fix_heat.h
ef9e70054573lammm-master

fix_heat.h
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			/* ----------------------------------------------------------------------
			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(heat,FixHeat)

			#else

			#ifndef LMP_FIX_HEAT_H
			#define LMP_FIX_HEAT_H

			#include "fix.h"

			namespace LAMMPS_NS {

			class FixHeat : public Fix {
			public:
			FixHeat(class LAMMPS , int, char *);
			~FixHeat();
			int setmask();
			void init();
			void end_of_step();
			double compute_scalar();

			private:
			int iregion;
			double heat_input;
			double masstotal;
			double scale;
			char *idregion;
			};

			}

			#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: Region ID for fix heat does not exist

			Self-explanatory.

			E: Fix heat group has no atoms

			Self-explanatory.

			E: Fix heat kinetic energy went negative

			This will cause the velocity rescaling about to be performed by fix
			heat to be invalid.

			*/