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pair_beck.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 PAIR_CLASS
PairStyle(beck,PairBeck)
#else
#ifndef PAIR_BECK_H
#define PAIR_BECK_H
#include "pair.h"
namespace LAMMPS_NS {
class PairBeck : public Pair {
public:
PairBeck(class LAMMPS *);
virtual ~PairBeck();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
double single(int, int, int, int, double, double, double, double &);
protected:
double cut_global;
double **cut;
double **AA,**BB;
double **aa,**alpha,**beta;
void allocate();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
UNDOCUMENTED
E: Incorrect args for pair coefficients
UNDOCUMENTED
E: All pair coeffs are not set
UNDOCUMENTED
*/

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