compute_temp_asphere.h
fb16c0eb301blammm-master

compute_temp_asphere.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 COMPUTE_CLASS

			ComputeStyle(temp/asphere,ComputeTempAsphere)

			#else

			#ifndef LMP_COMPUTE_TEMP_ASPHERE_H
			#define LMP_COMPUTE_TEMP_ASPHERE_H

			#include "compute.h"

			namespace LAMMPS_NS {

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

			void remove_bias(int, double *);
			void restore_bias(int, double *);

			private:
			int fix_dof,mode;
			double tfactor;
			char *id_bias;
			class Compute *tbias; // ptr to additional bias compute
			class AtomVecEllipsoid *avec;

			void dof_compute();
			};

			}

			#endif
			#endif