first draft of descriptor.

Author: wcwitt

docs/src/tutorials/descriptor.jl

@@ -21,12 +21,8 @@ basis = ACE1x.ace_basis( elements = [:Si],
 descriptors = []
 config_types = []
 for atoms in dataset
-    descriptor = zeros(length(basis))
-    for i in 1:length(atoms)
-        descriptor += site_energy(basis, atoms, i)
-    end
-    descriptor /= length(atoms)
-    push!(descriptors, descriptor)
+    struct_descriptor = sum(site_descriptors(basis, atoms)) / length(atoms)
+    push!(descriptors, struct_descriptor)
     push!(config_types, atoms.data["config_type"].data)
 end
 

src/ACEpotentials.jl

@@ -16,6 +16,7 @@ include("solver.jl")
 include("regularizer.jl")
 include("read_params.jl")
 include("export.jl")
+include("descriptor.jl")
 
 include("analysis/potential_analysis.jl")
 include("analysis/dataset_analysis.jl")

src/descriptor.jl

@@ -1,21 +1,21 @@
-export descriptor, descriptors
+export site_descriptor, site_descriptors
 
 
 """
-    descriptor(basis, atoms::AbstractAtoms, i::Integer)
+    site_descriptor(basis, atoms::AbstractAtoms, i::Integer)
 
 Compute the site descriptor for the `i`th atom in `atoms`.
 """
-function descriptor(basis, atoms::AbstractAtoms, i::Integer)
+function site_descriptor(basis, atoms::AbstractAtoms, i::Integer)
    return site_energy(basis, atoms, i)
 end
 
 
 """
-    descriptor(basis, atoms::AbstractAtoms)
+    site_descriptor(basis, atoms::AbstractAtoms)
 
 Compute site descriptors for all atoms in `atoms`, returning them as a list.
 """
-function descriptors(basis, atoms::AbstractAtoms)
-    return [descriptor(basis, atoms, i) for i in 1:length(atoms)]
+function site_descriptors(basis, atoms::AbstractAtoms)
+    return [site_descriptor(basis, atoms, i) for i in 1:length(atoms)]
 end