fix_nvt.h
2041f82bc4bcefficient_neuronet

fix_nvt.h
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			/* ----------------------------------------------------------------------
			LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
			www.cs.sandia.gov/~sjplimp/lammps.html
			Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories

			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 FIX_NVT_H
			#define FIX_NVT_H

			#include "fix.h"
			class Temperature;

			class FixNVT : public Fix {
			public:
			FixNVT(int, char **);
			~FixNVT() {}
			int setmask();
			void init();
			void setup();
			void initial_integrate();
			void final_integrate();
			void initial_integrate_respa(int,int);
			void final_integrate_respa(int);
			void write_restart(FILE *);
			void restart(char *);
			int modify_param(int, char **);
			void reset_target(double);
			int thermo_fields(int, int , char *);
			int thermo_compute(double *);

			private:
			double t_start,t_stop;
			double t_current,t_target;
			double t_freq,drag,drag_factor;
			double f_eta,eta_dot,eta,factor;
			double dtv,dtf,dthalf;
			Temperature *temperature;

			int nlevels_respa;
			double *step_respa;
			};

			#endif