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Diffstat (limited to 'julia/partial_sim.jl')
| -rw-r--r-- | julia/partial_sim.jl | 30 |
1 files changed, 30 insertions, 0 deletions
diff --git a/julia/partial_sim.jl b/julia/partial_sim.jl new file mode 100644 index 00000000..efc621f9 --- /dev/null +++ b/julia/partial_sim.jl @@ -0,0 +1,30 @@ +using CrystFEL + +dtempl = loaddatatemplate("input.geom") +cell = UnitCell(OrthorhombicLattice, PrimitiveCell, 40.0, 50.0, 60.0) +full = loadreflist("input.hkl") +let st = Stream("partials.stream", "w", dtempl) + for i in 1:10 + println("Writing image ", i) + image = Image(dtempl) + image.serial = i + image.filename = "simulation_" * string(i) + image.ev = "//" + cr = Crystal(rotatecell(cell)) + reflections = predictreflections(cr, image) + calculatepartialities!(reflections, cr, image, model=XSphereModel) + for refl in reflections + f = full[asymmetricindices(full.symmetry, refl.indices...)...] + if f !== nothing + refl.intensity = f.intensity * refl.partiality * refl.lorentzfactor + else + # No matching "full" intensity - can't do anything + # Reflections with zero measurements won't be written to file + refl.nmeasurements = 0 + println("Not found: ", refl.indices) + end + end + push!(image, cr, reflections) + chunkwrite(st, image) + end +end |