compute_msd.h
79922fb24136lammm-master-deprecated

compute_msd.h
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			/* -- c++ -- ----------------------------------------------------------
			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(msd,ComputeMSD)

			#else

			#ifndef LMP_COMPUTE_MSD_H
			#define LMP_COMPUTE_MSD_H

			#include "compute.h"

			namespace LAMMPS_NS {

			class ComputeMSD : public Compute {
			public:
			ComputeMSD(class LAMMPS , int, char *);
			virtual ~ComputeMSD();
			void init();
			virtual void compute_vector();
			void set_arrays(int);

			protected:
			int comflag; // comflag = 1 if reference moves with center of mass
			int avflag; // avflag = 1 if using average position as reference
			int naverage; // number of samples for average position
			bigint nmsd;
			double masstotal;
			char *id_fix;
			class FixStore *fix;
			};

			}

			#endif
			#endif

			/* ERROR/WARNING messages:

			E: Illegal ... command

			Self-explanatory. Check the input script syntax and compare to the
			documentation for the command. You can use -echo screen as a
			command-line option when running LAMMPS to see the offending line.

			E: Could not find compute msd fix ID

			Self-explanatory.

			*/