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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(reax/c/bonds,FixReaxCBonds)
#else
#ifndef LMP_FIX_REAXC_BONDS_H
#define LMP_FIX_REAXC_BONDS_H
#include "fix.h"
namespace LAMMPS_NS {
class FixReaxCBonds : public Fix {
public:
FixReaxCBonds(class LAMMPS *, int, char **);
virtual ~FixReaxCBonds();
int setmask();
virtual void init();
void setup(int);
void end_of_step();
protected:
int me, nprocs, nmax, ntypes, maxsize;
int *numneigh;
tagint **neighid;
double **abo;
FILE *fp;
void allocate();
void destroy();
virtual void Output_ReaxC_Bonds(bigint, FILE *);
void FindBond(struct _reax_list*, int &);
void PassBuffer(double *, int &);
void RecvBuffer(double *, int, int, int, int);
int nint(const double &);
virtual double memory_usage();
bigint nvalid, nextvalid();
struct _reax_list *lists;
class PairReaxC *reaxc;
class NeighList *list;
};
}
#endif
#endif