fix_bond_swap.h
147842df01ablammm-master

fix_bond_swap.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/swap,FixBondSwap)

			#else

			#ifndef LMP_FIX_BONDSWAP_H
			#define LMP_FIX_BONDSWAP_H

			#include "fix.h"
			#include "pair.h"

			namespace LAMMPS_NS {

			class FixBondSwap : public Fix {
			public:
			FixBondSwap(class LAMMPS , int, char *);
			~FixBondSwap();
			int setmask();
			void init();
			void init_list(int, class NeighList *);
			void pre_neighbor();
			int modify_param(int, char **);
			double compute_vector(int);
			double memory_usage();

			private:
			double fraction,cutsq;
			int nmax,tflag;
			int *alist;
			int naccept,foursome;
			int angleflag;
			char *id_temp;
			int *type;
			double **x;

			class NeighList *list;
			class Compute *temperature;
			class RanMars *random;

			double dist_rsq(int, int);
			double pair_eng(int, int);
			double bond_eng(int, int, int);
			double angle_eng(int, int, int, int);
			};

			}

			#endif
			#endif