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Deprecate AbstractLattice subtyping from AbstractMatrix #18

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merged 11 commits into from
Oct 7, 2023
Merged

Deprecate AbstractLattice subtyping from AbstractMatrix #18

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8be734d
Deprecate `AbstractLattice` subtyping from `AbstractMatrix`
singularitti Oct 7, 2023
14bd24b
Make `Lattice` immutable & apply `@struct_hash_equal_isequal_isapprox`
singularitti Oct 7, 2023
eed1b46
Deprecate Array & broadcasting interface for `Lattice`
singularitti Oct 7, 2023
a13983c
Fix `basisvectors`, deprecate `eachbasisvector` for `Lattice`
singularitti Oct 7, 2023
a1d7609
Add `zero` for `Lattice`
singularitti Oct 7, 2023
b1e57b5
Extend `+` `-` on `Lattice` with `Number`s
singularitti Oct 7, 2023
0e3e027
Apply `@struct_hash_equal_isequal_isapprox` onto `ReciprocalLattice`
singularitti Oct 7, 2023
985b886
Fix `basisvectors`, deprecate `eachbasisvector` for `ReciprocalLattice`
singularitti Oct 7, 2023
d813941
Deprecate Array & broadcasting interface for `ReciprocalLattice`
singularitti Oct 7, 2023
bf96a5a
Extend `+` `-` on `ReciprocalLattice` with `Number`s
singularitti Oct 7, 2023
bfcbfeb
Remove all `eachbasisvector`
singularitti Oct 7, 2023
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2 changes: 0 additions & 2 deletions docs/src/lib/public.md
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Original file line number Diff line number Diff line change
Expand Up @@ -20,15 +20,13 @@ Pages = ["public.md"]
```@docs
Lattice
basisvectors(::Lattice)
eachbasisvector(::Lattice)
```

### Reciprocal lattices

```@docs
ReciprocalLattice
basisvectors(::ReciprocalLattice)
eachbasisvector(::ReciprocalLattice)
reciprocal
```

Expand Down
77 changes: 35 additions & 42 deletions src/lattice.jl
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Original file line number Diff line number Diff line change
@@ -1,13 +1,14 @@
using StaticArrays: MMatrix, SDiagonal
using StructEquality: @struct_hash_equal_isequal_isapprox

export Lattice, eachbasisvector, basisvectors
export Lattice, basisvectors

"""
AbstractLattice{T} <: AbstractMatrix{T}

Represent the real lattices and the reciprocal lattices.
"""
abstract type AbstractLattice{T} <: AbstractMatrix{T} end
abstract type AbstractLattice{T} end
"""
Lattice(data::AbstractMatrix)

Expand All @@ -17,7 +18,7 @@
The basis vectors of the matrix are stored as columns.

# Examples
```jldoctest

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doctest failure in ~/work/CrystallographyCore.jl/CrystallographyCore.jl/src/lattice.jl:21-31

```jldoctest
julia> Lattice([
           1.2 4.5 7.8
           2.3 5.6 8.9
           3.4 6.7 9.1
       ])
3×3 Lattice{Float64}
 1.2  4.5  7.8
 2.3  5.6  8.9
 3.4  6.7  9.1
```

Subexpression:

Lattice([
    1.2 4.5 7.8
    2.3 5.6 8.9
    3.4 6.7 9.1
])

Evaluated output:

Lattice{Float64}
 1.2  4.5  7.8
 2.3  5.6  8.9
 3.4  6.7  9.1

Expected output:

3×3 Lattice{Float64}
 1.2  4.5  7.8
 2.3  5.6  8.9
 3.4  6.7  9.1


  diff = 
    Warning: Diff output requires color.
    3×3 Lattice{Float64}
     1.2  4.5  7.8
     2.3  5.6  8.9
     3.4  6.7  9.1
julia> Lattice([
1.2 4.5 7.8
2.3 5.6 8.9
Expand All @@ -29,7 +30,7 @@
3.4 6.7 9.1
```
"""
mutable struct Lattice{T} <: AbstractLattice{T}
@struct_hash_equal_isequal_isapprox struct Lattice{T} <: AbstractLattice{T}
data::MMatrix{3,3,T,9}
end
Lattice(data::AbstractMatrix) = Lattice(MMatrix{3,3}(data))
Expand All @@ -39,7 +40,7 @@
Construct a `Lattice` from three basis vectors.

# Examples
```jldoctest

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```jldoctest
julia> 𝐚, 𝐛, 𝐜 = [1.2, 2.3, 3.4], [4.5, 5.6, 6.7], [7.8, 8.9, 9.10];

julia> Lattice(𝐚, 𝐛, 𝐜)
3×3 Lattice{Float64}
 1.2  4.5  7.8
 2.3  5.6  8.9
 3.4  6.7  9.1
```

Subexpression:

Lattice(𝐚, 𝐛, 𝐜)

Evaluated output:

Lattice{Float64}
 1.2  4.5  7.8
 2.3  5.6  8.9
 3.4  6.7  9.1

Expected output:

3×3 Lattice{Float64}
 1.2  4.5  7.8
 2.3  5.6  8.9
 3.4  6.7  9.1


  diff = 
    Warning: Diff output requires color.
    3×3 Lattice{Float64}
     1.2  4.5  7.8
     2.3  5.6  8.9
     3.4  6.7  9.1
julia> 𝐚, 𝐛, 𝐜 = [1.2, 2.3, 3.4], [4.5, 5.6, 6.7], [7.8, 8.9, 9.10];

julia> Lattice(𝐚, 𝐛, 𝐜)
Expand All @@ -56,7 +57,7 @@
Construct a `Lattice` from, e.g., a vector of three basis vectors.

# Examples
```jldoctest

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```jldoctest
julia> Lattice([[1.2, 2.3, 3.4], [4.5, 5.6, 6.7], [7.8, 8.9, 9.10]])
3×3 Lattice{Float64}
 1.2  4.5  7.8
 2.3  5.6  8.9
 3.4  6.7  9.1

julia> Lattice(((1.1, 2.2, 3.1), (4.4, 5.5, 6.5), (7.3, 8.8, 9.9)))
3×3 Lattice{Float64}
 1.1  4.4  7.3
 2.2  5.5  8.8
 3.1  6.5  9.9

julia> Lattice((1.1, 2.2, 3.1, 4.4, 5.5, 6.5, 7.3, 8.8, 9.9))
3×3 Lattice{Float64}
 1.1  4.4  7.3
 2.2  5.5  8.8
 3.1  6.5  9.9

julia> Lattice(i * 1.1 for i in 1:9)
3×3 Lattice{Float64}
 1.1  4.4  7.700000000000001
 2.2  5.5  8.8
 3.3000000000000003  6.6000000000000005  9.9

julia> using Unitful, UnitfulAtomic

julia> Lattice(
           [4u"nm", 0u"m", 0.0u"cm"],
           [0u"cm", 180.0u"bohr", 0u"m"],
           [0u"bohr", 0u"nm", (3//1) * u"angstrom"],
       )
3×3 Lattice{Quantity{Float64, 𝐋, Unitful.FreeUnits{(m,), 𝐋, nothing}}}
 4.0e-9 m  0.0 m  0.0 m
 0.0 m  9.525189796254e-9 m  0.0 m
 0.0 m  0.0 m  3.0e-10 m
```

Subexpression:

Lattice([[1.2, 2.3, 3.4], [4.5, 5.6, 6.7], [7.8, 8.9, 9.10]])

Evaluated output:

Lattice{Float64}
 1.2  4.5  7.8
 2.3  5.6  8.9
 3.4  6.7  9.1

Expected output:

3×3 Lattice{Float64}
 1.2  4.5  7.8
 2.3  5.6  8.9
 3.4  6.7  9.1


  diff = 
    Warning: Diff output requires color.
    3×3 Lattice{Float64}
     1.2  4.5  7.8
     2.3  5.6  8.9
     3.4  6.7  9.1

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doctest failure in ~/work/CrystallographyCore.jl/CrystallographyCore.jl/src/lattice.jl:60-96

```jldoctest
julia> Lattice([[1.2, 2.3, 3.4], [4.5, 5.6, 6.7], [7.8, 8.9, 9.10]])
3×3 Lattice{Float64}
 1.2  4.5  7.8
 2.3  5.6  8.9
 3.4  6.7  9.1

julia> Lattice(((1.1, 2.2, 3.1), (4.4, 5.5, 6.5), (7.3, 8.8, 9.9)))
3×3 Lattice{Float64}
 1.1  4.4  7.3
 2.2  5.5  8.8
 3.1  6.5  9.9

julia> Lattice((1.1, 2.2, 3.1, 4.4, 5.5, 6.5, 7.3, 8.8, 9.9))
3×3 Lattice{Float64}
 1.1  4.4  7.3
 2.2  5.5  8.8
 3.1  6.5  9.9

julia> Lattice(i * 1.1 for i in 1:9)
3×3 Lattice{Float64}
 1.1  4.4  7.700000000000001
 2.2  5.5  8.8
 3.3000000000000003  6.6000000000000005  9.9

julia> using Unitful, UnitfulAtomic

julia> Lattice(
           [4u"nm", 0u"m", 0.0u"cm"],
           [0u"cm", 180.0u"bohr", 0u"m"],
           [0u"bohr", 0u"nm", (3//1) * u"angstrom"],
       )
3×3 Lattice{Quantity{Float64, 𝐋, Unitful.FreeUnits{(m,), 𝐋, nothing}}}
 4.0e-9 m  0.0 m  0.0 m
 0.0 m  9.525189796254e-9 m  0.0 m
 0.0 m  0.0 m  3.0e-10 m
```

Subexpression:

Lattice(((1.1, 2.2, 3.1), (4.4, 5.5, 6.5), (7.3, 8.8, 9.9)))

Evaluated output:

Lattice{Float64}
 1.1  4.4  7.3
 2.2  5.5  8.8
 3.1  6.5  9.9

Expected output:

3×3 Lattice{Float64}
 1.1  4.4  7.3
 2.2  5.5  8.8
 3.1  6.5  9.9


  diff = 
    Warning: Diff output requires color.
    3×3 Lattice{Float64}
     1.1  4.4  7.3
     2.2  5.5  8.8
     3.1  6.5  9.9

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doctest failure in ~/work/CrystallographyCore.jl/CrystallographyCore.jl/src/lattice.jl:60-96

```jldoctest
julia> Lattice([[1.2, 2.3, 3.4], [4.5, 5.6, 6.7], [7.8, 8.9, 9.10]])
3×3 Lattice{Float64}
 1.2  4.5  7.8
 2.3  5.6  8.9
 3.4  6.7  9.1

julia> Lattice(((1.1, 2.2, 3.1), (4.4, 5.5, 6.5), (7.3, 8.8, 9.9)))
3×3 Lattice{Float64}
 1.1  4.4  7.3
 2.2  5.5  8.8
 3.1  6.5  9.9

julia> Lattice((1.1, 2.2, 3.1, 4.4, 5.5, 6.5, 7.3, 8.8, 9.9))
3×3 Lattice{Float64}
 1.1  4.4  7.3
 2.2  5.5  8.8
 3.1  6.5  9.9

julia> Lattice(i * 1.1 for i in 1:9)
3×3 Lattice{Float64}
 1.1  4.4  7.700000000000001
 2.2  5.5  8.8
 3.3000000000000003  6.6000000000000005  9.9

julia> using Unitful, UnitfulAtomic

julia> Lattice(
           [4u"nm", 0u"m", 0.0u"cm"],
           [0u"cm", 180.0u"bohr", 0u"m"],
           [0u"bohr", 0u"nm", (3//1) * u"angstrom"],
       )
3×3 Lattice{Quantity{Float64, 𝐋, Unitful.FreeUnits{(m,), 𝐋, nothing}}}
 4.0e-9 m  0.0 m  0.0 m
 0.0 m  9.525189796254e-9 m  0.0 m
 0.0 m  0.0 m  3.0e-10 m
```

Subexpression:

Lattice((1.1, 2.2, 3.1, 4.4, 5.5, 6.5, 7.3, 8.8, 9.9))

Evaluated output:

Lattice{Float64}
 1.1  4.4  7.3
 2.2  5.5  8.8
 3.1  6.5  9.9

Expected output:

3×3 Lattice{Float64}
 1.1  4.4  7.3
 2.2  5.5  8.8
 3.1  6.5  9.9


  diff = 
    Warning: Diff output requires color.
    3×3 Lattice{Float64}
     1.1  4.4  7.3
     2.2  5.5  8.8
     3.1  6.5  9.9

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doctest failure in ~/work/CrystallographyCore.jl/CrystallographyCore.jl/src/lattice.jl:60-96

```jldoctest
julia> Lattice([[1.2, 2.3, 3.4], [4.5, 5.6, 6.7], [7.8, 8.9, 9.10]])
3×3 Lattice{Float64}
 1.2  4.5  7.8
 2.3  5.6  8.9
 3.4  6.7  9.1

julia> Lattice(((1.1, 2.2, 3.1), (4.4, 5.5, 6.5), (7.3, 8.8, 9.9)))
3×3 Lattice{Float64}
 1.1  4.4  7.3
 2.2  5.5  8.8
 3.1  6.5  9.9

julia> Lattice((1.1, 2.2, 3.1, 4.4, 5.5, 6.5, 7.3, 8.8, 9.9))
3×3 Lattice{Float64}
 1.1  4.4  7.3
 2.2  5.5  8.8
 3.1  6.5  9.9

julia> Lattice(i * 1.1 for i in 1:9)
3×3 Lattice{Float64}
 1.1  4.4  7.700000000000001
 2.2  5.5  8.8
 3.3000000000000003  6.6000000000000005  9.9

julia> using Unitful, UnitfulAtomic

julia> Lattice(
           [4u"nm", 0u"m", 0.0u"cm"],
           [0u"cm", 180.0u"bohr", 0u"m"],
           [0u"bohr", 0u"nm", (3//1) * u"angstrom"],
       )
3×3 Lattice{Quantity{Float64, 𝐋, Unitful.FreeUnits{(m,), 𝐋, nothing}}}
 4.0e-9 m  0.0 m  0.0 m
 0.0 m  9.525189796254e-9 m  0.0 m
 0.0 m  0.0 m  3.0e-10 m
```

Subexpression:

Lattice(i * 1.1 for i in 1:9)

Evaluated output:

Lattice{Float64}
 1.1  4.4  7.700000000000001
 2.2  5.5  8.8
 3.3000000000000003  6.6000000000000005  9.9

Expected output:

3×3 Lattice{Float64}
 1.1  4.4  7.700000000000001
 2.2  5.5  8.8
 3.3000000000000003  6.6000000000000005  9.9


  diff = 
    Warning: Diff output requires color.
    3×3 Lattice{Float64}
     1.1  4.4  7.700000000000001
     2.2  5.5  8.8
     3.3000000000000003  6.6000000000000005  9.9

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doctest failure in ~/work/CrystallographyCore.jl/CrystallographyCore.jl/src/lattice.jl:60-96

```jldoctest
julia> Lattice([[1.2, 2.3, 3.4], [4.5, 5.6, 6.7], [7.8, 8.9, 9.10]])
3×3 Lattice{Float64}
 1.2  4.5  7.8
 2.3  5.6  8.9
 3.4  6.7  9.1

julia> Lattice(((1.1, 2.2, 3.1), (4.4, 5.5, 6.5), (7.3, 8.8, 9.9)))
3×3 Lattice{Float64}
 1.1  4.4  7.3
 2.2  5.5  8.8
 3.1  6.5  9.9

julia> Lattice((1.1, 2.2, 3.1, 4.4, 5.5, 6.5, 7.3, 8.8, 9.9))
3×3 Lattice{Float64}
 1.1  4.4  7.3
 2.2  5.5  8.8
 3.1  6.5  9.9

julia> Lattice(i * 1.1 for i in 1:9)
3×3 Lattice{Float64}
 1.1  4.4  7.700000000000001
 2.2  5.5  8.8
 3.3000000000000003  6.6000000000000005  9.9

julia> using Unitful, UnitfulAtomic

julia> Lattice(
           [4u"nm", 0u"m", 0.0u"cm"],
           [0u"cm", 180.0u"bohr", 0u"m"],
           [0u"bohr", 0u"nm", (3//1) * u"angstrom"],
       )
3×3 Lattice{Quantity{Float64, 𝐋, Unitful.FreeUnits{(m,), 𝐋, nothing}}}
 4.0e-9 m  0.0 m  0.0 m
 0.0 m  9.525189796254e-9 m  0.0 m
 0.0 m  0.0 m  3.0e-10 m
```

Subexpression:

Lattice(
    [4u"nm", 0u"m", 0.0u"cm"],
    [0u"cm", 180.0u"bohr", 0u"m"],
    [0u"bohr", 0u"nm", (3//1) * u"angstrom"],
)

Evaluated output:

Lattice{Quantity{Float64, 𝐋, Unitful.FreeUnits{(m,), 𝐋, nothing}}}
 4.0e-9 m  0.0 m  0.0 m
 0.0 m  9.525189796254e-9 m  0.0 m
 0.0 m  0.0 m  3.0e-10 m

Expected output:

3×3 Lattice{Quantity{Float64, 𝐋, Unitful.FreeUnits{(m,), 𝐋, nothing}}}
 4.0e-9 m  0.0 m  0.0 m
 0.0 m  9.525189796254e-9 m  0.0 m
 0.0 m  0.0 m  3.0e-10 m


  diff = 
    Warning: Diff output requires color.
    3×3 Lattice{Quantity{Float64, 𝐋, Unitful.FreeUnits{(m,), 𝐋, nothing}}}
     4.0e-9 m  0.0 m  0.0 m
     0.0 m  9.525189796254e-9 m  0.0 m
     0.0 m  0.0 m  3.0e-10 m
julia> Lattice([[1.2, 2.3, 3.4], [4.5, 5.6, 6.7], [7.8, 8.9, 9.10]])
3×3 Lattice{Float64}
1.2 4.5 7.8
Expand Down Expand Up @@ -113,14 +114,8 @@

Get the three basis vectors from a lattice.
"""
basisvectors(lattice::Lattice) = Tuple(eachcol(lattice))

"""
eachbasisvector(lattice::Lattice)

Iterate over the three basis vectors of a lattice.
"""
eachbasisvector(lattice::Lattice) = eachcol(lattice)
basisvectors(lattice::Lattice) =
lattice[begin:(begin + 2)], lattice[(begin + 3):(begin + 5)], lattice[(begin + 6):end]

# See https://github.com/JuliaLang/julia/blob/v1.10.0-beta1/stdlib/LinearAlgebra/src/uniformscaling.jl#L130-L131
Base.one(::Type{Lattice{T}}) where {T} = Lattice(SDiagonal(one(T), one(T), one(T)))
Expand All @@ -131,42 +126,40 @@
Lattice(SDiagonal(oneunit(T), oneunit(T), oneunit(T)))
Base.oneunit(lattice::Lattice) = oneunit(typeof(lattice))

Base.parent(lattice::Lattice) = lattice.data
# See https://github.com/JuliaLang/julia/blob/v1.10.0-beta1/stdlib/LinearAlgebra/src/uniformscaling.jl#L134-L135
Base.zero(::Type{Lattice{T}}) where {T} = Lattice(zeros(T, 3, 3))
Base.zero(lattice::Lattice) = zero(typeof(lattice))

# Similar to https://github.com/JuliaCollections/IterTools.jl/blob/0ecaa88/src/IterTools.jl#L1028-L1032
Base.iterate(iter::Lattice, state=1) = iterate(parent(iter), state)

Base.IteratorSize(::Type{<:Lattice}) = Base.HasShape{2}()

Base.eltype(::Type{Lattice{T}}) where {T} = T

Base.length(::Lattice) = 9

Base.size(::Lattice) = (3, 3)
# See https://github.com/rafaqz/DimensionalData.jl/blob/bd28d08/src/array/array.jl#L74
Base.size(lattice::Lattice, dim) = size(parent(lattice), dim) # Here, `parent(A)` is necessary to avoid `StackOverflowError`.

Base.getindex(lattice::Lattice, i::Int) = getindex(parent(lattice), i)
Base.getindex(lattice::Lattice, I...) = getindex(parent(lattice), I...)
Base.parent(lattice::Lattice) = lattice.data

Base.setindex!(lattice::Lattice, v, i::Int) = setindex!(parent(lattice), v, i)
Base.setindex!(lattice::Lattice, X, I...) = setindex!(parent(lattice), X, I...)
Base.getindex(lattice::Lattice, i...) = getindex(parent(lattice), i...)

Base.IndexStyle(::Type{<:Lattice}) = IndexLinear()
Base.firstindex(::Lattice) = 1

# Customizing broadcasting
# See https://github.com/JuliaArrays/StaticArraysCore.jl/blob/v1.4.2/src/StaticArraysCore.jl#L397-L398
# and https://github.com/JuliaLang/julia/blob/v1.10.0-beta1/stdlib/LinearAlgebra/src/structuredbroadcast.jl#L7-L14
struct LatticeStyle <: Broadcast.AbstractArrayStyle{2} end
LatticeStyle(::Val{2}) = LatticeStyle()
LatticeStyle(::Val{N}) where {N} = Broadcast.DefaultArrayStyle{N}()
Base.lastindex(::Lattice) = 9

Base.BroadcastStyle(::Type{<:Lattice}) = LatticeStyle()
Base.:*(lattice::Lattice, x::Number) = Lattice(parent(lattice) * x)
Base.:*(x::Number, lattice::Lattice) = lattice * x

Base.similar(::Broadcast.Broadcasted{LatticeStyle}, ::Type{T}) where {T} =
similar(Lattice{T}, 3, 3)
# Override https://github.com/JuliaLang/julia/blob/v1.10.0-beta2/base/abstractarray.jl#L839
function Base.similar(lattice::Lattice, ::Type{T}, dims::Dims) where {T}
if dims == size(lattice)
return Lattice(similar(Matrix{T}, dims))
else
throw(ArgumentError("invalid dims `$dims` for `Lattice`!"))
end
end
# Override https://github.com/JuliaLang/julia/blob/v1.10.0-beta1/base/abstractarray.jl#L874
function Base.similar(::Type{Lattice{T}}, dims::Dims) where {T}
if dims == (3, 3)
return Lattice(similar(Matrix{T}, dims))
else
throw(ArgumentError("invalid dims `$dims` for `Lattice`!"))
end
end
Base.:/(lattice::Lattice, x::Number) = Lattice(parent(lattice) / x)

Base.:+(lattice::Lattice) = lattice
Base.:+(lattice::Lattice, x::Number) = Lattice(parent(lattice) .+ x)
Base.:+(x::Number, lattice::Lattice) = lattice + x

Base.:-(lattice::Lattice) = -one(eltype(lattice)) * lattice
Base.:-(lattice::Lattice, x::Number) = Lattice(parent(lattice) .- x)
Base.:-(x::Number, lattice::Lattice) = -lattice + x
74 changes: 24 additions & 50 deletions src/reciprocal.jl
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@@ -1,7 +1,5 @@
using LinearAlgebra: I, det, cross

import Base: *, /

export ReciprocalLattice, reciprocal, isreciprocal

"""
Expand All @@ -15,7 +13,7 @@ Construct a `ReciprocalLattice` from a matrix.
!!! warning
Avoid using this constructor directly. Use `reciprocal` instead.
"""
struct ReciprocalLattice{T} <: AbstractLattice{T}
@struct_hash_equal_isequal_isapprox struct ReciprocalLattice{T} <: AbstractLattice{T}
data::MMatrix{3,3,T,9}
end
ReciprocalLattice(data::AbstractMatrix) = ReciprocalLattice(MMatrix{3,3}(data))
Expand All @@ -25,14 +23,8 @@ ReciprocalLattice(data::AbstractMatrix) = ReciprocalLattice(MMatrix{3,3}(data))

Get the three basis vectors from a reciprocal lattice.
"""
basisvectors(lattice::ReciprocalLattice) = Tuple(eachbasisvector(lattice))

"""
eachbasisvector(lattice::ReciprocalLattice)

Iterate over the three basis vectors of a reciprocal lattice.
"""
eachbasisvector(lattice::ReciprocalLattice) = eachcol(lattice)
basisvectors(lattice::ReciprocalLattice) =
lattice[begin:(begin + 2)], lattice[(begin + 3):(begin + 5)], lattice[(begin + 6):end]

"""
reciprocal(lattice::Lattice)
Expand All @@ -47,7 +39,7 @@ function reciprocal(lattice::Lattice)
end
function reciprocal(lattice::ReciprocalLattice)
Ω⁻¹ = det(lattice.data) # Cannot use `cellvolume`, it takes the absolute value!
𝐚⁻¹, 𝐛⁻¹, 𝐜⁻¹ = eachbasisvector(lattice)
𝐚⁻¹, 𝐛⁻¹, 𝐜⁻¹ = basisvectors(lattice)
return inv(Ω⁻¹) * Lattice(hcat(cross(𝐛⁻¹, 𝐜⁻¹), cross(𝐜⁻¹, 𝐚⁻¹), cross(𝐚⁻¹, 𝐛⁻¹)))
end

Expand All @@ -64,50 +56,32 @@ Base.oneunit(::Type{ReciprocalLattice{T}}) where {T} =
ReciprocalLattice(MMatrix{3,3}(SDiagonal(oneunit(T), oneunit(T), oneunit(T))))
Base.oneunit(lattice::ReciprocalLattice) = oneunit(typeof(lattice))

Base.parent(lattice::ReciprocalLattice) = lattice.data
# Similar to https://github.com/JuliaCollections/IterTools.jl/blob/0ecaa88/src/IterTools.jl#L1028-L1032
Base.iterate(iter::ReciprocalLattice, state=1) = iterate(parent(iter), state)

Base.IteratorSize(::Type{<:ReciprocalLattice}) = Base.HasShape{2}()

Base.eltype(::Type{ReciprocalLattice{T}}) where {T} = T

Base.length(::ReciprocalLattice) = 9

Base.size(::ReciprocalLattice) = (3, 3)
# See https://github.com/rafaqz/DimensionalData.jl/blob/bd28d08/src/array/array.jl#L74
Base.size(lattice::ReciprocalLattice, dim) = size(parent(lattice), dim) # Here, `parent(A)` is necessary to avoid `StackOverflowError`.

Base.getindex(lattice::ReciprocalLattice, i::Int) = getindex(parent(lattice), i)
Base.getindex(lattice::ReciprocalLattice, I...) = getindex(parent(lattice), I...)
Base.parent(lattice::ReciprocalLattice) = lattice.data

Base.setindex!(lattice::ReciprocalLattice, v, i::Int) = setindex!(parent(lattice), v, i)
Base.setindex!(lattice::ReciprocalLattice, X, I...) = setindex!(parent(lattice), X, I...)
Base.getindex(lattice::ReciprocalLattice, i...) = getindex(parent(lattice), i...)

Base.IndexStyle(::Type{<:ReciprocalLattice}) = IndexLinear()
Base.firstindex(::ReciprocalLattice) = 1

# Customizing broadcasting
# See https://github.com/JuliaArrays/StaticArraysCore.jl/blob/v1.4.2/src/StaticArraysCore.jl#L397-L398
# and https://github.com/JuliaLang/julia/blob/v1.10.0-beta1/stdlib/LinearAlgebra/src/structuredbroadcast.jl#L7-L14
struct ReciprocalLatticeStyle <: Broadcast.AbstractArrayStyle{2} end
ReciprocalLatticeStyle(::Val{2}) = ReciprocalLatticeStyle()
ReciprocalLatticeStyle(::Val{N}) where {N} = Broadcast.DefaultArrayStyle{N}()
Base.lastindex(::ReciprocalLattice) = 9

Base.BroadcastStyle(::Type{<:ReciprocalLattice}) = ReciprocalLatticeStyle()
Base.:*(lattice::ReciprocalLattice, x::Number) = ReciprocalLattice(parent(lattice) * x)
Base.:*(x::Number, lattice::ReciprocalLattice) = lattice * x

Base.similar(::Broadcast.Broadcasted{ReciprocalLatticeStyle}, ::Type{T}) where {T} =
similar(ReciprocalLattice{T}, 3, 3)
# Override https://github.com/JuliaLang/julia/blob/v1.10.0-beta2/base/abstractarray.jl#L839
function Base.similar(lattice::ReciprocalLattice, ::Type{T}, dims::Dims) where {T}
if dims == size(lattice)
return ReciprocalLattice(similar(Matrix{T}, dims))
else
throw(ArgumentError("invalid dims `$dims` for `Lattice`!"))
end
end
# Override https://github.com/JuliaLang/julia/blob/v1.10.0-beta1/base/abstractarray.jl#L874
function Base.similar(::Type{ReciprocalLattice{T}}, dims::Dims) where {T}
if dims == (3, 3)
return ReciprocalLattice(similar(Matrix{T}, dims))
else
throw(ArgumentError("invalid dims `$dims` for `ReciprocalLattice`!"))
end
end
Base.:/(lattice::ReciprocalLattice, x::Number) = ReciprocalLattice(parent(lattice) / x)

for op in (:*, :/)
for S in (:Lattice, :ReciprocalLattice)
for T in (:Lattice, :ReciprocalLattice)
@eval $op(::$S, ::$T) = error("undefined operation!")
end
end
end
Base.:+(lattice::ReciprocalLattice) = lattice

Base.:-(lattice::ReciprocalLattice) = -one(eltype(lattice)) * lattice
4 changes: 2 additions & 2 deletions test/lattice.jl
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@@ -1,4 +1,4 @@
using CrystallographyCore: Lattice, basisvectors, eachbasisvector
using CrystallographyCore: Lattice, basisvectors
using StaticArrays: MMatrix
using Unitful, UnitfulAtomic

Expand All @@ -13,7 +13,7 @@ using Unitful, UnitfulAtomic
@test Lattice(mat) == Lattice(MMatrix{3,3}(mat))
@test basisvectors(Lattice(mat)) ==
([1.2, 2.3, 3.4], [4.5, 5.6, 6.7], [7.8, 8.9, 9.1])
@test all(eachbasisvector(Lattice(mat)) .== basisvectors(Lattice(mat)))
@test all(basisvectors(Lattice(mat)) .== basisvectors(Lattice(mat)))
# Rectangular matrix
@test_throws DimensionMismatch Lattice([
1 2
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