IndexAndRefine: Use rotation method prediction for reflections

2026-01-30 16:16:17 +01:00
parent 1e507c678d
commit e0ddbfa644
11 changed files with 81 additions and 91 deletions
@@ -167,11 +167,19 @@ void IndexAndRefine::QuickPredictAndIntegrate(DataMessage &msg,
    if (experiment.GetBraggIntegrationSettings().GetFixedProfileRadius_recipA())
        ewald_dist_cutoff = experiment.GetBraggIntegrationSettings().GetFixedProfileRadius_recipA().value() * 3.0f;

-    BraggPredictionSettings settings_prediction{
+    float max_angle_deg = 0.2f;
+    if (experiment.GetGoniometer().has_value()) {
+        max_angle_deg = experiment.GetGoniometer()->GetWedge_deg() / 2.0;
+        if (msg.mosaicity_deg)
+            max_angle_deg += msg.mosaicity_deg.value();
+    }
+
+    const BraggPredictionSettings settings_prediction{
        .high_res_A = experiment.GetBraggIntegrationSettings().GetDMinLimit_A(),
        .ewald_dist_cutoff = ewald_dist_cutoff,
        .max_hkl = 100,
-        .centering = outcome.symmetry.centering
+        .centering = outcome.symmetry.centering,
+        .max_angle_deg = max_angle_deg
    };

    auto nrefl = prediction.Calc(outcome.experiment, latt, settings_prediction);