Merge pull request #43 from toastisme/filter_nearby_tof_spots

Added filter or nearby spots for ToF data.

src/dials/algorithms/spot_finding/finder.py

@@ -9,7 +9,11 @@
 import pickle
 from typing import Iterable, Tuple
 
+import numpy as np
+from scipy.spatial import distance
+
 import libtbx
+from dxtbx import flumpy
 from dxtbx.format.image import ImageBool
 from dxtbx.imageset import ImageSequence, ImageSet
 from dxtbx.model import ExperimentList, Scan
@@ -790,10 +794,62 @@ def find_spots(self, experiments: ExperimentList) -> flex.reflection_table:
         # If any of the experiments are ToF experiments, add wavelength data
         if experiments.contains_tof_experiments():
             reflections.add_beam_data(experiments)
+            reflections = self.filter_nearby_spots(reflections, experiments)
 
         # Return the reflections
         return reflections
 
+    def filter_nearby_spots(self, reflections, experiments, threshold=0.015, k=20):
+
+        if "rlp" not in reflections:
+            reflections.centroid_px_to_mm(experiments)
+            reflections.map_centroids_to_reciprocal_space(experiments)
+
+        points = reflections["rlp"]
+        points = flumpy.to_numpy(points)
+
+        # Compute pairwise distances
+        pairwise_distances = distance.cdist(points, points)
+
+        # Exclude self-distances
+        np.fill_diagonal(pairwise_distances, np.inf)
+
+        new_points = np.copy(points)
+        used_indices = set()
+
+        for i, point in enumerate(points):
+            if i not in used_indices:
+                # Sort distances for the current point
+                sorted_indices = np.argsort(pairwise_distances[i])
+                k_nearest_indices = sorted_indices[
+                    1 : k + 1
+                ]  # Exclude self, consider k-nearest neighbors
+
+                # Filter distances based on threshold
+                close_neighbors_indices = [
+                    idx
+                    for idx in k_nearest_indices
+                    if pairwise_distances[i][idx] < threshold
+                ]
+
+                if close_neighbors_indices:
+                    close_neighbors_coords = points[close_neighbors_indices]
+                    avg_coord = np.mean(close_neighbors_coords, axis=0)
+                    new_points[i] = avg_coord
+
+                    # Mark points as used
+                    for idx in close_neighbors_indices:
+                        used_indices.add(idx)
+                        new_points[idx] = [0, 0, 0]  # Set coordinates to (0,0,0)
+
+        new_points = flumpy.vec_from_numpy(new_points)
+        sel = new_points.norms() > 1e-7
+        original_len = len(reflections)
+        reflections = reflections.select(sel)
+        new_len = len(reflections)
+        logger.info(f"Removed {original_len - new_len} spots due to close proximity.")
+        return reflections
+
     def _get_spot_finding_algorithm(self, imageset):
 
         # The input mask