lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
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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.
------------------------------------------------------------------------- */

/* ----------------------------------------------------------------------
   Contributing author: Rodrigo Canales (RWTH Aachen University)
------------------------------------------------------------------------- */

#ifdef PAIR_CLASS

PairStyle(buck/intel,PairBuckIntel)

#else

#ifndef LMP_PAIR_BUCK_INTEL_H
#define LMP_PAIR_BUCK_INTEL_H

#include "pair_buck.h"
#include "fix_intel.h"

namespace LAMMPS_NS {

class PairBuckIntel : public PairBuck {

public:
  PairBuckIntel(class LAMMPS *);
  virtual ~PairBuckIntel();
  virtual void compute(int, int);
  void init_style();
  typedef struct { float x, y, z; int w; } sng4_t;

private:
  FixIntel *fix;
  int _cop;

  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 EFLAG, int NEWTON_PAIR, 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>
  class ForceConst {

  public:
    typedef struct { flt_t buck1, buck2, rhoinv, cutsq; } c_force_t;
    typedef struct { flt_t a, c, offset, pad; } c_energy_t;
    _alignvar(flt_t special_lj[4],64);

    c_force_t **c_force;
    c_energy_t **c_energy;

    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;
};

}

#endif // LMP_PAIR_BUCK_INTEL_H
#endif