compute_centro_atom.h
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	/* ----------------------------------------------------------------------
	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.
	------------------------------------------------------------------------- */

	#ifndef COMPUTE_CENTRO_ATOM_H
	#define COMPUTE_CENTRO_ATOM_H

	#include "compute.h"

	namespace LAMMPS_NS {

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

	private:
	int nmax,maxneigh;
	double *distsq;
	int *nearest;
	double *centro;
	class NeighList *list;

	void select(int, int, double *);
	void select2(int, int, double , int );
	};

	}

	#endif