Merge pull request #41 from zadorlab/internals_bug

Internals bug
zadorlab · Jun 10, 2024 · f260f0e · f260f0e
2 parents 00f318a + aebd6b5
commit f260f0e
Showing 1 changed file with 7 additions and 4 deletions.
diff --git a/sella/internal.py b/sella/internal.py
@@ -1393,10 +1393,13 @@ def find_all_bonds(
                             self.add_bond((i, j), ts)
                         except DuplicateInternalError:
                             continue
-                        c10y[i, nbonds[i]] = j
-                        nbonds[i] += 1
-                        c10y[j, nbonds[j]] = i
-                        nbonds[j] += 1
+                        if nbonds[i] < max_bonds and nbonds[j] < max_bonds:
+                            c10y[i, nbonds[i]] = j
+                            nbonds[i] += 1
+                            c10y[j, nbonds[j]] = i
+                            nbonds[j] += 1
+                        else:
+                            pass
             first_run = False
             scale *= 1.05