fix_gle.h
86d4432ff882lammm-devel

fix_gle.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 FIX_CLASS

			FixStyle(gle,FixGLE)

			#else

			#ifndef LMP_FIX_GLE_H
			#define LMP_FIX_GLE_H

			#include "fix.h"

			namespace LAMMPS_NS {

			class FixGLE : public Fix {
			public:
			FixGLE(class LAMMPS , int, char *);
			virtual ~FixGLE();
			int setmask();
			void init();
			void setup(int);
			void gle_integrate();
			void initial_integrate_respa(int vflag, int ilevel, int iloop);
			void final_integrate_respa(int ilevel, int iloop);
			void initial_integrate(int vflag);
			void final_integrate();
			double compute_scalar();
			virtual void extract(const char , int &);

			protected:
			int ns;
			double A, C, S, T;
			double gle_tmp, gle_rnd; int gle_buff;
			double temp, tau, dtv, dtf;
			int dogle;
			int dorattle;
			class RanMars *random;
			double *sqrt_m;
			double *step_respa;
			double energy;
			int nlevels_respa;

			double **vaux;
			};

			}

			#endif
			#endif