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lammps/src/KOKKOS/angle_class2_kokkos.h
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angle_class2_kokkos.h
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/* -*- 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 ANGLE_CLASS
AngleStyle(class2/kk,AngleClass2Kokkos<LMPDeviceType>)
AngleStyle(class2/kk/device,AngleClass2Kokkos<LMPDeviceType>)
AngleStyle(class2/kk/host,AngleClass2Kokkos<LMPHostType>)
#else
#ifndef LMP_ANGLE_CLASS2_KOKKOS_H
#define LMP_ANGLE_CLASS2_KOKKOS_H
#include "angle_class2.h"
#include "kokkos_type.h"
namespace LAMMPS_NS {
template<int NEWTON_BOND, int EVFLAG>
struct TagAngleClass2Compute{};
template<class DeviceType>
class AngleClass2Kokkos : public AngleClass2 {
public:
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
typedef EV_FLOAT value_type;
AngleClass2Kokkos(class LAMMPS *);
virtual ~AngleClass2Kokkos();
virtual void compute(int, int);
virtual void coeff(int, char **);
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagAngleClass2Compute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagAngleClass2Compute<NEWTON_BOND,EVFLAG>, const int&) const;
//template<int NEWTON_BOND>
KOKKOS_INLINE_FUNCTION
void ev_tally(EV_FLOAT &ev, const int i, const int j, const int k,
F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3,
const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,
const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const;
protected:
class NeighborKokkos *neighborKK;
typename AT::t_x_array_randomread x;
typename AT::t_f_array f;
typename AT::t_int_2d anglelist;
typename AT::tdual_efloat_1d k_eatom;
typename AT::tdual_virial_array k_vatom;
typename AT::t_efloat_1d d_eatom;
typename AT::t_virial_array d_vatom;
int nlocal,newton_bond;
int eflag,vflag;
typename AT::tdual_ffloat_1d k_theta0;
typename AT::tdual_ffloat_1d k_k2, k_k3, k_k4;
typename AT::tdual_ffloat_1d k_bb_k, k_bb_r1, k_bb_r2;
typename AT::tdual_ffloat_1d k_ba_k1, k_ba_k2, k_ba_r1, k_ba_r2;
typename AT::tdual_ffloat_1d k_setflag, k_setflag_a, k_setflag_bb, k_setflag_ba;
typename AT::t_ffloat_1d d_theta0;
typename AT::t_ffloat_1d d_k2, d_k3, d_k4;
typename AT::t_ffloat_1d d_bb_k, d_bb_r1, d_bb_r2;
typename AT::t_ffloat_1d d_ba_k1, d_ba_k2, d_ba_r1, d_ba_r2;
typename AT::t_ffloat_1d d_setflag, d_setflag_a, d_setflag_bb, d_setflag_ba;
virtual void allocate();
};
}
#endif
#endif
/* ERROR/WARNING messages:
*/
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