fix_nve_limit.h
f7077d96726elammm-devel

fix_nve_limit.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/limit,FixNVELimit)

			#else

			#ifndef LMP_FIX_NVE_LIMIT_H
			#define LMP_FIX_NVE_LIMIT_H

			#include "fix.h"

			namespace LAMMPS_NS {

			class FixNVELimit : public Fix {
			public:
			FixNVELimit(class LAMMPS , int, char *);
			int setmask();
			void init();
			void initial_integrate(int);
			void final_integrate();
			void initial_integrate_respa(int, int, int);
			void final_integrate_respa(int, int);
			void reset_dt();
			double compute_scalar();

			private:
			double dtv,dtf;
			double *step_respa;
			int ncount;
			double xlimit,vlimitsq;
			};

			}

			#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.

			W: Should not use fix nve/limit with fix shake or fix rattle

			This will lead to invalid constraint forces in the SHAKE/RATTLE
			computation.

			*/