+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2018, 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.
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+#ifndef GMX_MDTYPES_TYPES_ENERDATA_H
+#define GMX_MDTYPES_TYPES_ENERDATA_H
+
+#include "gromacs/mdtypes/md_enums.h"
+#include "gromacs/topology/idef.h"
+#include "gromacs/utility/real.h"
+
+enum {
+ egCOULSR, egLJSR, egBHAMSR,
+ egCOUL14, egLJ14, egNR
+};
+
+struct gmx_grppairener_t
+{
+ int nener; /* The number of energy group pairs */
+ real *ener[egNR]; /* Energy terms for each pair of groups */
+};
+
+struct gmx_enerdata_t
+{
+ real term[F_NRE]; /* The energies for all different interaction types */
+ struct gmx_grppairener_t grpp;
+ double dvdl_lin[efptNR]; /* Contributions to dvdl with linear lam-dependence */
+ double dvdl_nonlin[efptNR]; /* Idem, but non-linear dependence */
+ int n_lambda;
+ int fep_state; /*current fep state -- just for printing */
+ double *enerpart_lambda; /* Partial energy for lambda and flambda[] */
+ real foreign_term[F_NRE]; /* alternate array for storing foreign lambda energies */
+ struct gmx_grppairener_t foreign_grpp; /* alternate array for storing foreign lambda energies */
+};
+
+#endif