compute_snav_atom.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 COMPUTE_CLASS

	ComputeStyle(snav/atom,ComputeSNAVAtom)

	#else

	#ifndef LMP_COMPUTE_SNAV_ATOM_H
	#define LMP_COMPUTE_SNAV_ATOM_H

	#include "compute.h"

	namespace LAMMPS_NS {

	class ComputeSNAVAtom : public Compute {
	public:
	ComputeSNAVAtom(class LAMMPS , int, char *);
	~ComputeSNAVAtom();
	void init();
	void init_list(int, class NeighList *);
	void compute_peratom();
	int pack_reverse_comm(int, int, double *);
	void unpack_reverse_comm(int, int , double );
	double memory_usage();

	private:
	int nmax, njmax, diagonalstyle;
	int ncoeff,nvirial;
	double **cutsq;
	class NeighList *list;
	double **snav;
	double rcutfac;
	double *radelem;
	double *wjelem;

	class SNA** snaptr;

	};

	}

	#endif
	#endif