compute_com_molecule.h
e27125f93e72master

compute_com_molecule.h
View Options

			/* ----------------------------------------------------------------------
			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(com/molecule,ComputeCOMMolecule)

			#else

			#ifndef LMP_COMPUTE_COM_MOLECULE_H
			#define LMP_COMPUTE_COM_MOLECULE_H

			#include "compute.h"

			namespace LAMMPS_NS {

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

			private:
			int nmolecules;
			int idlo,idhi;

			double massproc,masstotal;
			double com,comall;
			};

			}

			#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 com/molecule requires molecular atom style

			Self-explanatory.

			E: Molecule count changed in compute com/molecule

			Number of molecules must remain constant over time.

			*/