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fix_reaxc_bonds.h
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Sun, Jul 28, 23:01

fix_reaxc_bonds.h

/* ----------------------------------------------------------------------
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 "stdio.h"
#include "fix.h"
#include "pair_reax_c.h"
#include "reaxc_defs.h"
namespace LAMMPS_NS {
class FixReaxCBonds : public Fix {
public:
FixReaxCBonds(class LAMMPS *, int, char **);
~FixReaxCBonds();
int setmask();
void init();
void setup(int);
void end_of_step();
private:
int me;
int nfreq;
FILE *fp;
void OutputReaxCBonds(bigint, FILE*);
int nint(const double&);
class PairReaxC *reaxc;
};
}
#endif
#endif

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