compute_temp_uef.h
e93f8f888975lammm-devel

compute_temp_uef.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.

			Contributing author: David Nicholson (MIT)
			------------------------------------------------------------------------- */

			#ifdef COMPUTE_CLASS

			ComputeStyle(temp/uef,ComputeTempUef)

			#else

			#ifndef LMP_COMPUTE_TEMP_UEF_H
			#define LMP_COMPUTE_TEMP_UEF_H

			#include "compute_temp.h"

			namespace LAMMPS_NS {

			class ComputeTempUef : public ComputeTemp {
			public:
			ComputeTempUef(class LAMMPS , int, char *);
			virtual ~ComputeTempUef(){}
			virtual void init();
			virtual void compute_vector();
			void yes_rot();
			void no_rot();


			protected:
			bool rot_flag;
			void virial_rot(double*,const double[3][3]);
			int ifix_uef;
			};


			}

			#endif
			#endif

			/* ERROR/WARNING messages:

			This class inherits most of the warnings from ComputePressure. The
			only addition is:

			E: Can't use compute temp/uef without defining a fix nvt/npt/uef

			Self-explanatory.

			*/