Merge pull request #251 from OpenBioSim/fix_250

Improve error mesage when attempting to extract all dummy selection.
OpenBioSim · Feb 29, 2024 · 6414428 · 6414428
2 parents 848e90c + 6e106dd
commit 6414428
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Showing 2 changed files with 10 additions and 2 deletions.
diff --git a/python/BioSimSpace/Sandpit/Exscientia/_SireWrappers/_molecule.py b/python/BioSimSpace/Sandpit/Exscientia/_SireWrappers/_molecule.py
@@ -1807,7 +1807,11 @@ def _extractMolecule(self, property_map={}, is_lambda1=False):
         try:
             search_result = mol.search(query, property_map)
         except:
-            search_result = []
+            msg = "All atoms in the selection are dummies. Unable to extract."
+            if _isVerbose():
+                raise _IncompatibleError(msg) from e
+            else:
+                raise _IncompatibleError(msg) from None
 
         # If there are no dummies, then simply return this molecule.
         if len(search_result) == mol.nAtoms():

diff --git a/python/BioSimSpace/_SireWrappers/_molecule.py b/python/BioSimSpace/_SireWrappers/_molecule.py
@@ -1739,7 +1739,11 @@ def _extractMolecule(self, property_map={}, is_lambda1=False):
         try:
             search_result = mol.search(query, property_map)
         except:
-            search_result = []
+            msg = "All atoms in the selection are dummies. Unable to extract."
+            if _isVerbose():
+                raise _IncompatibleError(msg) from e
+            else:
+                raise _IncompatibleError(msg) from None
 
         # If there are no dummies, then simply return this molecule.
         if len(search_result) == mol.nAtoms():