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

   See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */

/* ----------------------------------------------------------------------
   Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */

#ifdef PAIR_CLASS

PairStyle(airebo/omp,PairAIREBOOMP)

#else

#ifndef LMP_PAIR_AIREBO_OMP_H
#define LMP_PAIR_AIREBO_OMP_H

#include "pair_airebo.h"
#include "thr_omp.h"

namespace LAMMPS_NS {

class PairAIREBOOMP : public PairAIREBO, public ThrOMP {

 public:
  PairAIREBOOMP(class LAMMPS *);

  virtual void compute(int, int);
  virtual double memory_usage();

 protected:
  double bondorder_thr(int i, int j, double rij[3], double rijmag,
                       double VA, int vflag_atom, ThrData * const thr);
  double bondorderLJ_thr(int i, int j, double rij[3], double rijmag,
                         double VA, double rij0[3], double rijmag0,
                         int vflag_atom, ThrData * const thr);

  void FREBO_thr(int ifrom, int ito, int evflag, int eflag,
                 int vflag_atom, double *pv0, ThrData * const thr);
  void FLJ_thr(int ifrom, int ito, int evflag, int eflag,
               int vflag_atom, double *pv1, ThrData * const thr);
  void TORSION_thr(int ifrom, int ito, int evflag, int eflag,
                   double *pv2, ThrData * const thr);
  void REBO_neigh_thr();
};

}

#endif
#endif