compute_temp_deform_eff.h
348c4eb7f30clammm-devel

compute_temp_deform_eff.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/deform/eff,ComputeTempDeformEff)

			#else

			#ifndef LMP_COMPUTE_TEMP_DEFORM_EFF_H
			#define LMP_COMPUTE_TEMP_DEFORM_EFF_H

			#include "compute.h"

			namespace LAMMPS_NS {

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

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

			protected:
			double tfactor;
			double vbias[3]; // stored velocity bias for one atom
			double **vbiasall; // stored velocity bias for all atoms
			int maxbias; // size of vbiasall array

			virtual void dof_compute();
			};

			}

			#endif
			#endif