fix_nve_asphere.h
f5a9a0b3a196lammm-master-deprecated

fix_nve_asphere.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 FIX_CLASS

			FixStyle(nve/asphere,FixNVEAsphere)

			#else

			#ifndef LMP_FIX_NVE_ASPHERE_H
			#define LMP_FIX_NVE_ASPHERE_H

			#include "fix_nve.h"

			namespace LAMMPS_NS {

			class FixNVEAsphere : public FixNVE {
			public:
			FixNVEAsphere(class LAMMPS , int, char *);
			void init();
			void initial_integrate(int);
			void final_integrate();

			private:
			double dtq;
			class AtomVecEllipsoid *avec;
			};

			}
			#endif
			#endif

			/* ERROR/WARNING messages:

			E: Compute nve/asphere requires atom style ellipsoid

			Self-explanatory.

			E: Fix nve/asphere requires extended particles

			This fix can only be used for particles with a shape setting.

			*/