fix_msd.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 FIX_MSD_H
	#define FIX_MSD_H

	#include "stdio.h"
	#include "fix.h"

	namespace LAMMPS_NS {

	class FixMSD : public Fix {
	public:
	FixMSD(class LAMMPS , int, char *);
	~FixMSD();
	int setmask();
	void init();
	void setup();
	void end_of_step();

	int memory_usage();
	void grow_arrays(int);
	void copy_arrays(int, int);
	int pack_exchange(int, double *);
	int unpack_exchange(int, double *);
	int pack_restart(int, double *);
	void unpack_restart(int, int);
	int size_restart(int);
	int maxsize_restart();

	private:
	int me,first;
	FILE *fp;
	int nmsd; // # of atoms in group
	double **xoriginal; // original coords of atoms
	};

	}

	#endif