fix angle constraint changes

Author: ejmeitz

Project.toml

@@ -50,7 +50,7 @@ MollyKernelDensityExt = "KernelDensity"
 MollyPythonCallExt = "PythonCall"
 
 [compat]
-AcceleratedKernels = "0.4.3"
+AcceleratedKernels = "0.4.2"
 Atomix = "0.1, 1.0"
 AtomsBase = "0.5"
 AtomsCalculators = "0.2"

src/constraints/constraints.jl

@@ -293,12 +293,9 @@ function build_clusters(
 
     # Now that we know angle_constraints do not interact with
     # any of the distance constraints we can build their clusters
-    clusters_angle = ConstraintCluster{3,3}[]
-    for ac in angle_constraints
-        push!(clusters_angle, to_cluster(ac))
-    end
+    clusters_angle = StructArray(to_cluster_data(ac) for ac in angle_constraints)
 
-    return clusters12, clusters23, clusters34, StructArray(clusters_angle)
+    return clusters12, clusters23, clusters34, clusters_angle
 end
 
 function build_clusters(

src/constraints/constraints_kernel_helper.jl

@@ -28,12 +28,13 @@ struct Cluster12Data{D} <: ConstraintKernelData{D, 1, 2}
     dist12::D
 end
 
-interactions(kd::Cluster12Data) = ((kd.k1, kd.k2, kd.dist12), )
-
 function ConstraintKernelData(k1::Int32, k2::Int32, dist12::D) where D
     return Cluster12Data{D}(k1, k2, dist12)
 end
 
+interactions(kd::Cluster12Data) = ((kd.k1, kd.k2, kd.dist12), )
+
+
 struct Cluster23Data{D} <: ConstraintKernelData{D, 2, 3}
     k1::Int32
     k2::Int32
@@ -42,14 +43,14 @@ struct Cluster23Data{D} <: ConstraintKernelData{D, 2, 3}
     dist13::D
 end
 
-interactions(kd::Cluster23Data) = ((kd.k1, kd.k2, kd.dist12), (kd.k1, kd.k3, kd.dist13))
-idx_keys(::Type{<:Cluster23Data}) = (:k1, :k2, :k3)
-dist_keys(::Type{<:Cluster23Data}) = (:dist12, :dist13)
-
 function ConstraintKernelData(k1::Int32, k2::Int32, k3::Int32, dist12::D, dist13::D) where D
     return Cluster23Data{D}(k1, k2, k3, dist12, dist13)
 end
 
+interactions(kd::Cluster23Data) = ((kd.k1, kd.k2, kd.dist12), (kd.k1, kd.k3, kd.dist13))
+idx_keys(::Type{<:Cluster23Data}) = (:k1, :k2, :k3)
+dist_keys(::Type{<:Cluster23Data}) = (:dist12, :dist13)
+
 struct Cluster34Data{D} <: ConstraintKernelData{D, 3, 4}
     k1::Int32
     k2::Int32
@@ -60,14 +61,14 @@ struct Cluster34Data{D} <: ConstraintKernelData{D, 3, 4}
     dist14::D
 end
 
-interactions(kd::Cluster34Data) = ((kd.k1, kd.k2, kd.dist12), (kd.k1, kd.k3, kd.dist13), (kd.k1, kd.k4, kd.dist14))
-idx_keys(::Type{<:Cluster34Data}) = (:k1, :k2, :k3, :k4)
-dist_keys(::Type{<:Cluster34Data}) = (:dist12, :dist13, :dist14)
-
 function ConstraintKernelData(k1::Int32, k2::Int32, k3::Int32, k4::Int32, dist12::D, dist13::D, dist14::D) where D
     return Cluster34Data{D}(k1, k2, k3, k4, dist12, dist13, dist14)
 end
 
+interactions(kd::Cluster34Data) = ((kd.k1, kd.k2, kd.dist12), (kd.k1, kd.k3, kd.dist13), (kd.k1, kd.k4, kd.dist14))
+idx_keys(::Type{<:Cluster34Data}) = (:k1, :k2, :k3, :k4)
+dist_keys(::Type{<:Cluster34Data}) = (:dist12, :dist13, :dist14)
+
 struct AngleClusterData{D} <: ConstraintKernelData{D, 3, 3}
     k1::Int32
     k2::Int32
@@ -77,6 +78,11 @@ struct AngleClusterData{D} <: ConstraintKernelData{D, 3, 3}
     dist23::D
 end
 
+function ConstraintKernelData(k1::Int32, k2::Int32, k3::Int32, dist12::D, dist13::D, dist23::D) where D
+    return AngleClusterData{D}(k1, k2, k3, dist12, dist13, dist23)
+end
+
+
 interactions(kd::AngleClusterData) = ((kd.k1, kd.k2, kd.dist12), (kd.k1, kd.k3, kd.dist13), (kd.k2, kd.k3, kd.dist23))
 idx_keys(::Type{<:AngleClusterData}) = (:k1, :k2, :k3)
 dist_keys(::Type{<:AngleClusterData}) = (:dist12, :dist13, :dist23)