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lammps/src/USER-REAXC/fix_reaxc.h
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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: Hasan Metin Aktulga, Purdue University
(now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
Please cite the related publication:
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
"Parallel Reactive Molecular Dynamics: Numerical Methods and
Algorithmic Techniques", Parallel Computing, in press.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(REAXC,FixReaxC)
#else
#ifndef LMP_FIX_REAXC_H
#define LMP_FIX_REAXC_H
#include "fix.h"
namespace LAMMPS_NS {
class FixReaxC : public Fix {
friend class PairReaxC;
friend class PairReaxCOMP;
public:
FixReaxC(class LAMMPS *,int, char **);
~FixReaxC();
int setmask();
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
private:
int maxbonds; // max # of bonds for any atom
int maxhbonds; // max # of Hbonds for any atom
int *num_bonds; // # of bonds for each atom
int *num_hbonds; // # of Hbonds for each atom
};
}
#endif
#endif
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