fix_nh_asphere_omp.h
01311d340adclammm-master

fix_nh_asphere_omp.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.
			------------------------------------------------------------------------- */

			#ifndef LMP_FIX_NH_ASPHERE_OMP_H
			#define LMP_FIX_NH_ASPHERE_OMP_H

			#include "fix_nh_omp.h"

			namespace LAMMPS_NS {

			class FixNHAsphereOMP : public FixNHOMP {
			public:
			FixNHAsphereOMP(class LAMMPS , int, char *);
			virtual ~FixNHAsphereOMP() {}
			virtual void init();

			protected:
			double dtq;
			class AtomVecEllipsoid *avec;

			virtual void nve_v();
			virtual void nve_x();
			virtual void nh_v_temp();
			};

			}

			#endif

			/* ERROR/WARNING messages:

			E: Compute nvt/nph/npt asphere requires atom style ellipsoid

			Self-explanatory.

			E: Fix nvt/nph/npt asphere requires extended particles

			The shape setting for a particle in the fix group has shape = 0.0,
			which means it is a point particle.

			*/