Test for immutability.

moldyn · Nov 9, 2023 · c98cec9 · c98cec9
1 parent 7b8722b
commit c98cec9
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Showing 2 changed files with 22 additions and 10 deletions.
diff --git a/src/msmhelper/statetraj.py b/src/msmhelper/statetraj.py
@@ -80,7 +80,7 @@ def states(self):
             Numpy array holding active set of states.
 
         """
-        return self._states
+        return self._states.copy()
 
     @property
     def nstates(self):
@@ -108,7 +108,7 @@ def ntrajs(self):
 
     @property
     def nframes(self):
-        """Return cummulative length of all trajectories.
+        """Return cumulative length of all trajectories.
 
         Returns
         -------
@@ -131,7 +131,7 @@ def trajs(self):
         if np.array_equal(self.states, np.arange(1, self.nstates + 1)):
             return [traj + 1 for traj in self._trajs]
         if np.array_equal(self.states, np.arange(self.nstates)):
-            return self._trajs
+            return self.index_trajs
         return mh.shift_data(
             self._trajs,
             np.arange(self.nstates),
@@ -160,7 +160,7 @@ def index_trajs(self):
             List of ndarrays holding the input data.
 
         """
-        return self._trajs
+        return [traj.copy() for traj in self._trajs]
 
     @property
     def index_trajs_flatten(self):
@@ -338,7 +338,7 @@ def states(self):
             Numpy array holding active set of states.
 
         """
-        return self._macrostates
+        return self._macrostates.copy()
 
     @property
     def nstates(self):
@@ -362,8 +362,10 @@ def microstate_trajs(self):
             List of ndarrays holding the input data.
 
         """
-        if np.array_equal(self.microstates, np.arange(self.nmicrostates)):
-            return self._trajs
+        if np.array_equal(self.microstates, np.arange(1, self.nstates + 1)):
+            return [traj + 1 for traj in self._trajs]
+        elif np.array_equal(self.microstates, np.arange(self.nmicrostates)):
+            return self.microstate_index_trajs
         return mh.shift_data(
             self._trajs,
             np.arange(self.nmicrostates),
@@ -392,7 +394,7 @@ def microstate_index_trajs(self):
             List of ndarrays holding the microstate index trajectory.
 
         """
-        return self._trajs
+        return [traj.copy() for traj in self._trajs]
 
     @property
     def microstate_index_trajs_flatten(self):
@@ -448,7 +450,7 @@ def microstates(self):
             Numpy array holding active set of states.
 
         """
-        return self._states
+        return self._states.copy()
 
     @property
     def nmicrostates(self):
@@ -472,7 +474,7 @@ def state_assignment(self):
             Micro to macrostate assignment vector.
 
         """
-        return self._state_assignment
+        return self._state_assignment.copy()
 
     @property
     def _state_assignment_idx(self):

diff --git a/test/test_statetraj.py b/test/test_statetraj.py
@@ -127,6 +127,16 @@ def test_nstates(state_traj, statetraj, macro_traj, macrotraj):
         state_traj.nstates = 5
 
 
+def test_states(state_traj):
+    """Test immutability of states property."""
+    states = state_traj.states
+    states += 2
+    assert np.testing.assert_array_almost_equal(states - 2, state_traj.states)
+
+    with pytest.raises(AttributeError):
+        state_traj.states = states
+
+
 def test_nframes(state_traj):
     """Test nframes property."""
     assert state_traj.nframes == len(state_traj[0])