83 lines
2.2 KiB
C++
83 lines
2.2 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef PAIR_CLASS
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PairStyle(line/lj,PairLineLJ)
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#else
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#ifndef LMP_PAIR_LINE_LJ_H
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#define LMP_PAIR_LINE_LJ_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairLineLJ : public Pair {
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public:
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PairLineLJ(class LAMMPS *);
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virtual ~PairLineLJ();
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virtual void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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virtual void init_style();
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double init_one(int, int);
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protected:
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double cut_global;
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double *subsize;
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double **epsilon,**sigma,**cutsub,**cutsubsq;
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double **cut;
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double **lj1,**lj2,**lj3,**lj4; // for sphere/sphere interactions
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class AtomVecLine *avec;
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double *size; // per-type size of sub-particles to tile line segment
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struct Discrete {
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double dx,dy;
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};
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Discrete *discrete; // list of all discretes for all lines
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int ndiscrete; // number of discretes in list
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int dmax; // allocated size of discrete list
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int *dnum; // number of discretes per line, 0 if uninit
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int *dfirst; // index of first discrete per each line
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int nmax; // allocated size of dnum,dfirst vectors
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void allocate();
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void discretize(int, double);
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Incorrect args for pair coefficients
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Self-explanatory. Check the input script or data file.
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E: Pair line/lj requires atom style line
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Self-explanatory.
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*/
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