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

	#ifndef FIX_TMD_H
	#define 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();
	void initial_integrate_respa(int,int);

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

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

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

	}

	#endif