bond_fene_expand.h
eb04caa0548alammm-master

bond_fene_expand.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 BOND_CLASS

			BondStyle(fene/expand,BondFENEExpand)

			#else

			#ifndef LMP_BOND_FENE_EXPAND_H
			#define LMP_BOND_FENE_EXPAND_H

			#include "stdio.h"
			#include "bond.h"

			namespace LAMMPS_NS {

			class BondFENEExpand : public Bond {
			public:
			BondFENEExpand(class LAMMPS *);
			virtual ~BondFENEExpand();
			virtual void compute(int, int);
			void coeff(int, char **);
			void init_style();
			double equilibrium_distance(int);
			void write_restart(FILE *);
			void read_restart(FILE *);
			double single(int, double, int, int);

			protected:
			double TWO_1_3;
			double k,r0,epsilon,sigma,*shift;

			void allocate();
			};

			}

			#endif
			#endif