Merge pull request #30 from molssi-seamm/dev

Added typing for fluorobenzene to OPLS-AA

HISTORY.rst

@@ -2,6 +2,8 @@
 History
 =======
 
+2023.9.7 -- Added typing in OPLS_AA for fluorobenzene
+
 2023.9.6 -- Fixed issue with PF6- geometry
   * The Lennard-Jones repulsive term added to the F-P-F angle was too weak, allowing the
     structure to get trapped in a symmetric state with ~40º angles.

forcefield_step/data/oplsaa.frc

@@ -9228,6 +9228,24 @@
             "overrides": []
         }
     },
+    "opls_659": {
+        "2023.09.07": {
+            "smarts": [
+	    	"[c:1]F"
+            ],
+            "description": "aromatic carbon in fluorobenzene",
+            "overrides": []
+        }
+    },
+    "opls_660": {
+        "2023.09.07": {
+            "smarts": [
+	    	"c[F:1]"
+            ],
+            "description": "fluorine in fluorobenzene",
+            "overrides": []
+        }
+    },
     "opls_712": {
         "2023.01.29": {
             "smarts": [

tests/test_oplsaa_assignment.py

@@ -2661,6 +2661,18 @@ def test_opls_585(oplsaa_assigner, configuration):
             print(f"Incorrect typing. Should be:\n  {correct}\nnot\n  {result}")
             raise AssertionError(f"\n result: {result}\ncorrect: {correct}")
 
+    def test_opls_659(oplsaa_assigner, configuration):
+        """Test of atom-type assignment for
+        opls 659, aromatic carbon in fluorobenzene
+        opls 660, chlorine in fluorobenzene
+        """
+        correct = ["opls_660", "opls_659"] + 5 * ["opls_90"] + 5 * ["opls_91"]
+        configuration.from_smiles("Fc1ccccc1")
+        result = oplsaa_assigner.assign(configuration)
+        if result != correct:
+            print(f"Incorrect typing. Should be:\n  {correct}\nnot\n  {result}")
+            raise AssertionError(f"\n result: {result}\ncorrect: {correct}")
+
     def test_opls_712(oplsaa_assigner, configuration):
         """Test of atom-type assignment for propylene carbonate
         opls 712, carbonyl oxygen