Move foreign potential energy accumulation

[alexxy/gromacs.git] / src / gromacs / mdlib / expanded.cpp

diff --git a/src/gromacs/mdlib/expanded.cpp b/src/gromacs/mdlib/expanded.cpp
index 2d82013c81c06cca3893d0812b8fc41ba23d5bbb..9e55df33daa66c62cc1c61f6acedd7b8f3c84005 100644 (file)
--- a/src/gromacs/mdlib/expanded.cpp
+++ b/src/gromacs/mdlib/expanded.cpp
@@ -2,7 +2,7 @@
  * This file is part of the GROMACS molecular simulation package.
  *
  * Copyright (c) 2012-2018, The GROMACS development team.
- * Copyright (c) 2019, by the GROMACS development team, led by
+ * Copyright (c) 2019,2020, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -1248,8 +1248,7 @@ int ExpandedEnsembleDynamics(FILE*                 log,
             if (ir->bSimTemp)
             {
                 /* Note -- this assumes no mass changes, since kinetic energy is not added  . . . */
-                scaled_lamee[i] = (enerd->enerpart_lambda[i + 1] - enerd->enerpart_lambda[0])
-                                          / (simtemp->temperatures[i] * BOLTZ)
+                scaled_lamee[i] = enerd->foreignLambdaTerms.deltaH(i) / (simtemp->temperatures[i] * BOLTZ)
                                   + enerd->term[F_EPOT]
                                             * (1.0 / (simtemp->temperatures[i])
                                                - 1.0 / (simtemp->temperatures[fep_state]))
@@ -1257,8 +1256,7 @@ int ExpandedEnsembleDynamics(FILE*                 log,
             }
             else
             {
-                scaled_lamee[i] = (enerd->enerpart_lambda[i + 1] - enerd->enerpart_lambda[0])
-                                  / (expand->mc_temp * BOLTZ);
+                scaled_lamee[i] = enerd->foreignLambdaTerms.deltaH(i) / (expand->mc_temp * BOLTZ);
                 /* mc_temp is currently set to the system reft unless otherwise defined */
             }