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lammps/src/MANYBODY/pair_sw.h
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pair_sw.h
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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifndef PAIR_SW_H
#define PAIR_SW_H
#include "pair.h"
namespace LAMMPS_NS {
class PairSW : public Pair {
public:
PairSW(class LAMMPS *);
~PairSW();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
double init_one(int, int);
void init_style();
private:
struct Param {
double epsilon,sigma;
double littlea,lambda,gamma,costheta;
double biga,bigb;
double powerp,powerq;
double tol;
double cut,cutsq;
double sigma_gamma,lambda_epsilon,lambda_epsilon2;
double c1,c2,c3,c4,c5,c6;
int ielement,jelement,kelement;
};
double cutmax; // max cutoff for all elements
int nelements; // # of unique elements
char **elements; // names of unique elements
int ***elem2param; // mapping from element triplets to parameters
int *map; // mapping from atom types to elements
int nparams; // # of stored parameter sets
int maxparam; // max # of parameter sets
Param *params; // parameter set for an I-J-K interaction
void allocate();
void read_file(char *);
void setup();
void twobody(Param *, double, double &, int, double &);
void threebody(Param *, Param *, Param *, double, double, double *, double *,
double *, double *, int, double &);
};
}
#endif
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