add compose

MurrellGroup · Nov 6, 2023 · 00f84e8 · 00f84e8
1 parent 0d76040
commit 00f84e8
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Showing 2 changed files with 35 additions and 7 deletions.
diff --git a/src/MessagePassingIPA.jl b/src/MessagePassingIPA.jl
@@ -79,6 +79,21 @@ inverse_transform(rigid::RigidTransformation{T}, y::AbstractArray{T,3}) where {T
         y .- unsqueeze(rigid.translations, dims=2),
     )
 
+"""
+    compose(rigid1::RigidTransformation, rigid2::RigidTransformation)
+
+Compose two rigid transformations.
+"""
+function compose(
+    rigid1::RigidTransformation{T},
+    rigid2::RigidTransformation{T},
+) where {T}
+    rotations = batched_mul(rigid1.rotations, rigid2.rotations)
+    translations =
+        batched_vec(rigid1.rotations, rigid2.translations) + rigid1.translations
+    return RigidTransformation(rotations, translations)
+end
+
 
 # Invariant point attention
 # -------------------------

diff --git a/test/runtests.jl b/test/runtests.jl
@@ -1,4 +1,4 @@
-using MessagePassingIPA
+using MessagePassingIPA: RigidTransformation, InvariantPointAttention, transform, inverse_transform, compose, rigid_from_3points
 using GraphNeuralNetworks: rand_graph
 using Rotations: RotMatrix
 using Test
@@ -8,17 +8,30 @@ using Test
         n = 100
         rotations = stack(rand(RotMatrix{3,Float32}) for _ in 1:n)
         translations = randn(Float32, 3, n)
-        rigid = MessagePassingIPA.RigidTransformation(rotations, translations)
+        rigid = RigidTransformation(rotations, translations)
         x = randn(Float32, 3, 12, n)
-        y = MessagePassingIPA.transform(rigid, x)
+        y = transform(rigid, x)
         @test size(x) == size(y)
-        @test x ≈ MessagePassingIPA.inverse_transform(rigid, y)
+        @test x ≈ inverse_transform(rigid, y)
+
+        n = 100
+        rigid1 =
+            RigidTransformation(stack(rand(RotMatrix{3,Float32})
+                                      for _ in 1:n), randn(Float32, 3, n))
+        rigid2 =
+            RigidTransformation(stack(rand(RotMatrix{3,Float32})
+                                      for _ in 1:n), randn(Float32, 3, n))
+        rigid12 = compose(rigid1, rigid2)
+        x = randn(Float32, 3, 12, n)
+        @test transform(rigid12, x) ≈ transform(rigid1, transform(rigid2, x))
+        y = transform(rigid12, x)
+        @test x ≈ inverse_transform(rigid2, inverse_transform(rigid1, y))
     end
 
     @testset "InvariantPointAttention" begin
         n_dims_s = 32
         n_dims_z = 16
-        ipa = MessagePassingIPA.InvariantPointAttention(n_dims_s, n_dims_z)
+        ipa = InvariantPointAttention(n_dims_s, n_dims_z)
 
         n_nodes = 100
         n_edges = 500
@@ -31,7 +44,7 @@ using Test
         x1 = c .+ randn(Float32, 3, n_nodes)
         x2 = c .+ randn(Float32, 3, n_nodes)
         x3 = c .+ randn(Float32, 3, n_nodes)
-        rigid1 = MessagePassingIPA.RigidTransformation(MessagePassingIPA.rigid_from_3points(x1, x2, x3)...)
+        rigid1 = RigidTransformation(rigid_from_3points(x1, x2, x3)...)
         @test ipa(g, s, z, rigid1) isa Matrix{Float32}
         @test size(ipa(g, s, z, rigid1)) == (n_dims_s, n_nodes)
 
@@ -40,7 +53,7 @@ using Test
         x1 = R * x1 .+ t
         x2 = R * x2 .+ t
         x3 = R * x3 .+ t
-        rigid2 = MessagePassingIPA.RigidTransformation(MessagePassingIPA.rigid_from_3points(x1, x2, x3)...)
+        rigid2 = RigidTransformation(rigid_from_3points(x1, x2, x3)...)
         @test ipa(g, s, z, rigid1) ≈ ipa(g, s, z, rigid2)
     end
 end