Refactor md_enums

[alexxy/gromacs.git] / src / gromacs / mdtypes / enerdata.h

diff --git a/src/gromacs/mdtypes/enerdata.h b/src/gromacs/mdtypes/enerdata.h
index 70ce4f66efedff1345494de40590ae08256aedae..f2d18f7b408bcbf963a54306d06033184f109a1a 100644 (file)
--- a/src/gromacs/mdtypes/enerdata.h
+++ b/src/gromacs/mdtypes/enerdata.h
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019,2020,2021, 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.
@@ -42,6 +42,7 @@
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/topology/idef.h"
 #include "gromacs/utility/arrayref.h"
+#include "gromacs/utility/enumerationhelpers.h"
 #include "gromacs/utility/gmxassert.h"
 #include "gromacs/utility/real.h"
 
@@ -199,9 +200,9 @@ struct gmx_enerdata_t
     //! Energy group pair non-bonded energies
     struct gmx_grppairener_t grpp;
     //! Contributions to dV/dlambda with linear dependence on lambda
-    double dvdl_lin[efptNR] = { 0 };
+    gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, double> dvdl_lin = { 0 };
     //! Contributions to dV/dlambda with non-linear dependence on lambda
-    double dvdl_nonlin[efptNR] = { 0 };
+    gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, double> dvdl_nonlin = { 0 };
     /* The idea is that dvdl terms with linear lambda dependence will be added
      * automatically to enerpart_lambda. Terms with non-linear lambda dependence
      * should explicitly determine the energies at foreign lambda points