compute_msd_molecule.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/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;
	tagint 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.

	*/