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pair_nb3b_harmonic.h
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Sat, Nov 9, 21:47

pair_nb3b_harmonic.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(nb3b/harmonic,PairNb3bHarmonic)
#else
#ifndef LMP_PAIR_NB3B_HARMONIC_H
#define LMP_PAIR_NB3B_HARMONIC_H
#include "pair.h"
namespace LAMMPS_NS {
class PairNb3bHarmonic : public Pair {
public:
PairNb3bHarmonic(class LAMMPS *);
virtual ~PairNb3bHarmonic();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
double init_one(int, int);
void init_style();
protected:
struct Param {
double k_theta, theta0, cutoff;
double cut,cutsq;
int ielement,jelement,kelement;
};
double cutmax; // max cutoff for all elements
int nelements; // # of unique elements
char **elements; // names of unique elements
int ***elem2param; // mapping from element triplets to parameters
int *map; // mapping from atom types to elements
int nparams; // # of stored parameter sets
int maxparam; // max # of parameter sets
Param *params; // parameter set for an I-J-K interaction
void allocate();
void read_file(char *);
void setup_params();
void twobody(Param *, double, double &, int, double &);
void threebody(Param *, Param *, Param *, double, double, double *, double *,
double *, double *, int, 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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style nb3b/harmonic requires atom IDs
This is a requirement to use this potential.
E: Pair style nb3b/harmonic requires newton pair on
See the newton command. This is a restriction to use this potential.
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: Cannot open nb3b/harmonic potential file %s
The specified potential file cannot be opened. Check that the path
and name are correct.
E: Incorrect format in nb3b/harmonic potential file
Incorrect number of words per line in the potential file.
E: Illegal nb3b/harmonic parameter
One or more of the coefficients defined in the potential file is
invalid.
E: Potential file has duplicate entry
The potential file has more than one entry for the same element.
E: Potential file is missing an entry
The potential file does not have a needed entry.
*/

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