#47 adding explicit error message

previously an error message when when fragments in an input xyz file have intermixed fragments was unclear
ZimmermanGroup · May 10, 2023 · 9cba070 · 9cba070
1 parent c81fd70
commit 9cba070
Showing 1 changed file with 5 additions and 1 deletion.
diff --git a/pygsm/coordinate_systems/primitive_internals.py b/pygsm/coordinate_systems/primitive_internals.py
@@ -1340,7 +1340,11 @@ def get_hybrid_indices(self,xyz):
             except:
                 print(elem)
                 print(type(elem))
-                raise RuntimeError
+                raise RuntimeError(
+                    'Attempting to remove nonexistent index while getting hybrid indices. '
+                    'This can occur if the input molecule contains multiple disconnected (not bonded) '
+                    'fragments that have discontiguous atom indices.'
+                )
         # print('hybrid indices')
         # print(new_hybrid_indices)