fix_reaxc_bonds.h
83534f0802b2lammm-master

fix_reaxc_bonds.h
View Options

			/* ----------------------------------------------------------------------
			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 "pointers.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, nprocs, nmax, ntypes, maxsize;
			int numneigh, *neighid;
			double **abo;
			FILE *fp;

			void allocate();
			void destroy();
			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 &);
			double memory_usage();

			bigint nvalid, nextvalid();
			struct _reax_list *lists;
			class PairReaxC *reaxc;
			class NeighList *list;
			};
			}

			#endif
			#endif