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.
------------------------------------------------------------------------- */

#ifdef FIX_CLASS

FixStyle(freeze/kk,FixFreezeKokkos<LMPDeviceType>)
FixStyle(freeze/kk/device,FixFreezeKokkos<LMPDeviceType>)
FixStyle(freeze/kk/host,FixFreezeKokkos<LMPHostType>)

#else

#ifndef LMP_FIX_FREEZE_KOKKOS_H
#define LMP_FIX_FREEZE_KOKKOS_H

#include "fix_freeze.h"
#include "kokkos_type.h"

namespace LAMMPS_NS {

template<class DeviceType>
class FixFreezeKokkos : public FixFreeze {
 public:
  struct OriginalForce {
    double values[3];

    KOKKOS_INLINE_FUNCTION
    OriginalForce() {
      values[0] = 0;
      values[1] = 0;
      values[2] = 0;
    }

    KOKKOS_INLINE_FUNCTION
    OriginalForce &operator+=(const OriginalForce &rhs) {
      values[0] += rhs.values[0];
      values[1] += rhs.values[1];
      values[2] += rhs.values[2];
      return *this;
    }

    KOKKOS_INLINE_FUNCTION
    void operator+=(const volatile OriginalForce &rhs) volatile {
      values[0] += rhs.values[0];
      values[1] += rhs.values[1];
      values[2] += rhs.values[2];
    }
  };

  FixFreezeKokkos(class LAMMPS *, int, char **);
  int setmask();
  void init();
  void setup(int);
  void post_force(int);
  void post_force_respa(int, int, int);
  double compute_vector(int);

  KOKKOS_INLINE_FUNCTION
  void operator()(const int i, OriginalForce &original) const;

 private:
  typename ArrayTypes<DeviceType>::t_f_array f;
  typename ArrayTypes<DeviceType>::t_f_array torque;
  typename ArrayTypes<DeviceType>::t_int_1d mask;
};

} // namespace LAMMPS_NS

#endif // LMP_FIX_FREEZE_KOKKOS_H
#endif // FIX_CLASS