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module Symmetry
import ..CrystFEL: libcrystfel
export SymOpList, InternalSymOpList, InternalIntegerMatrix
export symmetry_name, asymmetricindices
# Types for pointers returned by libcrystfel
mutable struct InternalSymOpList end
mutable struct InternalIntegerMatrix end
# Exposed types
mutable struct SymOpList
internalptr::Ptr{InternalSymOpList}
end
mutable struct SymOp
internalptr::Ptr{InternalIntegerMatrix}
end
function SymOpList(pointgroup::AbstractString)
out = ccall((:get_pointgroup, libcrystfel),
Ptr{InternalSymOpList}, (Cstring,), pointgroup)
if out == C_NULL
throw(OutOfMemoryError())
end
sym = SymOpList(out)
finalizer(sym) do x
ccall((:free_symoplist, libcrystfel),
Cvoid, (Ptr{InternalSymOpList},), x.internalptr)
end
return sym
end
function Base.getindex(sym::SymOpList, i::Int)
if (i<1) || (i > length(sym))
throw(BoundsError())
end
out = ccall((:get_symop, libcrystfel),
Ptr{InternalIntegerMatrix},
(Ptr{InternalSymOpList},Ptr{Cvoid},Cint),
sym.internalptr,C_NULL,i-1)
if out == C_NULL
throw(OutOfMemoryError())
end
return SymOp(out)
end
function Base.length(sym::SymOpList)
return ccall((:num_equivs, libcrystfel),
Cint, (Ptr{InternalSymOpList},Ptr{Cvoid}),
sym.internalptr, C_NULL)
end
function hkl_op(op::SymOp)
s = ccall((:name_equiv, libcrystfel),
Cstring,
(Ptr{InternalIntegerMatrix},),
op.internalptr)
return unsafe_string(s)
end
function symmetry_name(sym::SymOpList)
s = ccall((:symmetry_name, libcrystfel),
Cstring,
(Ptr{InternalSymOpList},),
sym.internalptr)
return unsafe_string(s)
end
function Base.iterate(sym::SymOpList)
return (sym[1], 2)
end
function Base.iterate(sym::SymOpList, i)
if i > length(sym)
return nothing
else
return (sym[i], i+1)
end
end
function asymmetricindices(sym::SymOpList, indices)
ho = Ref{Cint}(0)
ko = Ref{Cint}(0)
lo = Ref{Cint}(0)
@ccall libcrystfel.get_asymm(sym.internalptr::Ptr{InternalSymOpList},
indices[1]::Cint, indices[2]::Cint, indices[3]::Cint,
ho::Ref{Cint}, ko::Ref{Cint}, lo::Ref{Cint})::Cvoid
(ho[], ko[], lo[])
end
function Base.show(io::IO, ::MIME"text/plain", sym::SymOpList)
print(io, length(sym), "-element SymOpList (\"", symmetry_name(sym), "\")")
for op in sym
print(io, "\n", hkl_op(op))
end
end
function Base.show(io::IO, sym::SymOpList)
write(io, "SymOpList(\"", symmetry_name(sym), "\")")
end
function Base.show(io::IO, op::SymOp)
write(io, "SymOp(")
write(io, "\"")
write(io, hkl_op(op))
write(io, "\")")
end
end # of module
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