compute_msd_molecule.h
fe17fe1eb6adlammm-master

compute_msd_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(msd/molecule,ComputeMSDMolecule)

			#else

			#ifndef LMP_COMPUTE_MSD_MOLECULE_H
			#define LMP_COMPUTE_MSD_MOLECULE_H

			#include "compute.h"

			namespace LAMMPS_NS {

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

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

			double massproc,masstotal;
			double com,comall,**cominit;
			double **msd;
			};

			}

			#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: Compute msd/molecule requires molecular atom style

			Self-explanatory.

			E: Molecule count changed in compute msd/molecule

			Number of molecules must remain constant over time.

			*/