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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