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pair_lj_charmm_coul_long_omp.h
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Mon, Sep 2, 17:01

pair_lj_charmm_coul_long_omp.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.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(lj/charmm/coul/long/omp,PairLJCharmmCoulLongOMP)
#else
#ifndef LMP_PAIR_LJ_CHARMM_COUL_LONG_OMP_H
#define LMP_PAIR_LJ_CHARMM_COUL_LONG_OMP_H
#include "pair_omp.h"
namespace LAMMPS_NS {
class PairLJCharmmCoulLongOMP : public PairOMP {
public:
PairLJCharmmCoulLongOMP(class LAMMPS *);
~PairLJCharmmCoulLongOMP();
virtual void compute(int, int);
virtual void compute_inner();
virtual void compute_middle();
virtual void compute_outer(int, int);
virtual void settings(int, char **);
virtual void coeff(int, char **);
virtual void init_style();
virtual void init_list(int, class NeighList *);
virtual double init_one(int, int);
virtual void write_restart(FILE *);
virtual 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 *extract(char *);
virtual double memory_usage();
protected:
template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void eval();
template <int NEWTON_PAIR> void eval_inner();
template <int NEWTON_PAIR> void eval_middle();
template <int EVFLAG, int EFLAG, int VFLAG, int NEWTON_PAIR>
void eval_outer();
protected:
int implicit;
double cut_lj_inner,cut_lj;
double cut_lj_innersq,cut_ljsq;
double cut_coul,cut_coulsq;
double cut_bothsq;
double denom_lj;
double **epsilon,**sigma,**eps14,**sigma14;
double **lj1,**lj2,**lj3,**lj4,**offset;
double **lj14_1,**lj14_2,**lj14_3,**lj14_4;
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

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