Ensure convergence data saved by sub-simulation runners as well as Ca…

…lculation
fjclark · Nov 27, 2023 · 4336377 · 4336377
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commit 4336377
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diff --git a/EnsEquil/run/leg.py b/EnsEquil/run/leg.py
@@ -1284,6 +1284,10 @@ def analyse_convergence(
         self._logger.info(f"Overall free energy changes: {dg_overall} kcal mol-1")
         self._logger.info(f"Fractions of (equilibrated) simulation time: {fracts}")
 
+        # Save the convergence information as an attribute
+        self._delta_g_convergence = dg_overall
+        self._delta_g_convergence_fracts = fracts
+
         # Plot the overall convergence and the squared SEM of the free energy change
         for plot in [_plot_convergence, _plot_sq_sem_convergence]:
             plot(

diff --git a/EnsEquil/run/stage.py b/EnsEquil/run/stage.py
@@ -1074,6 +1074,10 @@ def analyse_convergence(
         self._logger.info(f"Overall free energy changes: {dg_overall} kcal mol-1")
         self._logger.info(f"Fractions of (equilibrated) simulation time: {fracts}")
 
+        # Save the convergence information as an attribute
+        self._delta_g_convergence = dg_overall
+        self._delta_g_convergence_fracts = fracts
+
         # Plot the overall convergence and the squared SEM of the free energy change
         for plot in [_plot_convergence, _plot_sq_sem_convergence]:
             plot(