fix_smd.h
4f65214374a5lammm-devel

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