Naming consistency

SunnySuite · Nov 1, 2024 · 20e8375 · 20e8375
1 parent 1365b6b
commit 20e8375
Show file tree

Hide file tree

Showing 4 changed files with 8 additions and 8 deletions.
diff --git a/src/Symmetry/Crystal.jl b/src/Symmetry/Crystal.jl
@@ -355,7 +355,7 @@ function is_spacegroup_type_consistent(sgt, latvecs)
 end
 
 
-function crystallographic_orbit_for_symops(position::Vec3, symops::Vector{SymOp}; symprec)
+function crystallographic_orbit(position::Vec3, symops::Vector{SymOp}; symprec)
     orbit = Vec3[]
     for s = symops
         x = wrap_to_unit_cell(transform(s, position); symprec)
@@ -366,8 +366,8 @@ function crystallographic_orbit_for_symops(position::Vec3, symops::Vector{SymOp}
     return orbit
 end
 
-function crystallographic_orbits_for_symops(positions::Vector{Vec3}, symops::Vector{SymOp}; symprec, wyckoffs=nothing)
-    orbits = crystallographic_orbit_for_symops.(positions, Ref(symops); symprec)
+function crystallographic_orbits_distinct(positions::Vector{Vec3}, symops::Vector{SymOp}; symprec, wyckoffs=nothing)
+    orbits = crystallographic_orbit.(positions, Ref(symops); symprec)
 
     # Check orbits are distinct
     for (i, ri) in enumerate(positions), j in i+1:length(orbits)
@@ -395,7 +395,7 @@ end
 # of positions
 function crystal_from_spacegroup(latvecs::Mat3, positions::Vector{Vec3}, types::Vector{String}, sg::Spacegroup; symprec)
     wyckoffs = find_wyckoff_for_position.(Ref(sg), positions; symprec)
-    orbits = crystallographic_orbits_for_symops(positions, sg.symops; symprec, wyckoffs)
+    orbits = crystallographic_orbits_distinct(positions, sg.symops; symprec, wyckoffs)
 
     # Check that inferred orbits match known multiplicities of the Wyckoffs
     foreach(orbits, wyckoffs) do orbit, wyckoff

diff --git a/src/Symmetry/Parsing.jl b/src/Symmetry/Parsing.jl
@@ -186,7 +186,7 @@ function Crystal(filename::AbstractString; symprec=nothing, override_symmetry=fa
             symops = [SymOp(s.R, s.T) for s in symops]
 
             # Fill atom positions by symmetry and infer symmetry operations
-            orbits = crystallographic_orbits_for_symops(positions, symops; symprec)
+            orbits = crystallographic_orbits_distinct(positions, symops; symprec)
             all_positions = reduce(vcat, orbits)
             all_types = repeat_multiple(classes, length.(orbits))
             supercell = crystal_from_inferred_symmetry(latvecs, all_positions, all_types; symprec, check_cell=false)

diff --git a/src/Symmetry/WyckoffData.jl b/src/Symmetry/WyckoffData.jl
@@ -33,7 +33,7 @@ function is_periodic_copy(w1::WyckoffExpr, w2::WyckoffExpr)
     return isapprox(w1.F, w2.F; atol) && all_integer(w2.c - w1.c; symprec=atol)
 end
 
-function crystallographic_orbit(symops::Vector{SymOp}, w::WyckoffExpr)
+function crystallographic_orbit(w::WyckoffExpr, symops::Vector{SymOp})
     orbit = WyckoffExpr[]
     for s in symops
         w2 = transform(s, w)
@@ -74,7 +74,7 @@ function find_wyckoff_for_position(sgnum::Int, r::Vec3; symprec)
     symops = SymOp.(Rs, Ts)
 
     for (multiplicity, letter, sitesym, pos) in reverse(wyckoff_table[sgnum])
-        for w in crystallographic_orbit(symops, WyckoffExpr(pos))
+        for w in crystallographic_orbit(WyckoffExpr(pos), symops)
             θ = position_to_wyckoff_params(r, w; symprec)
             if !isnothing(θ)
                 return Wyckoff(multiplicity, letter, sitesym)

diff --git a/test/test_symmetry.jl b/test/test_symmetry.jl
@@ -29,7 +29,7 @@
     for sgnum in 1:230
         sg = Sunny.Spacegroup(Sunny.standard_setting[sgnum])
         for (mult, letter, sitesym, pos) in Sunny.wyckoff_table[sgnum]
-            orbit = Sunny.crystallographic_orbit(sg.symops, Sunny.WyckoffExpr(pos))
+            orbit = Sunny.crystallographic_orbit(Sunny.WyckoffExpr(pos), sg.symops)
             @assert length(orbit) == mult
         end
     end