v1.0.0-rc.41

2025-06-10 18:14:04 +02:00
parent 72cdbd04a5
commit 41a3e671f4
244 changed files with 3064 additions and 705 deletions
@@ -0,0 +1,66 @@
+// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
+// SPDX-License-Identifier: GPL-3.0-only
+
+#include "BraggPrediction.h"
+
+BraggPrediction::BraggPrediction(const DiffractionExperiment &experiment,
+                                 const CrystalLattice &lattice,
+                                 float high_res_A,
+                                 float angle_dist_cutoff) {
+
+    auto geom = experiment.GetDiffractionGeometry();
+    auto det_width_pxl = static_cast<float>(experiment.GetXPixelsNum());
+    auto det_height_pxl = static_cast<float>(experiment.GetYPixelsNum());
+
+    Coord Astar = lattice.Astar();
+    Coord Bstar = lattice.Bstar();
+    Coord Cstar = lattice.Cstar();
+
+    for (int h = -max_hkl; h < max_hkl; h++) {
+        for (int k = -max_hkl; k < max_hkl; k++) {
+            for (int l = -max_hkl; l < max_hkl; l++) {
+                Coord recip = Astar * static_cast<float>(h)
+                              + Bstar * static_cast<float>(k)
+                              + Cstar * static_cast<float>(l);
+                float d = 1.0f / recip.Length();
+                if (d < high_res_A)
+                    continue;
+
+                float dist_ewald_sphere = geom.DistFromEwaldSphere(recip);
+                float angle_ewald_sphere = geom.AngleFromEwaldSphere(recip);
+                if (!std::isfinite(angle_ewald_sphere) || angle_ewald_sphere > angle_dist_cutoff )
+                    continue;
+
+                auto [x,y] = geom.RecipToDector(recip);
+
+                if ((x < 0) || (x >= det_width_pxl) || (y < 0) || (y >= det_height_pxl))
+                    continue;
+
+                reflections.insert(std::make_pair(angle_ewald_sphere, Reflection{
+                                .h = h,
+                                .k = k,
+                                .l = l,
+                                .center_x_pxl = x,
+                                .center_y_pxl = y,
+                                .radius_ewald_sphere = dist_ewald_sphere,
+                                .angle_ewald_sphere = angle_ewald_sphere,
+                                .d = d
+                        }));
+            }
+        }
+    }
+}
+
+const std::multimap<float, Reflection> &BraggPrediction::GetReflections() const {
+    return reflections;
+}
+
+std::vector<Reflection> BraggPrediction::GetReflections(float max_radius) const {
+    std::vector<Reflection> result;
+
+    auto it = reflections.upper_bound(max_radius);
+    for (auto iter = reflections.begin(); iter != it; ++iter)
+        result.push_back(iter->second);
+
+    return result;
+}