Fixes, relax NNlib version

MurrellGroup · Sep 13, 2024 · b56d0f4 · b56d0f4 · AntonOresten · Sep 13, 2024
1 parent 486f722
commit b56d0f4
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Showing 3 changed files with 7 additions and 4 deletions.
diff --git a/Project.toml b/Project.toml
@@ -1,7 +1,7 @@
 name = "Backboner"
 uuid = "9ac9c2a2-1cfe-46d3-b3fd-6fa470ea56a7"
 authors = ["Anton Oresten <[email protected]>"]
-version = "0.12.0"
+version = "0.12.1"
 
 [deps]
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
@@ -12,7 +12,7 @@ StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"
 
 [compat]
 LinearAlgebra = "1"
-NNlib = "0.9"
+NNlib = "0.8, 0.9"
 PrecompileTools = "1"
 Rotations = "1"
 StaticArrays = "1"

diff --git a/src/bonds.jl b/src/bonds.jl
@@ -20,6 +20,9 @@ and `stride` is the number of points to skip after each step.
 get_distances(backbone::Backbone, start::Integer, step::Integer, stride::Integer) =
     norms(get_displacements(backbone, start, step, stride))
 
+const get_atom_displacements = get_displacements
+const get_atom_distances = get_distances
+
 _get_bond_lengths(bond_vectors::AbstractMatrix{<:Real}) = norms(bond_vectors)
 
 function _get_bond_angles(bond_vectors::AbstractMatrix{T}) where T

diff --git a/src/frames.jl b/src/frames.jl
@@ -125,7 +125,7 @@ function rotation_matrices_to_quaternions(R::AbstractArray{<:Real,3})
 
     # batched matmul, 4x1xN
     Q = batched_mul(qs, reshape(weights, 4, 1, :))
-    Q_normalized = q ./ norms(Q, dims=1)
+    Q_normalized = Q ./ norms(Q, dims=1)
 
-    return reshape(q_normalized, 4, :)
+    return reshape(Q_normalized, 4, :)
 end