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lammps/src/MOLECULE/angle_table.h
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angle_table.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.
------------------------------------------------------------------------- */
#ifdef ANGLE_CLASS
AngleStyle(table,AngleTable)
#else
#ifndef LMP_ANGLE_TABLE_H
#define LMP_ANGLE_TABLE_H
#include "stdio.h"
#include "angle.h"
namespace LAMMPS_NS {
class AngleTable : public Angle {
public:
AngleTable(class LAMMPS *);
~AngleTable();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
double equilibrium_angle(int);
void write_restart(FILE *);
void read_restart(FILE *);
double single(int, int, int, int);
private:
int tabstyle,tablength;
double *theta0;
struct Table {
int ninput,fpflag;
double fplo,fphi,theta0;
double *afile,*efile,*ffile;
double *e2file,*f2file;
double delta,invdelta,deltasq6;
double *ang,*e,*de,*f,*df,*e2,*f2;
};
int ntables;
Table *tables;
int *tabindex;
void allocate();
void null_table(Table *);
void free_table(Table *);
void read_table(Table *, char *, char *);
void bcast_table(Table *);
void spline_table(Table *);
void compute_table(Table *);
void param_extract(Table *, char *);
void spline(double *, double *, int, double, double, double *);
double splint(double *, double *, double *, int, double);
void uf_lookup(int, double, double &, double &);
void u_lookup(int, double, double &);
};
}
#endif
#endif
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