compute_temp_rotate.h
775e8f3cc8f5lammm-master-deprecated

compute_temp_rotate.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 COMPUTE_CLASS

			ComputeStyle(temp/rotate,ComputeTempRotate)

			#else

			#ifndef LMP_COMPUTE_TEMP_ROTATE_H
			#define LMP_COMPUTE_TEMP_ROTATE_H

			#include "compute.h"

			namespace LAMMPS_NS {

			class ComputeTempRotate : public Compute {
			public:
			ComputeTempRotate(class LAMMPS , int, char *);
			~ComputeTempRotate();
			void init();
			void setup();
			double compute_scalar();
			void compute_vector();

			void remove_bias(int, double *);
			void remove_bias_thr(int, double , double );
			void remove_bias_all();
			void restore_bias(int, double *);
			void restore_bias_all();
			void restore_bias_thr(int, double , double );

			double memory_usage();

			private:
			int fix_dof;
			double tfactor,masstotal;
			double **vbiasall; // stored velocity bias for all atoms
			int maxbias; // size of vbiasall array

			void dof_compute(); //without virtual

			};

			}

			#endif
			#endif