text: /* -*- c++ -*- ----------------------------------------------------------
     LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
     http://lammps.sandia.gov, Sandia National Laboratories
     Steve Plimpton, sjplimp@sandia.gov
  
     Copyright (2003) Sandia Corporation.  Under the terms of Contract
     DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
     certain rights in this software.  This software is distributed under
     the GNU General Public License.
  
     See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
  
  #ifdef DIHEDRAL_CLASS
  
  DihedralStyle(charmm/kk,DihedralCharmmKokkos<LMPDeviceType>)
  DihedralStyle(charmm/kk/device,DihedralCharmmKokkos<LMPDeviceType>)
  DihedralStyle(charmm/kk/host,DihedralCharmmKokkos<LMPHostType>)
  
  #else
  
  #ifndef LMP_DIHEDRAL_CHARMM_KOKKOS_H
  #define LMP_DIHEDRAL_CHARMM_KOKKOS_H
  
  #include "dihedral_charmm.h"
  #include "kokkos_type.h"
  
  namespace LAMMPS_NS {
  
  struct s_EVM_FLOAT {
    E_FLOAT evdwl;
    E_FLOAT ecoul;
    E_FLOAT emol;
    F_FLOAT v[6];
    F_FLOAT vp[6];
    KOKKOS_INLINE_FUNCTION
    s_EVM_FLOAT() {
            evdwl = 0;
            ecoul = 0;
            emol = 0;
            v[0] = 0; v[1] = 0; v[2] = 0;
            v[3] = 0; v[4] = 0; v[5] = 0;
            vp[0] = 0; vp[1] = 0; vp[2] = 0;
            vp[3] = 0; vp[4] = 0; vp[5] = 0;
    }
  
    KOKKOS_INLINE_FUNCTION
    void operator+=(const s_EVM_FLOAT &rhs) {
      evdwl += rhs.evdwl;
      ecoul += rhs.ecoul;
      emol += rhs.emol;
      v[0] += rhs.v[0];
      v[1] += rhs.v[1];
      v[2] += rhs.v[2];
      v[3] += rhs.v[3];
      v[4] += rhs.v[4];
      v[5] += rhs.v[5];
      vp[0] += rhs.vp[0];
      vp[1] += rhs.vp[1];
      vp[2] += rhs.vp[2];
      vp[3] += rhs.vp[3];
      vp[4] += rhs.vp[4];
      vp[5] += rhs.vp[5];
    }
  
    KOKKOS_INLINE_FUNCTION
    void operator+=(const volatile s_EVM_FLOAT &rhs) volatile {
      evdwl += rhs.evdwl;
      ecoul += rhs.ecoul;
      emol += rhs.emol;
      v[0] += rhs.v[0];
      v[1] += rhs.v[1];
      v[2] += rhs.v[2];
      v[3] += rhs.v[3];
      v[4] += rhs.v[4];
      v[5] += rhs.v[5];
      vp[0] += rhs.vp[0];
      vp[1] += rhs.vp[1];
      vp[2] += rhs.vp[2];
      vp[3] += rhs.vp[3];
      vp[4] += rhs.vp[4];
      vp[5] += rhs.vp[5];
    }
  };
  typedef struct s_EVM_FLOAT EVM_FLOAT;
  
  template<int NEWTON_BOND, int EVFLAG>
  struct TagDihedralCharmmCompute{};
  
  template<class DeviceType>
  class DihedralCharmmKokkos : public DihedralCharmm {
   public:
    typedef DeviceType device_type;
    typedef EVM_FLOAT value_type;
    typedef ArrayTypes<DeviceType> AT;
  
    DihedralCharmmKokkos(class LAMMPS *);
    virtual ~DihedralCharmmKokkos();
    void compute(int, int);
    void coeff(int, char **);
    void init_style();
    void read_restart(FILE *);
  
    template<int NEWTON_BOND, int EVFLAG>
    KOKKOS_INLINE_FUNCTION
    void operator()(TagDihedralCharmmCompute<NEWTON_BOND,EVFLAG>, const int&, EVM_FLOAT&) const;
  
    template<int NEWTON_BOND, int EVFLAG>
    KOKKOS_INLINE_FUNCTION
    void operator()(TagDihedralCharmmCompute<NEWTON_BOND,EVFLAG>, const int&) const;
  
    //template<int NEWTON_BOND>
    KOKKOS_INLINE_FUNCTION
    void ev_tally(EVM_FLOAT &evm, const int i1, const int i2, const int i3, const int i4,
                            F_FLOAT &edihedral, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4,
                            const F_FLOAT &vb1x, const F_FLOAT &vb1y, const F_FLOAT &vb1z,
                            const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z,
                            const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const;
  
    KOKKOS_INLINE_FUNCTION
    void ev_tally(EVM_FLOAT &evm, const int i, const int j,
          const F_FLOAT &evdwl, const F_FLOAT &ecoul, const F_FLOAT &fpair, const F_FLOAT &delx,
                  const F_FLOAT &dely, const F_FLOAT &delz) const;
  
   protected:
  
    class NeighborKokkos *neighborKK;
  
    typename AT::t_x_array_randomread x;
    typename AT::t_int_1d_randomread atomtype;
    typename AT::t_ffloat_1d_randomread q;
    typename AT::t_f_array f;
    typename AT::t_int_2d dihedrallist;
  
    Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType> k_eatom;
    Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType> k_vatom;
    Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
    Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
  
    Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType> k_eatom_pair;
    Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType> k_vatom_pair;
    Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom_pair;
    Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom_pair;
  
    int nlocal,newton_bond;
    int eflag,vflag;
    double qqrd2e;
  
    Kokkos::DualView<int,DeviceType> k_warning_flag;
    typename Kokkos::DualView<int,DeviceType>::t_dev d_warning_flag;
    typename Kokkos::DualView<int,DeviceType>::t_host h_warning_flag;
  
    typename AT::t_ffloat_2d d_lj14_1;
    typename AT::t_ffloat_2d d_lj14_2;
    typename AT::t_ffloat_2d d_lj14_3;
    typename AT::t_ffloat_2d d_lj14_4;
  
    typename AT::t_ffloat_1d d_k;
    typename AT::t_ffloat_1d d_multiplicity;
    typename AT::t_ffloat_1d d_shift;
    typename AT::t_ffloat_1d d_sin_shift;
    typename AT::t_ffloat_1d d_cos_shift;
    typename AT::t_ffloat_1d d_weight;
  
    void allocate();
  };
  
  }
  
  #endif
  #endif
  
  /* ERROR/WARNING messages:
  
  W: Dihedral problem
  
  Conformation of the 4 listed dihedral atoms is extreme; you may want
  to check your simulation geometry.
  
  */
  