Update forcefield_water_test.py

Author: talagayev

openmmdl/tests/openmmdl_simulation/forcefield_water_test.py

@@ -138,9 +138,9 @@ def test_water_forcefield_selection():
         water_forcefield_selection("TIP4P-2005", "charmm36_2024.xml")
         == "charmm36_2024/tip4p2005.xml"
     )
-    assert water_forcefield_selection("TIP5P", "charmm36.xml") == "charmm36_2024/tip5p.xml"
+    assert water_forcefield_selection("TIP5P", "charmm36_2024.xml") == "charmm36_2024/tip5p.xml"
     assert (
-        water_forcefield_selection("TIP5P-Ew", "charmm36.xml") == "charmm36_2024/tip5pew.xml"
+        water_forcefield_selection("TIP5P-Ew", "charmm36_2024.xml") == "charmm36_2024/tip5pew.xml"
     )
     assert water_forcefield_selection("NonexistentWater", "charmm36_2024.xml") is None
     assert water_forcefield_selection("NonexistentFF", "charmm36_2024.xml") is None
@@ -190,20 +190,20 @@ def test_water_model_selection():
     assert water_model_selection("TIP3P-PME-B", "charmm36.xml") == "charmm"
     assert water_model_selection("TIP3P-PME-F", "charmm36.xml") == "charmm"
     assert water_model_selection("SPC/E", "charmm36.xml") == "charmm"
-    assert water_model_selection("TIP4P-Ew", "charmm36.xml") == "tip4pew"
-    assert water_model_selection("TIP4P-2005", "charmm36.xml") == "tip4pew"
+    assert water_model_selection("TIP4P-Ew", "charmm36.xml") == "charmm_tip4pew"
+    assert water_model_selection("TIP4P-2005", "charmm36.xml") == "charmm_tip4pew"
     assert water_model_selection("TIP5P", "charmm36.xml") == "tip5p"
     assert water_model_selection("TIP5P-Ew", "charmm36.xml") == "tip5p"
 
     #Test new CHARMM36 2024 models
-    assert water_model_selection("CHARMM default", "charmm36.xml") == "charmm"
-    assert water_model_selection("TIP3P-PME-B", "charmm36.xml") == "charmm"
-    assert water_model_selection("TIP3P-PME-F", "charmm36.xml") == "charmm"
-    assert water_model_selection("SPC/E", "charmm36.xml") == "charmm"
-    assert water_model_selection("TIP4P-Ew", "charmm36.xml") == "tip4pew"
-    assert water_model_selection("TIP4P-2005", "charmm36.xml") == "tip4pew"
-    assert water_model_selection("TIP5P", "charmm36.xml") == "tip5p"
-    assert water_model_selection("TIP5P-Ew", "charmm36.xml") == "tip5p"
+    assert water_model_selection("CHARMM default", "charmm36_2024.xml") == "charmm"
+    assert water_model_selection("TIP3P-PME-B", "charmm36_2024.xml") == "charmm"
+    assert water_model_selection("TIP3P-PME-F", "charmm36_2024.xml") == "charmm"
+    assert water_model_selection("SPC/E", "charmm36_2024.xml") == "charmm"
+    assert water_model_selection("TIP4P-Ew", "charmm36_2024.xml") == "charmm_tip4pew"
+    assert water_model_selection("TIP4P-2005", "charmm36_2024.xml") == "charmm_tip4pew"
+    assert water_model_selection("TIP5P", "charmm36_2024.xml") == "tip5p"
+    assert water_model_selection("TIP5P-Ew", "charmm36_2024.xml") == "tip5p"
 
 
     assert water_model_selection("TIP3P", "NonexistentFF") is None