pair_tri_lj.h
No OneTemporary
Actions

Subscribers

None

File Metadata

	/* ----------------------------------------------------------------------
	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 **);
	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