fix_msd.h
284c1f2d04aclammm-devel

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