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bond_harmonic.h
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Tue, Sep 24, 03:10
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rLAMMPS lammps
bond_harmonic.h
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/* -*- 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(harmonic,BondHarmonic)
#else
#ifndef LMP_BOND_HARMONIC_H
#define LMP_BOND_HARMONIC_H
#include <stdio.h>
#include "bond.h"
namespace LAMMPS_NS {
class BondHarmonic : public Bond {
public:
BondHarmonic(class LAMMPS *);
virtual ~BondHarmonic();
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 &);
virtual void *extract(char *, int &);
protected:
double *k,*r0;
virtual 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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