extension to arbitrary types

killiansheriff · Oct 3, 2024 · 4bf55fc · 4bf55fc
1 parent 0b084b6
commit 4bf55fc
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/WarrenCowleyParameters/__init__.py b/src/WarrenCowleyParameters/__init__.py
@@ -143,7 +143,6 @@ def _find_neighbor_indices(self):
 
     def _calculate_concentration(self, particle_types):
         unique_types, counts = np.unique(particle_types, return_counts=True)
-
         return unique_types, counts / len(particle_types)
 
     def _create_central_atom_type_mask(self, unique_types, particle_types):
@@ -164,7 +163,8 @@ def _compute_wc_params(
 
             # Number of i-X bonds
             neighbor_counts = np.bincount(
-                neighbor_types_flat, minlength=len(concentrations) + 1
+                neighbor_types_flat,
+                minlength=np.max(self.unique_types) + 1,  # len(concentrations) + 1
             )
 
             pij = neighbor_counts[unique_types] / (neighbor_types.shape[0] * Nb)