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pair_pot_gen_intel.h
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pair_pot_gen_intel.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, [email protected]
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: PotC / Markus Hoehnerbach (RWTH Aachen)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(pot/gen/intel,PairPotGenIntel)
#else
#ifndef LMP_PAIR_POT_GEN_INTEL_H
#define LMP_PAIR_POT_GEN_INTEL_H LMP_PAIR_POT_GEN_INTEL_H
#include "pair.h"
namespace LAMMPS_NS {
class FixIntel;
template<class flt_t, class acc_t>
class IntelBuffers;
class PairPotGenIntel : public Pair {
public:
PairPotGenIntel(class LAMMPS *);
~PairPotGenIntel();
void compute(int, int);
void settings(int, char**);
void coeff(int, char**);
double init_one(int, int);
void init_style();
virtual void allocate();
virtual void file_process_line(int narg, char **arg, char **coeff_arg);
FixIntel* fix;
int onetype;
double cutmax;
int* type_map;
double **param_A;
double **param_B;
double **param_lambda_1;
double **param_lambda_2;
double **param_beta;
double **param_n;
double ***param_R;
double ***param_D;
double ***param_lambda_3;
double ***param_mm;
double ***param_gamma;
double ***param_c;
double ***param_d;
double ***param_cos_theta_0;
double ***outlined_param_0;
double **outlined_param_1;
double **outlined_param_2;
double **outlined_param_3;
double **outlined_param_4;
double **outlined_param_5;
template <class flt_t> class ForceConst;
template <class flt_t, class acc_t>
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
template <int ONETYPE, int EFLAG, class flt_t, class acc_t>
void eval(const int offload, const int vflag,
IntelBuffers<flt_t,acc_t> * buffers, const ForceConst<flt_t> &fc,
const int astart, const int aend);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t, acc_t> *buffers);
// ----------------------------------------------------------------------
template <class flt_t>
struct ForceConst {
ForceConst() : _ntypes(0) {}
~ForceConst() { set_ntypes(0, NULL, _cop); }
void set_ntypes(const int ntypes, Memory *memory, const int cop);
private:
int _ntypes, _cop;
Memory *_memory;
};
ForceConst<float> force_const_single;
ForceConst<double> force_const_double;
};
} // namespace LAMMPS_NS
#endif // LMP_PAIR_POT_GEN_INTEL_H
#endif // PAIR_CLASS