pair_tri_lj.h
fb16c0eb301blammm-master

pair_tri_lj.h
View Options

			/* ----------------------------------------------------------------------
			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