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lammps/src/USER-FEP/pair_morse_soft.h
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pair_morse_soft.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: Stefan Paquay (Eindhoven University of Technology)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(morse/soft,PairMorseSoft)
#else
#ifndef LMP_PAIR_MORSE_SOFT_H
#define LMP_PAIR_MORSE_SOFT_H
#include "pair_morse.h"
namespace LAMMPS_NS {
class PairMorseSoft : public PairMorse {
public:
PairMorseSoft(class LAMMPS *lmp) : PairMorse(lmp) {};
virtual ~PairMorseSoft();
virtual void compute(int, int);
virtual void settings(int, char **);
virtual void coeff(int, char **);
virtual double init_one(int, int);
virtual void write_restart(FILE *);
virtual void read_restart(FILE *);
void write_data(FILE *);
void write_data_all(FILE *);
virtual double single(int, int, int, int, double, double, double, double &);
void *extract(const char *, int &);
protected:
double **lambda;
int nlambda;
double shift_range;
void allocate();
};
}
#endif
#endif
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