Add method to return current energy trajectory records.

Author: lohedges

doc/source/changelog.rst

@@ -21,6 +21,8 @@ organisation on `GitHub <https://github.com/openbiosim/sire>`__.
   incorrectly for systems containing more than one molecule with CMAP terms (e.g.
   multi-chain glycoproteins).
 
+* Add convenience function to ``sire.mol.dynamics`` to get current energy trajectory records.
+
 `2025.4.0 <https://github.com/openbiosim/sire/compare/2025.3.0...2025.4.0>`__ - February 2026
 ---------------------------------------------------------------------------------------------
 

src/sire/mol/_dynamics.py

@@ -525,6 +525,9 @@ def _exit_dynamics_block(
                     self._current_time, nrgs, {"lambda": str(sim_lambda_value)}
                 )
 
+            # Store the current energies.
+            self._nrgs = nrgs
+
             # update the interpolation lambda value
             if self._is_interpolate:
                 if delta_lambda:
@@ -861,6 +864,12 @@ def current_kinetic_energy(self):
     def energy_trajectory(self):
         return self._energy_trajectory.clone()
 
+    def current_energies(self):
+        try:
+            return self._nrgs
+        except Exception:
+            return {}
+
     def step(self, num_steps: int = 1):
         """
         Just perform 'num_steps' steps of dynamics, without saving
@@ -2195,6 +2204,12 @@ def energy_trajectory(self, to_pandas: bool = False, to_alchemlyb: bool = False)
         else:
             return t
 
+    def current_energies(self):
+        """
+        Return a dictionary of the most recent energy trajectory entry.
+        """
+        return self._d.current_energies()
+
     def to_xml(self, f=None):
         """
         Save the current state of the dynamics to XML.