mirror of https://github.com/lammps/lammps.git
74 lines
1.9 KiB
C++
74 lines
1.9 KiB
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(table,PairTable)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_PAIR_TABLE_H
|
|
#define LMP_PAIR_TABLE_H
|
|
|
|
#include "pair.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class PairTable : public Pair {
|
|
public:
|
|
PairTable(class LAMMPS *);
|
|
~PairTable();
|
|
void compute(int, int);
|
|
void settings(int, char **);
|
|
void coeff(int, char **);
|
|
double init_one(int, int);
|
|
void write_restart(FILE *);
|
|
void read_restart(FILE *);
|
|
void write_restart_settings(FILE *);
|
|
void read_restart_settings(FILE *);
|
|
double single(int, int, int, int, double, double, double, double &);
|
|
void *extract(char *, int &);
|
|
|
|
private:
|
|
int tabstyle,tablength;
|
|
struct Table {
|
|
int ninput,rflag,fpflag,match,ntablebits;
|
|
int nshiftbits,nmask;
|
|
double rlo,rhi,fplo,fphi,cut;
|
|
double *rfile,*efile,*ffile;
|
|
double *e2file,*f2file;
|
|
double innersq,delta,invdelta,deltasq6;
|
|
double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2;
|
|
};
|
|
int ntables;
|
|
Table *tables;
|
|
|
|
int **tabindex;
|
|
|
|
void allocate();
|
|
void read_table(Table *, char *, char *);
|
|
void param_extract(Table *, char *);
|
|
void bcast_table(Table *);
|
|
void spline_table(Table *);
|
|
void compute_table(Table *);
|
|
void null_table(Table *);
|
|
void free_table(Table *);
|
|
void spline(double *, double *, int, double, double, double *);
|
|
double splint(double *, double *, double *, int, double);
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|
|
#endif
|