diff options
Diffstat (limited to 'julia/CrystFEL/src/reflists.jl')
| -rw-r--r-- | julia/CrystFEL/src/reflists.jl | 15 |
1 files changed, 14 insertions, 1 deletions
diff --git a/julia/CrystFEL/src/reflists.jl b/julia/CrystFEL/src/reflists.jl index c5edb794..e1766f83 100644 --- a/julia/CrystFEL/src/reflists.jl +++ b/julia/CrystFEL/src/reflists.jl @@ -3,7 +3,7 @@ module RefLists using Printf import ..CrystFEL: libcrystfel import ..CrystFEL.Symmetry: SymOpList, InternalSymOpList, symmetry_name -export RefList, loadreflist +export RefList, loadreflist, savereflist! export Reflection, UnmergedReflection, MergedReflection export InternalRefList @@ -123,6 +123,19 @@ function loadreflist(filename::AbstractString) end +function savereflist!(reflist::RefList{MergedReflection}, filename::AbstractString) + + r = @ccall libcrystfel.write_reflist_2(filename::Cstring, + reflist.internalptr::Ptr{InternalRefList}, + reflist.symmetry.internalptr::Ptr{InternalSymOpList})::Cint + + if r != 0 + throw(ErrorException("Failed to save reflection list")) + end + +end + + function Base.show(io::IO, ::MIME"text/plain", reflist::RefList{MergedReflection}) println(io, "Merged reflection list in point group ", symmetry_name(reflist.symmetry)) print(io, " h k l intensity σ(intens) nmeas") |