master

compute_temp_sphere.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.
			------------------------------------------------------------------------- */

			#ifndef COMPUTE_TEMP_SPHERE_H
			#define COMPUTE_TEMP_SPHERE_H

			#include "compute.h"

			namespace LAMMPS_NS {

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

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

			private:
			int fix_dof;
			double tfactor;
			double *inertia;
			char *id_bias;
			Compute *tbias; // ptr to additional bias compute

			void dof_compute();
			};

			}

			#endif