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bond_morse.h
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Mon, Aug 26, 03:53
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Wed, Aug 28, 03:53 (2 d)
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rLAMMPS lammps
bond_morse.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(morse,BondMorse)
#else
#ifndef LMP_BOND_MORSE_H
#define LMP_BOND_MORSE_H
#include "stdio.h"
#include "bond.h"
namespace LAMMPS_NS {
class BondMorse : public Bond {
public:
BondMorse(class LAMMPS *);
virtual ~BondMorse();
virtual void compute(int, int);
void coeff(int, char **);
double equilibrium_distance(int);
void write_restart(FILE *);
void read_restart(FILE *);
double single(int, double, int, int);
protected:
double *d0,*alpha,*r0;
void allocate();
};
}
#endif
#endif
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