compute_erotate_asphere.h
79922fb24136lammm-master-deprecated

compute_erotate_asphere.h
View Options

			/* -- 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(erotate/asphere,ComputeERotateAsphere)

			#else

			#ifndef LMP_COMPUTE_EROTATE_ASPHERE_H
			#define LMP_COMPUTE_EROTATE_ASPHERE_H

			#include "compute.h"

			namespace LAMMPS_NS {

			class ComputeERotateAsphere : public Compute {
			public:
			ComputeERotateAsphere(class LAMMPS , int, char *);
			void init();
			double compute_scalar();

			private:
			double pfactor;
			class AtomVecEllipsoid *avec_ellipsoid;
			class AtomVecLine *avec_line;
			class AtomVecTri *avec_tri;
			};

			}

			#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 erotate/asphere requires atom style ellipsoid or line or tri

			Self-explanatory.

			E: Compute erotate/asphere requires extended particles

			This compute cannot be used with point paritlces.

			*/