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bond_class2.h
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Sat, Nov 9, 18:09

bond_class2.h

/* -*- c++ -*- ----------------------------------------------------------
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(class2,BondClass2)
#else
#ifndef LMP_BOND_CLASS2_H
#define LMP_BOND_CLASS2_H
#include <stdio.h>
#include "bond.h"
namespace LAMMPS_NS {
class BondClass2 : public Bond {
public:
BondClass2(class LAMMPS *);
virtual ~BondClass2();
virtual void compute(int, int);
void coeff(int, char **);
double equilibrium_distance(int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_data(FILE *);
double single(int, double, int, int, double &);
protected:
double *r0,*k2,*k3,*k4;
void allocate();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Incorrect args for bond coefficients
Self-explanatory. Check the input script or data file.
*/

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