compute_centro_atom.h
16a2afc64205lammm-master

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.
			------------------------------------------------------------------------- */

			#ifdef COMPUTE_CLASS

			ComputeStyle(centro/atom,ComputeCentroAtom)

			#else

			#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,nnn;
			double *distsq;
			int *nearest;
			class NeighList *list;
			double *centro;

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

			}

			#endif
			#endif