fix_eos_cv.h
b2d417f5d722lammm-master-deprecated

fix_eos_cv.h
View Options

			/* ----------------------------------------------------------------------
			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(eos/cv,FixEOScv)

			#else

			#ifndef LMP_FIX_EOS_CV_H
			#define LMP_FIX_EOS_CV_H

			#include "fix.h"

			namespace LAMMPS_NS {

			class FixEOScv : public Fix {
			public:
			FixEOScv(class LAMMPS , int, char *);
			virtual ~FixEOScv() {}
			int setmask();
			virtual void init();
			virtual void post_integrate();
			virtual void end_of_step();

			protected:
			double cvEOS;
			};

			}

			#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: EOS cv must be > 0.0

			The constant volume heat capacity must be larger than zero.

			E: Internal temperature < zero

			Self-explanatory. EOS may not be valid under current simulation conditions.

			*/