fix_smd.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(smd,FixSMD)

	#else

	#ifndef LMP_FIX_SMD_H
	#define LMP_FIX_SMD_H

	#include "fix.h"

	namespace LAMMPS_NS {

	class FixSMD : public Fix {
	public:
	FixSMD(class LAMMPS , int, char *);
	int setmask();
	void init();
	void setup(int);
	void post_force(int);
	void post_force_respa(int, int, int);
	double compute_vector(int);

	void write_restart(FILE *);
	void restart(char *);

	private:
	double xc,yc,zc,xn,yn,zn,r0;
	double k_smd,f_smd,v_smd;
	int xflag,yflag,zflag;
	int styleflag;
	double r_old,r_now,pmf;

	int igroup2,group2bit;
	double masstotal,masstotal2;
	int ilevel_respa;
	double ftotal[3],ftotal_all[7];
	int force_flag;

	void smd_tether();
	void smd_couple();
	};

	}

	#endif
	#endif