fix_reax_bonds.h
62b27e591539lammm-master

fix_reax_bonds.h
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			/* ----------------------------------------------------------------------
			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/bonds,FixReaxBonds)

			#else

			#ifndef LMP_FIX_REAX_BONDS_H
			#define LMP_FIX_REAX_BONDS_H

			#include "stdio.h"
			#include "fix.h"

			namespace LAMMPS_NS {

			class FixReaxBonds : public Fix {
			public:
			FixReaxBonds(class LAMMPS , int, char *);
			~FixReaxBonds();
			int setmask();
			void init();
			void setup(int);
			void end_of_step();

			private:
			int me;
			int nfreq;
			FILE *fp;

			void OutputReaxBonds(bigint, FILE*);
			int nint(const double&);
			};

			}

			#endif
			#endif