bugfixes

src/atomsbase.jl

@@ -32,8 +32,6 @@ for (sym, name) in _list_of_properties
    @eval symbol(::typeof($name)) = $(Meta.quot(sym))
 end
 
-atomic_number(atom::PState) = atomic_number(atomic_symbol(atom))
-
 _post(p, a) = a 
 _post(::typeof(atomic_symbol), sym::Symbol) = ChemicalElement(sym)
 _post(::typeof(atomic_symbol), z::Integer) = ChemicalElement(z)
@@ -72,7 +70,8 @@ Base.length(at::AosSystem) = length(at.particles)
 Base.getindex(at::AosSystem, i::Int) = at.particles[i]
 Base.getindex(at::AosSystem, inds::AbstractVector) = at.particles[inds]
 
-for (sym, name) in [ _list_of_properties; [(:ignore, :atomic_number) ] ]
+# for (sym, name) in [ _list_of_properties; [(:ignore, :atomic_number) ] ]
+for (sym, name) in _list_of_properties
    @eval $name(sys::AosSystem) = [ $name(x) for x in sys.particles ]
    @eval $name(sys::AosSystem, i::Integer) = $name(sys.particles[i])
    @eval $name(sys::AosSystem, inds::AbstractVector) = [$name(sys.particles[i]) for i in inds]
@@ -134,21 +133,32 @@ end
 Base.getindex(sys::SoaSystem, inds::AbstractVector{<: Integer}) = 
       [ sys[i] for i in inds ]
 
-
-for (sym, name) in [ _list_of_properties; [(:ignore, :atomic_number) ] ]
+# for (sym, name) in [ _list_of_properties; [(:ignore, :atomic_number) ] ]
+for (sym, name) in _list_of_properties
    @eval $name(sys::SoaSystem) = copy(sys.arrays.$sym)
    @eval $name(sys::SoaSystem, i::Integer) = sys.arrays.$sym[i]
    @eval $name(sys::SoaSystem, inds::AbstractVector) = sys.arrays.$sym[inds]
 end
 
-
 get_cell(at::SoaSystem) = at.cell
 
 for f in (:n_dimensions, :bounding_box, :boundary_conditions, :periodicity)
    @eval $f(at::SoaSystem) = $f(at.cell)
 end
 
 
+# ---------------------------------------------------
+# atomic_number overload 
+
+atomic_number(atom::PState) = 
+      atomic_number(atomic_symbol(atom))
+
+atomic_number(sys::Union{SoaSystem, AosSystem}, i::Integer) = 
+      atomic_number(atomic_symbol(sys, i))
+
+atomic_number(sys::Union{SoaSystem, AosSystem}, args...) = 
+      atomic_number.(atomic_symbol(sys, args...))
+
 
 
 # ---------------------------------------------------------------
@@ -181,13 +191,13 @@ for (sym, name) in _list_of_properties
          for i = 1:length(sys) 
             $set_name_ip(sys, i, Rs[i])
          end
+         return sys  
       end
-      return nothing 
    end
    @eval begin 
       function $set_names_ip(sys::SoaSystem, R::AbstractVector)
          copy!(sys.arrays.$sym, R)
-         return nothing 
+         return sys  
       end
    end
 end

test/test_atomsbase.jl

@@ -9,14 +9,15 @@ using LinearAlgebra: I
 ## 
 #generate an atom and check that the accessors work
 
+Z0 = 6 
 x = PState(𝐫 = SA[1.0, 2.0, 3.0], 𝐯 = SA[0.1, 0.2, 0.3], 
-           𝑚 = 1.0, 𝑍 = ChemicalElement(6) )
+           𝑚 = 1.0, 𝑍 = ChemicalElement(Z0) )
 display(x)           
 @test position(x) == x.𝐫
 @test velocity(x) == x.𝐯
 @test atomic_mass(x) == x.𝑚
 @test atomic_symbol(x) == x.𝑍
-@test atomic_number(x) == 6
+@test atomic_number(x) == Z0
 
 
 ## 
@@ -54,6 +55,11 @@ for f in (get_cell, periodicity, boundary_conditions, bounding_box, n_dimensions
    @test f(aos) == f(soa)
 end
 
+for _sys in (aos, soa)
+   @test atomic_number(_sys) == fill(14, length(_sys))
+   @test atomic_number(_sys, 5) == 14 
+   @test atomic_number(_sys, [2,4,7]) == fill(14, 3)
+end
 
 ## 
 # some performance related tests