101 lines
3.0 KiB
C++
101 lines
3.0 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef ANGLE_CLASS
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AngleStyle(class2/kk,AngleClass2Kokkos<LMPDeviceType>)
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AngleStyle(class2/kk/device,AngleClass2Kokkos<LMPDeviceType>)
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AngleStyle(class2/kk/host,AngleClass2Kokkos<LMPHostType>)
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#else
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#ifndef LMP_ANGLE_CLASS2_KOKKOS_H
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#define LMP_ANGLE_CLASS2_KOKKOS_H
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#include "angle_class2.h"
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#include "kokkos_type.h"
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namespace LAMMPS_NS {
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template<int NEWTON_BOND, int EVFLAG>
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struct TagAngleClass2Compute{};
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template<class DeviceType>
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class AngleClass2Kokkos : public AngleClass2 {
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public:
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typedef DeviceType device_type;
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typedef ArrayTypes<DeviceType> AT;
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typedef EV_FLOAT value_type;
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AngleClass2Kokkos(class LAMMPS *);
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virtual ~AngleClass2Kokkos();
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void compute(int, int);
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void coeff(int, char **);
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void read_restart(FILE *);
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template<int NEWTON_BOND, int EVFLAG>
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KOKKOS_INLINE_FUNCTION
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void operator()(TagAngleClass2Compute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
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template<int NEWTON_BOND, int EVFLAG>
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KOKKOS_INLINE_FUNCTION
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void operator()(TagAngleClass2Compute<NEWTON_BOND,EVFLAG>, const int&) const;
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//template<int NEWTON_BOND>
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KOKKOS_INLINE_FUNCTION
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void ev_tally(EV_FLOAT &ev, const int i, const int j, const int k,
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F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3,
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const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,
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const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const;
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protected:
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class NeighborKokkos *neighborKK;
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typename AT::t_x_array_randomread x;
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typename AT::t_f_array f;
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typename AT::t_int_2d anglelist;
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typename AT::tdual_efloat_1d k_eatom;
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typename AT::tdual_virial_array k_vatom;
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typename AT::t_efloat_1d d_eatom;
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typename AT::t_virial_array d_vatom;
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int nlocal,newton_bond;
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int eflag,vflag;
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typename AT::tdual_ffloat_1d k_theta0;
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typename AT::tdual_ffloat_1d k_k2, k_k3, k_k4;
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typename AT::tdual_ffloat_1d k_bb_k, k_bb_r1, k_bb_r2;
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typename AT::tdual_ffloat_1d k_ba_k1, k_ba_k2, k_ba_r1, k_ba_r2;
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typename AT::tdual_ffloat_1d k_setflag, k_setflag_a, k_setflag_bb, k_setflag_ba;
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typename AT::t_ffloat_1d d_theta0;
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typename AT::t_ffloat_1d d_k2, d_k3, d_k4;
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typename AT::t_ffloat_1d d_bb_k, d_bb_r1, d_bb_r2;
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typename AT::t_ffloat_1d d_ba_k1, d_ba_k2, d_ba_r1, d_ba_r2;
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typename AT::t_ffloat_1d d_setflag, d_setflag_a, d_setflag_bb, d_setflag_ba;
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void allocate();
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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*/
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