fix_bond_break.h
147842df01ablammps-icms

fix_bond_break.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(bond/break,FixBondBreak)

			#else

			#ifndef LMP_FIX_BOND_BREAK_H
			#define LMP_FIX_BOND_BREAK_H

			#include "fix.h"

			namespace LAMMPS_NS {

			class FixBondBreak : public Fix {
			public:
			FixBondBreak(class LAMMPS , int, char *);
			~FixBondBreak();
			int setmask();
			void init();
			void post_integrate();
			void post_integrate_respa(int,int);

			int pack_comm(int, int , double , int, int *);
			void unpack_comm(int, int, double *);
			int pack_reverse_comm(int, int, double *);
			void unpack_reverse_comm(int, int , double );
			double compute_vector(int);
			double memory_usage();

			private:
			int me;
			int btype,seed;
			double cutsq,fraction;

			int breakcount,breakcounttotal;
			int nmax;
			int *partner;
			double distsq,probability;

			class RanMars *random;
			int nlevels_respa;
			};

			}

			#endif
			#endif