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Use iteration methods in basis_vectors, MetricTensor & cellparameters #48

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Merged
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May 29, 2021
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Use iteration methods in basis_vectors, MetricTensor & cellparameters #48

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Use iteration methods in `basis_vectors`
singularitti May 29, 2021
dc6c539
Use iteration methods in `MetricTensor` & `cellparameters`
singularitti May 29, 2021
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5 changes: 1 addition & 4 deletions src/lattice.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -102,10 +102,7 @@ function Lattice(a, b, c, α, β, γ)
return Lattice(a1, a2, a3)
end

function basis_vectors(lattice::Lattice)
data = lattice.data
return data[:, 1], data[:, 2], data[:, 3]
end
basis_vectors(lattice::Lattice) = lattice[:, 1], lattice[:, 2], lattice[:, 3]

centering(::Bravais{A,B}) where {A,B} = B()

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6 changes: 2 additions & 4 deletions src/metric.jl
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Expand Up @@ -9,7 +9,7 @@ end
MetricTensor(m::AbstractMatrix) = MetricTensor(SHermitianCompact{3}(m))
function MetricTensor(𝐚::AbstractVector, 𝐛::AbstractVector, 𝐜::AbstractVector)
vecs = (𝐚, 𝐛, 𝐜)
return MetricTensor([dot(vecs[i], vecs[j]) for i in 1:3, j in 1:3])
return MetricTensor([dot(vᵢ, vⱼ) for vᵢ in vecs, vⱼ in vecs])
end
function MetricTensor(a, b, c, α, β, γ)
g₁₂ = a * b * cos(γ)
Expand All @@ -21,9 +21,7 @@ end
Lattice(g::MetricTensor) = Lattice(cellparameters(g))

function cellparameters(g::MetricTensor)
data = g.data
a², b², c², ab, ac, bc =
data[1, 1], data[2, 2], data[3, 3], data[1, 2], data[1, 3], data[2, 3]
a², b², c², ab, ac, bc = g[1, 1], g[2, 2], g[3, 3], g[1, 2], g[1, 3], g[2, 3]
a, b, c = map(sqrt, (a², b², c²))
γ, β, α = acos(ab / (a * b)), acos(ac / (a * c)), acos(bc / (b * c))
return a, b, c, α, β, γ
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