Merge branch 'forced-swap' of github.com:wehs7661/ensemble_md into forced-swap

Author: ajfriedman22

…d/tests/data/dhdl/forced-swap/dhdl_0.xvg …/tests/data/dhdl/random-range/dhdl_0.xvgensemble_md/tests/data/dhdl/forced-swap/dhdl_0.xvg renamed to ensemble_md/tests/data/dhdl/random-range/dhdl_0.xvg ensemble_md/tests/data/dhdl/forced-swap/dhdl_0.xvg renamed to ensemble_md/tests/data/dhdl/random-range/dhdl_0.xvg

@@ -676,6 +676,27 @@ def test_identify_swappable_pairs(self, params_dict):
         assert swap_index == []
         assert states_for_swap == []
 
+        # Case 4: Random Range
+        REXEE.proposal = 'random_range'
+        REXEE.state_ranges = [list(range(i, i + 7)) for i in [0, 7, 14, 21]]
+        states = [[6, 7], [13, 14], [20, 21]]
+        REXEE = get_REXEE_instance(params_dict)
+        REXEE.n_tot = 28
+        REXEE.s = 7
+        REXEE.template['nstdhdl'] = 100
+        REXEE.template['nstxout'] = 1000
+        REXEE.template['n_sim'] = 4
+
+        dhdl_files = [
+            os.path.join(input_path, f"dhdl/random-range/dhdl_{i}.xvg") for i in range(REXEE.n_sim)
+        ]
+        swappables, swap_index, states_for_swap = REXEE.identify_swappable_pairs(states, REXEE.state_ranges, dhdl_files)
+        
+        #assert swappables[0] == [0, 1]
+        assert swap_index[0][0] in [14, 15, 16]
+        assert swap_index[0][1] in [10, 12, 16, 19]
+        assert states_for_swap[0] == [6, 7]
+
     def test_propose_swap(self, params_dict):
         random.seed(0)
         REXEE = get_REXEE_instance(params_dict)
@@ -839,21 +860,6 @@ def test_accept_or_reject(self, params_dict):
         assert swap_bool_2 is False
         assert swap_bool_3 is True
 
-    def test_deter_swap_index(self, params_dict):
-        REXEE = get_REXEE_instance(params_dict)
-        REXEE.n_tot = 28
-        REXEE.s = 7
-        REXEE.template['nstdhdl'] = 100
-        REXEE.template['nstxout'] = 1000
-        REXEE.template['n_sim'] = 4
-
-        dhdl_files = [
-            os.path.join(input_path, f"dhdl/forced-swap/dhdl_{i}.xvg") for i in range(REXEE.n_sim)
-        ]
-        swap_index, swap_state = REXEE._deter_swap_index([0, 1], dhdl_files, [[6, 7], [13, 14], [20, 21]])
-        assert swap_index[0] in [14, 15, 16]
-        assert swap_index[1] in [10, 16, 19]
-        assert swap_state == [6, 7]
 
     def test_weight_correction(self, params_dict):
         REXEE = get_REXEE_instance(params_dict)