jfjoch_scale: A bit nicer handling of reflection statistics and preparation

2026-05-18 21:28:09 +02:00
parent a05ec050ed
commit 1a70c1987a
3 changed files with 38 additions and 26 deletions
@@ -4,20 +4,34 @@
 #include "UpdateReflectionResolution.h"
 #include "../common/CrystalLattice.h"

-void UpdateReflectionResolution(const UnitCell &cell, std::vector<std::vector<Reflection> > &reflections) {
+ResolutionStats UpdateReflectionResolution(const UnitCell &cell, std::vector<std::vector<Reflection> > &reflections) {
+    ResolutionStats ret;
+
    CrystalLattice latt(cell);
    const auto astar = latt.Astar();
    const auto bstar = latt.Bstar();
    const auto cstar = latt.Cstar();

    for (auto &image: reflections) {
+        if (!image.empty()) {
+            ret.n_images++;
+            ret.n_reflections += image.size();
+        }
+
        for (auto &r: image) {
            Coord q = r.h * astar + r.k * bstar + r.l * cstar;
            auto qlen = q.Length();
-            if (qlen > 1e-6)
-                r.d = 1/qlen;
-            else
+            if (qlen > 1e-6) {
+                const float d = 1/qlen;
+                if (ret.d_high > d)
+                    ret.d_high = d;
+                if (ret.d_low < d)
+                    ret.d_low = d;
+                r.d = d;
+                r.image_scale_corr = r.rlp / r.partiality;
+            } else
                r.d = NAN;
        }
    }
+    return ret;
 }