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pair_lj_sdk.h
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Mon, Nov 18, 22:56

pair_lj_sdk.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(lj/sdk,PairLJSDK)
#else
#ifndef LMP_PAIR_LJ_SDK_H
#define LMP_PAIR_LJ_SDK_H
#include "pair.h"
namespace LAMMPS_NS {
class LAMMPS;
class PairLJSDK : public Pair {
public:
PairLJSDK(LAMMPS *);
virtual ~PairLJSDK();
virtual void compute(int, int);
virtual void settings(int, char **);
virtual void coeff(int, char **);
virtual double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
void write_data(FILE *);
void write_data_all(FILE *);
double single(int, int, int, int, double, double, double, double &);
void *extract(const char *, int &);
virtual double memory_usage();
protected:
int **lj_type; // type of lennard jones potential
double **cut;
double **epsilon,**sigma;
double **lj1,**lj2,**lj3,**lj4,**offset;
// cutoff and offset for minimum of LJ potential
// to be used in SDK angle potential, which
// uses only the repulsive part of the potential
double **rminsq, **emin;
double cut_global;
virtual void allocate();
private:
template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void eval();
};
}
#endif
#endif

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