add ability to construct with custom mass and symbol

Author: ejmeitz

src/bravais/2D_bravais.jl

@@ -5,35 +5,37 @@ export
     Hexagonal
 
 
-function Oblique(a::T, b::T, θ::T, atomic_symbol::Symbol, N::SVector{2}; charge = 0.0u"C") where T
+function Oblique(a::T, b::T, θ::T, atomic_symbol::Symbol, N::SVector{2}; charge = 0.0u"q") where T
     lattice = BravaisLattice(ObliqueLattice(a, b, θ), Primitive())
     basis = [Atom(atomic_symbol, [zero(a),zero(b)], charge = charge)]
     return Crystal(lattice,basis,N)
 end
 
-function Oblique(a::T, b::T, θ::T, atomic_mass::Number, N::SVector{2}; charge = 0.0u"C") where T
+function Oblique(a::T, b::T, θ::T, atomic_mass::Number, N::SVector{2}; 
+                    charge = 0.0u"q", atomic_symbol::Symbol = :unknown) where T
     lattice = BravaisLattice(ObliqueLattice(a, b, θ), Primitive())
-    basis = [Atom([zero(a),zero(b)], atomic_mass, charge = charge)]
+    basis = [Atom(atomic_symbol, [zero(a),zero(b)]; charge = charge, mass = atomic_mass)]
     return Crystal(lattice,basis,N)
 end
 
 #####
 
-function Rectangular(a::T, b::T, atomic_symbol::Symbol, N::SVector{2}; charge = 0.0u"C") where T
+function Rectangular(a::T, b::T, atomic_symbol::Symbol, N::SVector{2}; charge = 0.0u"q") where T
     lattice = BravaisLattice(RectangularLattice(a, b), Primitive())
     basis = [Atom(atomic_symbol, [zero(a),zero(b)], charge = charge)]
     return Crystal(lattice,basis,N)
 end
 
-function Rectangular(a::T, b::T, atomic_mass::Number, N::SVector{2}; charge = 0.0u"C") where T
+function Rectangular(a::T, b::T, atomic_mass::Number, N::SVector{2}; 
+                        charge = 0.0u"q", atomic_symbol::Symbol = :unknown) where T
     lattice = BravaisLattice(RectangularLattice(a, b), Primitive())
-    basis = [Atom([zero(a),zero(b)], atomic_mass, charge = charge)]
+    basis = [Atom(atomic_symbol, [zero(a),zero(b)]; mass = atomic_mass, charge = charge)]
     return Crystal(lattice,basis,N)
 end
 
 #####
 
-function RectangularCentered(a::T, b::T, atomic_symbol::Symbol, N::SVector{2}; charge = 0.0u"C") where T
+function RectangularCentered(a::T, b::T, atomic_symbol::Symbol, N::SVector{2}; charge = 0.0u"q") where T
     float_type = typeof(ustrip(a))
     half_a = float_type(0.5) * a
     half_b = float_type(0.5) * b
@@ -43,40 +45,43 @@ function RectangularCentered(a::T, b::T, atomic_symbol::Symbol, N::SVector{2}; c
     return Crystal(lattice,basis,N)
 end
 
-function RectangularCentered(a::T, b::T, atomic_mass::Number, N::SVector{2}; charge = 0.0u"C") where T
+function RectangularCentered(a::T, b::T, atomic_mass::Number, N::SVector{2}; 
+                                charge = 0.0u"q", atomic_symbol::Symbol = :unknown) where T
     float_type = typeof(ustrip(a))
     half_a = float_type(0.5) * a
     half_b = float_type(0.5) * b
     lattice = BravaisLattice(RectangularLattice(a, b), Primitive())
-    basis = [Atom([zero(a), zero(b)], atomic_mass, charge = charge),
-             Atom([half_a, half_b], atomic_mass, charge = charge)]
+    basis = [Atom(atomic_symbol, [zero(a), zero(b)]; mass = atomic_mass, charge = charge),
+             Atom(atomic_symbol, [half_a, half_b]; mass = atomic_mass, charge = charge)]
     return Crystal(lattice,basis,N)
 end
 
 #####
 
-function Square(a::T, atomic_symbol::Symbol, N::SVector{2}; charge = 0.0u"C") where T
+function Square(a::T, atomic_symbol::Symbol, N::SVector{2}; charge = 0.0u"q") where T
     lattice = BravaisLattice(SquareLattice(a), Primitive())
     basis = [Atom(atomic_symbol, [zero(a),zero(a)], charge = charge)]
     return Crystal(lattice,basis,N)
 end
 
-function Square(a::T, atomic_mass::Number, N::SVector{2}; charge = 0.0u"C")  where T
+function Square(a::T, atomic_mass::Number, N::SVector{2}; 
+                charge = 0.0u"q", atomic_symbol::Symbol = :unknown)  where T
     lattice = BravaisLattice(SquareLattice(a), Primitive())
-    basis = [Atom([zero(a),zero(a)], atomic_mass, charge = charge)]
+    basis = [Atom(atomic_symbol, [zero(a),zero(a)]; mass = atomic_mass, charge = charge)]
     return Crystal(lattice,basis,N)
 end
 
 #####
 
-function Hexagonal(a::T, atomic_symbol::Symbol, N::SVector{2}; charge = 0.0u"C")  where T
+function Hexagonal(a::T, atomic_symbol::Symbol, N::SVector{2}; charge = 0.0u"q")  where T
     lattice = BravaisLattice(Hexagonal2DLattice(a), Primitive())
     basis = [Atom(atomic_symbol, [zero(a),zero(a)], charge = charge)]
     return Crystal(lattice,basis,N)
 end
 
-function Hexagonal(a::T, atomic_mass::Number, N::SVector{2}; charge = 0.0u"C")  where T
+function Hexagonal(a::T, atomic_mass::Number, N::SVector{2}; 
+                    charge = 0.0u"q", atomic_symbol::Symbol = :unknown)  where T
     lattice = BravaisLattice(Hexagonal2DLattice(a), Primitive())
-    basis = [Atom([zero(a),zero(a)], atomic_mass, charge = charge)]
+    basis = [Atom(atomic_symbol, [zero(a),zero(a)]; mass = atomic_mass, charge = charge)]
     return Crystal(lattice,basis,N)
 end