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lammps/src/USER-MISC/pair_agni.h
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pair_agni.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(agni,PairAGNI)
#else
#ifndef LMP_PAIR_AGNI_H
#define LMP_PAIR_AGNI_H
#include "pair.h"
namespace LAMMPS_NS {
class PairAGNI : public Pair {
public:
PairAGNI(class LAMMPS *);
virtual ~PairAGNI();
virtual void compute(int, int);
void settings(int, char **);
virtual void coeff(int, char **);
virtual double init_one(int, int);
virtual void init_style();
struct Param {
double cut,cutsq;
double *eta,**xU,*yU,*alpha;
double sigma,lambda,b;
int numeta,numtrain,ielement;
};
protected:
double cutmax; // max cutoff for all elements
int nelements; // # of unique atom type labels
char **elements; // names of unique elements
int *elem2param; // mapping from element pairs to parameters
int *map; // mapping from atom types to elements
int nparams; // # of stored parameter sets
Param *params; // parameter set for an I-J interaction
virtual void allocate();
void read_file(char *);
virtual void setup_params();
};
}
#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: Cannot open AGNI potential file %s
The specified AGNI potential file cannot be opened. Check that the path
and name are correct.
E: Incorrect format in AGNI potential file
The potential file is not compatible with the AGNI pair style
implementation in this LAMMPS version.
*/
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