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/*! \libinternal \file
 * \brief Defines a struct useful for transferring the PME output
 * values
 *
 * \author Mark Abraham <mark.j.abraham@gmail.com>
 * \ingroup module_ewald
 */

#ifndef GMX_EWALD_PME_OUTPUT_H
#define GMX_EWALD_PME_OUTPUT_H

#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/vectypes.h"

// TODO There's little value in computing the Coulomb and LJ virial
// separately, so we should simplify that.
// TODO The matrices might be best as a view, but not currently
// possible. Use mdspan?
struct PmeOutput
{
    //!< Host staging area for PME forces
    gmx::ArrayRef<gmx::RVec> forces_;
    //!< True if forces have been staged other false (when forces are reduced on the GPU).
    bool haveForceOutput_ = false;
    //!< Host staging area for PME coulomb energy
    real coulombEnergy_ = 0;
    //!< Host staging area for PME coulomb virial contributions
    matrix coulombVirial_ = { { 0 } };
    //!< Host staging area for PME coulomb dVdl.
    real coulombDvdl_ = 0;
    //!< Host staging area for PME LJ dVdl.
    real lennardJonesDvdl_ = 0;
    //!< Host staging area for PME LJ energy
    real lennardJonesEnergy_ = 0;
    //!< Host staging area for PME LJ virial contributions
    matrix lennardJonesVirial_ = { { 0 } };
};

#endif
