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Eliminate non-singularity checks in lattice code #5

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Aug 9, 2023
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Eliminate non-singularity checks in lattice code #5

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10 changes: 0 additions & 10 deletions src/lattice.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -10,10 +10,6 @@
abstract type AbstractLattice{T} <: AbstractMatrix{T} end
struct Lattice{T} <: AbstractLattice{T}
data::MMatrix{3,3,T,9}
function Lattice{T}(data) where {T}
@assert !iszero(det3x3(data)) "lattice is singular!"
return new(data)
end
end
"""
Lattice(data::AbstractMatrix)
Expand All @@ -24,7 +20,7 @@
The basis vectors of the matrix are stored as columns.

# Examples
```jldoctest

Check failure on line 23 in src/lattice.jl

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GitHub Actions / Documentation 

doctest failure in ~/work/CrystallographyCore.jl/CrystallographyCore.jl/src/lattice.jl:23-33

```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([

Evaluated output:

ERROR: syntax: incomplete: premature end of input
Stacktrace:
 [1] top-level scope
   @ none:1

Expected output:

    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


  diff = 
    Warning: Diff output requires color.
        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  9.1ERROR: syntax: incomplete: premature end of input
    Stacktrace:
     [1] top-level scope
       @ none:1
julia> Lattice([
1.2 4.5 7.8
2.3 5.6 8.9
Expand Down Expand Up @@ -60,7 +56,7 @@
Construct a `Lattice` from, e.g., a vector of three basis vectors.

# Examples
```jldoctest

Check failure on line 59 in src/lattice.jl

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doctest failure in ~/work/CrystallographyCore.jl/CrystallographyCore.jl/src/lattice.jl:59-95

```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([

Evaluated output:

ERROR: syntax: incomplete: premature end of input
Stacktrace:
 [1] top-level scope
   @ none:1

Expected output:

    [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


  diff = 
    Warning: Diff output requires color.
        [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 mERROR: syntax: incomplete: premature end of input
    Stacktrace:
     [1] top-level scope
       @ none:1
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 @@ -130,9 +126,3 @@
bc::Broadcast.Broadcasted{Broadcast.ArrayStyle{Lattice}}, ::Type{S}
) where {S} = similar(Lattice{S}, axes(bc))
Lattice{S}(::UndefInitializer, dims) where {S} = Lattice(Array{S,length(dims)}(undef, dims))

# `LinearAlgebra.det` is much slower and more inaccurate than my simple `det3x3`.
function det3x3(matrix)
a, d, g, b, e, h, c, f, i = matrix # Only works for 3×3 matrices
return a * e * i + b * f * g + c * d * h - c * e * g - b * d * i - a * f * h
end
6 changes: 0 additions & 6 deletions test/lattice.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -10,12 +10,6 @@ using Unitful, UnitfulAtomic
3.4 6.7 9.1
]
@test Lattice(mat) == Lattice(MMatrix{3,3}(mat))
# Singular matrix
@test_throws AssertionError Lattice([
1 2 3
4 5 6
7 8 9
])
# Rectangular matrix
@test_throws DimensionMismatch Lattice([
1 2
Expand Down
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