bond_fene_expand.h
222c95507e0clammm-master-deprecated

bond_fene_expand.h
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			/* ----------------------------------------------------------------------
			LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
			www.cs.sandia.gov/~sjplimp/lammps.html
			Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories

			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.
			------------------------------------------------------------------------- */

			#ifndef BOND_FENE_EXPAND_H
			#define BOND_FENE_EXPAND_H

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

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

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

			void allocate();
			};

			#endif