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lammps/src/MOLECULE/angle_table.h
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angle_table.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 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 *);
virtual ~AngleTable();
virtual 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);
protected:
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
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Unknown table style in angle style table
Self-explanatory.
E: Illegal number of angle table entries
There must be at least 2 table entries.
E: Invalid angle table length
Length must be 2 or greater.
E: Angle table must range from 0 to 180 degrees
Self-explanatory.
E: Cannot open file %s
The specified file cannot be opened. Check that the path and name are
correct. If the file is a compressed file, also check that the gzip
executable can be found and run.
E: Did not find keyword in table file
Keyword used in pair_coeff command was not found in table file.
E: Invalid keyword in angle table parameters
Self-explanatory.
E: Angle table parameters did not set N
List of angle table parameters must include N setting.
*/
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