Add julia/process_hkl.jl (example program)

1 files changed, 41 insertions, 0 deletions

diff --git a/julia/process_hkl.jl b/julia/process_hkl.jl
new file mode 100644
index 00000000..ab2a6a20
--- /dev/null
+++ b/julia/process_hkl.jl
@@ -0,0 +1,41 @@
+using CrystFEL
+
+st = Stream("input.stream", "r")
+sym = SymOpList("2/m_uab")
+merged = RefList{MergedReflection}(sym)
+
+for (cr,reflections) in allcrystals(st)
+
+    for refl in reflections
+
+        indices = asymmetricindices(sym, refl.indices)
+        model_version = merged[indices]
+        if model_version === nothing
+            model_version = push!(merged, indices)
+        end
+
+        w = 1.0
+        mean = model_version.intensity
+        sumweight = model_version.temp1
+        M2 = model_version.temp2
+        temp = w + sumweight
+        delta = refl.intensity - mean
+        R = delta * w / temp
+        model_version.intensity = mean + R
+        model_version.temp1 = temp
+        model_version.temp2 = M2 + sumweight * delta * R
+        model_version.nmeasurements += 1
+
+    end
+
+end
+
+for refl in merged
+    if refl.nmeasurements > 1
+        refl.sigintensity = sqrt(refl.temp2/refl.temp1)/sqrt(refl.nmeasurements)
+    else
+        refl.nmeasurements = 0
+    end
+end
+
+savereflist!(merged, "merged.hkl")