/*
 * This file is part of the GROMACS molecular simulation package.
 *
 * Copyright (c) 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
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/*! \inpublicapi \file
 * \brief
 * Implements nblib kernel setup options
 *
 * \author Berk Hess <hess@kth.se>
 * \author Victor Holanda <victor.holanda@cscs.ch>
 * \author Joe Jordan <ejjordan@kth.se>
 * \author Prashanth Kanduri <kanduri@cscs.ch>
 * \author Sebastian Keller <keller@cscs.ch>
 */
#ifndef NBLIB_KERNELOPTIONS_H
#define NBLIB_KERNELOPTIONS_H

#include <memory>

#include "nblib/basicdefinitions.h"

namespace nblib
{

//! Enum for selecting the SIMD kernel type
enum class SimdKernels : int
{
    SimdAuto,
    SimdNo,
    Simd4XM,
    Simd2XMM,
    Count
};

//! Enum for selecting the combination rule
enum class CombinationRule : int
{
    Geometric,
    LorentzBerthelot,
    None,
    Count
};

//! Enum for selecting coulomb type
enum class CoulombType : int
{
    Pme,
    Cutoff,
    ReactionField,
    Count
};

/*! \internal \brief
 * The options for the nonbonded kernel caller
 */
struct NBKernelOptions final
{
    //! Whether to use a GPU, currently GPUs are not supported
    bool useGpu = false;
    //! The number of OpenMP threads to use
    int numOpenMPThreads = 1;
    //! The SIMD type for the kernel
    SimdKernels nbnxmSimd = SimdKernels::SimdAuto;
    //! The LJ combination rule
    CombinationRule ljCombinationRule = CombinationRule::Geometric;
    //! Use i-cluster half-LJ optimization for clusters with <= half LJ
    bool useHalfLJOptimization = false;
    //! The pairlist and interaction cut-off
    real pairlistCutoff = 1.0;
    //! Whether to compute energies (shift forces for virial are always computed on CPU)
    bool computeVirialAndEnergy = false;
    //! The Coulomb interaction function
    CoulombType coulombType = CoulombType::Pme;
    //! Whether to use tabulated PME grid correction instead of analytical, not applicable with simd=no
    bool useTabulatedEwaldCorr = false;
    //! The number of iterations for each kernel
    int numIterations = 100;
    //! Print cycles/pair instead of pairs/cycle
    bool cyclesPerPair = false;
    //! The time step
    real timestep = 0.001;
};

} // namespace nblib

#endif // NBLIB_KERNELOPTIONS_H
