Adding subtract self to the neighborlist generator (#19)

cersonsky-lab · Nov 22, 2023 · ff12693 · ff12693
1 parent 0de6700
commit ff12693
Showing 1 changed file with 3 additions and 1 deletion.
diff --git a/anisoap/representations/ellipsoidal_density_projection.py b/anisoap/representations/ellipsoidal_density_projection.py
@@ -532,7 +532,9 @@ def transform(self, frames, show_progress=False, normalize=True):
                     frames[i].arrays["c_diameter[3]"][j] / 2,
                 ]
 
-        self.nl = NeighborList(self.cutoff_radius, True, True).compute(frame_generator)
+        self.nl = NeighborList(
+            self.cutoff_radius, True, (not self.subtract_center_contribution)
+        ).compute(frame_generator)
 
         pairwise_ellip_feat = pairwise_ellip_expansion(
             self.max_angular,