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lammps/src/USER-OPENMP/pair_table_omp.h
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pair_table_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(table/omp,PairTableOMP)
#else
#ifndef LMP_PAIR_TABLE_OMP_H
#define LMP_PAIR_TABLE_OMP_H
#include "pair_omp.h"
namespace LAMMPS_NS {
class PairTableOMP : public PairOMP {
public:
PairTableOMP(class LAMMPS *);
~PairTableOMP();
virtual void compute(int, int);
virtual double single(int, int, int, int, double, double, double, double &);
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 *);
virtual void write_restart_settings(FILE *);
virtual void read_restart_settings(FILE *);
virtual void *extract(char *);
protected:
template <int TABSTYLE, int EVFLAG, int EFLAG, int NEWTON_PAIR> void eval();
protected:
int tabstyle,n,nm1;
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
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