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pair_peri_pmb.h
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pair_peri_pmb.h

/* ----------------------------------------------------------------------
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(peri/pmb,PairPeriPMB)
#else
#ifndef LMP_PAIR_PERI_PMB_H
#define LMP_PAIR_PERI_PMB_H
#include "pair.h"
namespace LAMMPS_NS {
class PairPeriPMB : public Pair {
public:
PairPeriPMB(class LAMMPS *);
virtual ~PairPeriPMB();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
double init_one(int, int);
void init_style();
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 &);
virtual double memory_usage();
protected:
double **kspring;
double **s00, **alpha;
double **cut;
double *s0_new;
int nmax;
int ifix_peri;
char *fix_name;
void allocate();
};
}
#endif
#endif

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