Homec4science
Diffusion lammps (lammm-master) Browse

lammps/src/KSPACE/pair_lj_cut_coul_long.h
62b27e591539lammm-master

Last Change
Raw File

pair_lj_cut_coul_long.h
View Options

/* ----------------------------------------------------------------------
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(lj/cut/coul/long,PairLJCutCoulLong)
#else
#ifndef LMP_PAIR_LJ_CUT_COUL_LONG_H
#define LMP_PAIR_LJ_CUT_COUL_LONG_H
#include "pair.h"
namespace LAMMPS_NS {
class PairLJCutCoulLong : public Pair {
public:
PairLJCutCoulLong(class LAMMPS *);
virtual ~PairLJCutCoulLong();
virtual void compute(int, int);
virtual void settings(int, char **);
void coeff(int, char **);
virtual void init_style();
void init_list(int, class NeighList *);
double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
virtual void write_restart_settings(FILE *);
virtual void read_restart_settings(FILE *);
virtual double single(int, int, int, int, double, double, double, double &);
void compute_inner();
void compute_middle();
void compute_outer(int, int);
void *extract(char *, int &);
protected:
double cut_lj_global;
double **cut_lj,**cut_ljsq;
double cut_coul,cut_coulsq;
double **epsilon,**sigma;
double **lj1,**lj2,**lj3,**lj4,**offset;
double *cut_respa;
double g_ewald;
double tabinnersq;
double *rtable,*drtable,*ftable,*dftable,*ctable,*dctable;
double *etable,*detable,*ptable,*dptable,*vtable,*dvtable;
int ncoulshiftbits,ncoulmask;
void allocate();
void init_tables();
void free_tables();
};
}
#endif
#endif
c4science · Help