITEM:") || (column_name == "ATOMS") continue else error("$column_name is not supported") @@ -33,7 +60,6 @@ function parse_column_string(column_str::AbstractString, ::LAMMPS) return column_info end - function get_selrow(::LAMMPS, N, m) return m ≥ 0 ? (N + 9) * m - N + 1 : length(data) + m * (N + 9) + 3 end diff --git a/src/IO/xyz.jl b/src/IO/xyz.jl index 4faf528..d37c321 100644 --- a/src/IO/xyz.jl +++ b/src/IO/xyz.jl @@ -71,6 +71,10 @@ function read_bonds_header(bonds, format::XYZ) return N_bonds, column_info end +function write_bonds_header(io, ::XYZ) + println(io, "columns:bond") + return nothing +end function write_header(io, system::Particles, t, format::XYZ, digits::Integer) println(io, length(system)) diff --git a/src/ParticlesMC.jl b/src/ParticlesMC.jl index 1139b4a..6036bdf 100644 --- a/src/ParticlesMC.jl +++ b/src/ParticlesMC.jl @@ -1,6 +1,8 @@ module ParticlesMC using Arianna, StaticArrays +using Comonicon, TOML +using Comonicon: @main export Particles abstract type Particles <: AriannaSystem end @@ -51,4 +53,146 @@ include("IO/IO.jl") using .IO: XYZ, EXYZ, LAMMPS, load_configuration, load_chains export XYZ, EXYZ, LAMMPS, load_configuration, load_chains + +""" +ParticlesMC implemented in Comonicon. + +# Arguments + +- `params`: Path to the TOML parameter file. +""" +@main function particlesmc(params::String) + if !isfile(params) + error("Parameter file '$params' does not exist in the current path.") + end + params = TOML.parsefile(params) + + # Extract system parameters + system = params["system"] + temperature = system["temperature"] + density = system["density"] + config = system["config"] + model = get(system, "model", nothing) + if model === nothing + model = params["model"] + end # optional field + if !isfile(config) + error("Configuration file '$config' does not exist in the current path.") + end + list_type = get(system, "list_type", "LinkedList") # optional field + bonds = get(system, "bonds", nothing) + + # Extract simulation parameters + sim = params["simulation"] + steps = sim["steps"] + burn = get(sim, "burn", 0) + seed = sim["seed"] + parallel = sim["parallel"] + output_path = sim["output_path"] + + # Setup RNG and basic variables + + # optional field + + if bonds !== nothing + chains = load_chains(config, args=Dict( + "temperature" => [temperature], + "density" => [density], + "model" => [model], + "list_type" => list_type, + "bonds" => bonds, + )) + else + chains = load_chains(config, args=Dict( + "temperature" => [temperature], + "density" => [density], + "model" => [model], + "list_type" => list_type, + )) + end + algorithm_list = [] + # Setup moves + pool = [] + for move in sim["move"] + prob = move["probability"] + policy = move["policy"] + action = move["action"] + parameters = get(move, "parameters", Dict()) + param_obj = ComponentArray() + + # Create action object + if action == "Displacement" + action_obj = Displacement(0, zero(chains[1].box), 0.0) + if "sigma" in keys(parameters) + param_obj = ComponentArray(σ = parameters["sigma"]) + else + error("Missing parameter 'sigma' for action: $action") + end + if policy == "SimpleGaussian" + policy_obj = SimpleGaussian() + else + error("Unsupported policy: $policy for action: $action") + end + elseif action == "MoleculeFlip" + action_obj = MoleculeFlip(0, 0, 0.0) + param_obj = Vector{Float64}() + if policy == "DoubleUniform" + policy_obj = DoubleUniform() + else + error("Unsupported policy: $policy for action: $action") + end + else + error("Unsupported action: $action") + end + # Build move + move_obj = Move(action_obj, policy_obj, param_obj, prob) + push!(pool, move_obj) + end + push!(algorithm_list, (algorithm=Metropolis, pool=pool, seed=seed, parallel=parallel, sweepstep=length(chains[1]))) + + # Setup outputs + for output in sim["output"] + alg = output["algorithm"] + scheduler_params = output["scheduler_params"] + callbacks = get(output, "callbacks", []) + fmt = get(output, "fmt", "XYZ") + interval = scheduler_params["linear_interval"] + if "log_base" in keys(scheduler_params) + block = build_schedule(interval, 0, 2.0) + sched = build_schedule(steps, burn, block) + else + sched = build_schedule(steps, burn, interval) + end + if alg == "StoreCallbacks" + callbacks = map(c -> eval(Meta.parse("callback_$c")), callbacks) + algorithm = ( + algorithm = eval(Meta.parse(alg)), + callbacks = callbacks, + scheduler = sched, + ) + elseif alg == "StoreTrajectories" || alg == "StoreLastFrames" + algorithm = ( + algorithm = eval(Meta.parse(alg)), + scheduler = sched, + fmt = eval(Meta.parse("$(fmt)()")), + ) + elseif alg == "PrintTimeSteps" + algorithm = ( + algorithm = eval(Meta.parse(alg)), + scheduler = build_schedule(steps, burn, steps ÷ 10), + ) + else + error("Unsupported output algorithm: $alg") + end + push!(algorithm_list, algorithm) + end + M=1 + path = joinpath(output_path, "N$(chains[1].N)/T$(chains[1].temperature)/M$M") + simulation = Simulation(chains, algorithm_list, steps; path=path, verbose=true) + + # Run the simulation + run!(simulation) + +end + end \ No newline at end of file diff --git a/src/models.jl b/src/models.jl index 06a7512..4c5c94b 100644 --- a/src/models.jl +++ b/src/models.jl @@ -131,6 +131,7 @@ end ############################################################################### struct SmoothLennardJones{T<:AbstractFloat} <: DiscreteModel + name::String ϵ::T σ::T ϵ4::T @@ -150,7 +151,7 @@ function SmoothLennardJones(ϵ::T, σ::T; rcut::T=2.5*σ, name = "SmoothLennardJ C2_σ2 = C2 / σ2 C4_σ4 = C4 / σ2 ^ 2 rcut2= rcut^2 - return SmoothLennardJones(ϵ, σ, 4ϵ, σ2, C0, C2_σ2, C4_σ4, rcut, rcut2) + return SmoothLennardJones(name, ϵ, σ, 4ϵ, σ2, C0, C2_σ2, C4_σ4, rcut, rcut2) end function potential(r2::T, model::SmoothLennardJones) where T <: AbstractFloat diff --git a/test/molecule.exyz b/test/molecule.exyz index 3d00639..ac9ac3a 100644 --- a/test/molecule.exyz +++ b/test/molecule.exyz @@ -3001,3004 +3001,3004 @@ Lattice="13.572088082974531 0.0 0.0 0.0 13.572088082974531 0.0 0.0 0.0 13.572088 1000 2 12.015362 9.751061 8.378892 1000 3 11.224905 9.321743 8.063153 3000 -Properties=btype:I:1:bond:I:2 -1 1 2 -2 1 3 -3 2 3 -1 4 5 -2 4 6 -3 5 6 -1 7 8 -2 7 9 -3 8 9 -1 10 11 -2 10 12 -3 11 12 -1 13 14 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+2963 2964 +2965 2966 +2965 2967 +2966 2967 +2968 2969 +2968 2970 +2969 2970 +2971 2972 +2971 2973 +2972 2973 +2974 2975 +2974 2976 +2975 2976 +2977 2978 +2977 2979 +2978 2979 +2980 2981 +2980 2982 +2981 2982 +2983 2984 +2983 2985 +2984 2985 +2986 2987 +2986 2988 +2987 2988 +2989 2990 +2989 2991 +2990 2991 +2992 2993 +2992 2994 +2993 2994 +2995 2996 +2995 2997 +2996 2997 +2998 2999 +2998 3000 +2999 3000 diff --git a/test/params.toml b/test/params.toml new file mode 100644 index 0000000..9ea22d4 --- /dev/null +++ b/test/params.toml @@ -0,0 +1,38 @@ +[system] +config = "config_0.xyz" +temperature = 0.231 +density = 1.192060351952634 +model = "JBB" +list_type = "LinkedList" + +[simulation] +type = "Metropolis" +steps = 1000 +seed = 10 +parallel = false +output_path = "data/test/particles/KA2D_distribution" + +[[simulation.move]] +action = "Displacement" +probability = 1.0 +policy = "SimpleGaussian" +parameters = {sigma = 0.05} + +[[simulation.output]] +algorithm = "StoreCallbacks" +callbacks = ["energy", "acceptance"] +scheduler_params = {linear_interval = 100} + +[[simulation.output]] +algorithm = "StoreTrajectories" +scheduler_params = {linear_interval = 100} +fmt = "XYZ" + +[[simulation.output]] +algorithm = "StoreLastFrames" +scheduler_params = {linear_interval = 1000} +fmt = "XYZ" + +[[simulation.output]] +algorithm = "PrintTimeSteps" +scheduler_params = {linear_interval = 100} \ No newline at end of file diff --git a/test/runtests.jl b/test/runtests.jl index c39c1c4..deb94b6 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -143,7 +143,7 @@ end (algorithm=Metropolis, pool=pool, seed=seed, parallel=false, sweepstep=system_el.N), (algorithm=StoreCallbacks, callbacks=(callback_energy, callback_acceptance), scheduler=sampletimes), (algorithm=StoreTrajectories, scheduler=sampletimes, fmt=EXYZ()), - (algorithm=StoreLastFrames, scheduler=[steps], fmt=LAMMPS()), + (algorithm=StoreLastFrames, scheduler=[steps], fmt=EXYZ()), (algorithm=PrintTimeSteps, scheduler=build_schedule(steps, burn, steps ÷ 10)), ) ## Empty List simulation