Merge pull request #52 from rsdefever/update/make-ensemble-immutable

Prevent ensemble property of moves object from being edited
MaginnGroup · May 1, 2020 · 5f77e57 · 5f77e57
2 parents 335a458 + 741a554
commit 5f77e57
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diff --git a/mosdef_cassandra/core/moves.py b/mosdef_cassandra/core/moves.py
@@ -274,6 +274,10 @@ def ensemble(self):
 
     @ensemble.setter
     def ensemble(self, ensemble):
+        if hasattr(self, "_ensemble"):
+            raise AttributeError(
+                "Ensemble cannot be changed. Please create a new Moves object instead."
+            )
         valid_ensembles = ["nvt", "npt", "gcmc", "gemc", "gemc_npt"]
         if ensemble not in valid_ensembles:
             raise ValueError(

diff --git a/mosdef_cassandra/tests/test_moves.py b/mosdef_cassandra/tests/test_moves.py
@@ -554,3 +554,10 @@ def test_add_multiple_restricted_insertions(self, methane_oplsaa):
             moves.add_restricted_insertions(
                 [methane_oplsaa], [["cylinder"]], [[3]]
             )
+
+    def test_change_ensemble(self, methane_oplsaa):
+        moves = mc.Moves("gcmc", [methane_oplsaa])
+        with pytest.raises(
+            AttributeError, match=r"Ensemble cannot be changed"
+        ):
+            moves.ensemble = "nvt"