Merge pull request #43 from TheDisorderedOrganization/CLI

CLI

Author: romainljsimon

.gitignore

@@ -16,5 +16,6 @@ Manifest.toml
 log_output/
 log_error/
 data/
+deps/build.log
 
 !config_0.xyz

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"

deps/build.jl

@@ -0,0 +1 @@
+using ParticlesMC; ParticlesMC.comonicon_install()

scripts/main.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
+end # module IO

scripts/parse_input.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)

src/IO/IO.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

src/IO/exyz.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))