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lammps/src/ASPHERE/pair_tri_lj.h
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pair_tri_lj.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(tri/lj,PairTriLJ)
#else
#ifndef LMP_PAIR_TRI_LJ_H
#define LMP_PAIR_TRI_LJ_H
#include "pair.h"
namespace LAMMPS_NS {
class PairTriLJ : public Pair {
public:
PairTriLJ(class LAMMPS *);
virtual ~PairTriLJ();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
virtual void init_style();
double init_one(int, int);
protected:
double cut_global;
double **cut;
double **epsilon,**sigma;
double **lj1,**lj2,**lj3,**lj4;
class AtomVecTri *avec;
struct Discrete {
double dx,dy,dz;
double sigma;
};
Discrete *discrete; // list of all discretes for all lines
int ndiscrete; // number of discretes in list
int dmax; // allocated size of discrete list
int *dnum; // number of discretes per line, 0 if uninit
int *dfirst; // index of first discrete per each line
int nmax; // allocated size of dnum,dfirst vectors
void allocate();
void discretize(int, double, double *, 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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair tri/lj requires atom style tri
Self-explanatory.
*/
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