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module Crystals
using Printf
import ..CrystFEL: libcrystfel
import ..CrystFEL.RefLists: RefList, InternalRefList, UnmergedReflection
import ..CrystFEL.UnitCells: UnitCell, InternalUnitCell
export Crystal, InternalCrystal
# Represents the real C-side (opaque) structure.
mutable struct InternalCrystal end
mutable struct Crystal
internalptr::Ptr{InternalCrystal}
cell
end
function Crystal(cell::UnitCell; profileradius=2e6, mosaicity=0)
out = ccall((:crystal_new, libcrystfel),
Ptr{InternalCrystal}, ())
if out == C_NULL
throw(ArgumentError("Failed to create crystal"))
end
# We make a copy of the cell, to avoid memory model shenanigans
uccopy = ccall((:cell_new_from_cell, libcrystfel),
Ptr{InternalUnitCell}, (Ptr{InternalUnitCell},),
cell.internalptr)
ccall((:crystal_set_cell, libcrystfel),
Cvoid, (Ptr{InternalCrystal},Ptr{InternalUnitCell}),
out, uccopy)
ccall((:crystal_set_profile_radius, libcrystfel),
Cvoid, (Ptr{InternalCrystal},Cdouble),
out, profileradius)
ccall((:crystal_set_mosaicity, libcrystfel),
Cvoid, (Ptr{InternalCrystal},Cdouble),
out, mosaicity)
cr = Crystal(out, nothing)
finalizer(cr) do x
ccall((:crystal_free, libcrystfel), Cvoid, (Ptr{InternalCrystal},),
x.internalptr)
end
return cr
end
function Base.setproperty!(cr::Crystal, name::Symbol, val)
if name === :internalptr
setfield!(cr, :internalptr, val)
end
end
function getcell(cr)
out = @ccall libcrystfel.crystal_relinquish_cell(cr.internalptr::Ptr{InternalCrystal})::Ptr{InternalUnitCell}
if getfield(cr, :cell) === nothing || getfield(cr, :cell).internalptr != out
if out != C_NULL
setfield!(cr, :cell, UnitCell(out))
else
setfield!(cr, :cell, nothing)
end
end
return getfield(cr, :cell)
end
function Base.getproperty(cr::Crystal, name::Symbol)
if name === :internalptr
getfield(cr, :internalptr)
elseif name === :cell
return getcell(cr)
elseif name === :Bfac
return @ccall libcrystfel.crystal_get_Bfac(cr.internalptr::Ptr{InternalCrystal})::Cdouble
elseif name === :osf
return @ccall libcrystfel.crystal_get_osf(cr.internalptr::Ptr{InternalCrystal})::Cdouble
elseif name === :mos
return @ccall libcrystfel.crystal_get_mosaicity(cr.internalptr::Ptr{InternalCrystal})::Cdouble
elseif name === :r
return @ccall libcrystfel.crystal_get_profile_radius(cr.internalptr::Ptr{InternalCrystal})::Cdouble
elseif name === :resolution
return @ccall libcrystfel.crystal_get_resolution_limit(cr.internalptr::Ptr{InternalCrystal})::Cdouble
elseif name === :flag
return @ccall libcrystfel.crystal_get_user_flag(cr.internalptr::Ptr{InternalCrystal})::Cint
else
throw(ErrorException("Type Crystal has no field "*String(name)))
end
end
function Base.show(io::IO, mime::MIME"text/plain", cr::Crystal)
@printf(io, "CrystFEL.Crystal(%p):\n\n", cr.internalptr)
if cr.cell !== nothing
show(io, cr.cell)
write(io, "\n\n")
else
write(io, "Unit cell parameters not set\n\n")
end
println(io, " Linear scale factor: ", cr.osf)
println(io, " Debye-Walle factor: ", cr.Bfac)
println(io, " Mosaicity: ", cr.mos)
println(io, " Profile radius: ", cr.r/1e9, " nm⁻¹")
println(io, " Resolution limit: ", cr.resolution)
println(io, " Flag: ", cr.flag)
end
function Base.show(io::IO, cr::Crystal)
@printf(io, "CrystFEL.Crystal(%p)", cr.internalptr)
end
end # of module
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