fix_tmd.h
2c643b7dc5abmaster

fix_tmd.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 FIX_CLASS

			FixStyle(tmd,FixTMD)

			#else

			#ifndef LMP_FIX_TMD_H
			#define LMP_FIX_TMD_H

			#include "stdio.h"
			#include "fix.h"

			namespace LAMMPS_NS {

			class FixTMD : public Fix {
			public:
			FixTMD(class LAMMPS , int, char *);
			~FixTMD();
			int setmask();
			void init();
			void initial_integrate(int);
			void initial_integrate_respa(int, int, int);

			double memory_usage();
			void grow_arrays(int);
			void copy_arrays(int, int);
			int pack_exchange(int, double *);
			int unpack_exchange(int, double *);
			void reset_dt();

			private:
			int me;
			int nfileevery,previous_stat,compressed;
			FILE *fp;
			double rho_start,rho_stop,rho_old,masstotal;
			double dtv,dtf;
			double *step_respa;
			double work_lambda,work_analytical;
			double xf,xold;

			void readfile(char *);
			void open(char *);
			};

			}

			#endif
			#endif