+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
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+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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+/*! \libinternal \file
+ *
+ * \brief
+ * Declares functions to calculate both essential dynamics constraints
+ * as well as flooding potentials and forces.
+ *
+ * \authors Bert de Groot <bgroot@gwdg.de>, Oliver Lange <oliver.lange@tum.de>,
+ * Carsten Kutzner <ckutzne@gwdg.de>
+ *
+ * \inlibraryapi
+ */
+#ifndef GMX_ESSENTIALDYNAMICS_EDSAM_H
+#define GMX_ESSENTIALDYNAMICS_EDSAM_H
+
+#include "typedefs.h"
+
+#ifdef __cplusplus
+extern "C" {
+#endif
+
+/*! \brief Applies essential dynamics constrains as defined in the .edi input file.
+ *
+ * \param ir MD input parameter record.
+ * \param step Number of the time step.
+ * \param cr Data needed for MPI communication.
+ * \param xs The local positions on this processor.
+ * \param v The local velocities.
+ * \param box The simulation box.
+ * \param ed The essential dynamics data.
+ */
+void do_edsam(t_inputrec *ir, gmx_int64_t step,
+ t_commrec *cr, rvec xs[], rvec v[], matrix box, gmx_edsam_t ed);
+
+
+/*! \brief Reads in the .edi file containing the essential dynamics and flooding data.
+ *
+ * This function opens the ED input and output files, reads in all datasets it finds
+ * in the input file, and cross-checks whether the .edi file information is consistent
+ * with the essential dynamics data found in the checkpoint file (if present).
+ * gmx make_edi can be used to create an .edi input file.
+ *
+ * \param natoms Number of atoms of the whole MD system.
+ * \param EDstate Essential dynamics and flooding data stored in the checkpoint file.
+ * \param nfile Number of entries (files) in the fnm structure.
+ * \param fnm The filenames struct; it contains also the names of the
+ * essential dynamics and flooding in + output files.
+ * \param Flags Flags passed over from main, used to determine
+ * whether we are appending.
+ * \param oenv Needed to open the output xvgr file.
+ * \param cr Data needed for MPI communication.
+ * \returns Pointer to the initialized essential dynamics / flooding data.
+ */
+gmx_edsam_t ed_open(int natoms, edsamstate_t *EDstate, int nfile, const t_filenm fnm[],
+ unsigned long Flags, const output_env_t oenv, t_commrec *cr);
+
+
+/*! \brief Initializes the essential dynamics and flooding module.
+ *
+ * \param mtop Molecular topology.
+ * \param ir MD input parameter record.
+ * \param cr Data needed for MPI communication.
+ * \param ed The essential dynamics data.
+ * \param x Positions of the whole MD system.
+ * \param box The simulation box.
+ * \param EDstate ED data stored in the checkpoint file.
+ */
+void init_edsam(gmx_mtop_t *mtop, t_inputrec *ir, t_commrec *cr,
+ gmx_edsam_t ed, rvec x[], matrix box, edsamstate_t *EDstate);
+
+
+/*! \brief Make a selection of the home atoms for the ED groups.
+ *
+ * Should be called at every domain decomposition.
+ *
+ * \param dd Domain decomposition data.
+ * \param ed Essential dynamics and flooding data.
+ */
+void dd_make_local_ed_indices(gmx_domdec_t *dd, gmx_edsam_t ed);
+
+
+/*! \brief Evaluate the flooding potential(s) and forces as requested in the .edi input file.
+ *
+ * \param cr Data needed for MPI communication.
+ * \param ir MD input parameter record.
+ * \param x Positions on the local processor.
+ * \param force Forcefield forces to which the flooding forces are added.
+ * \param ed The essential dynamics data.
+ * \param box The simulation box.
+ * \param step Number of the time step.
+ * \param bNS Are we in a neighbor searching step?
+ */
+void do_flood(t_commrec *cr, t_inputrec *ir, rvec x[], rvec force[], gmx_edsam_t ed,
+ matrix box, gmx_int64_t step, gmx_bool bNS);
+
+
+#ifdef __cplusplus
+}
+#endif
+
+#endif