compute_atom_molecule.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(atom/molecule,ComputeAtomMolecule)

	#else

	#ifndef LMP_COMPUTE_ATOM_MOLECULE_H
	#define LMP_COMPUTE_ATOM_MOLECULE_H

	#include "compute.h"

	namespace LAMMPS_NS {

	class ComputeAtomMolecule : public Compute {
	public:
	ComputeAtomMolecule(class LAMMPS , int, char *);
	~ComputeAtomMolecule();
	void init();
	void compute_vector();
	void compute_array();
	double memory_usage();

	private:
	int nvalues,nmolecules;
	int idlo,idhi;

	int which,argindex,flavor,value2index;
	char **ids;

	int nstride,maxatom;
	double *vone;
	double **aone;
	double *scratch;
	double *peratom;

	void compute_one(int);
	};

	}

	#endif
	#endif