77 lines
2.0 KiB
C++
77 lines
2.0 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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FixStyle(move,FixMove)
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#else
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#ifndef LMP_FIX_MOVE_H
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#define LMP_FIX_MOVE_H
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#include "stdio.h"
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixMove : public Fix {
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public:
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FixMove(class LAMMPS *, int, char **);
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~FixMove();
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int setmask();
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void init();
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void initial_integrate(int);
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void final_integrate();
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void initial_integrate_respa(int, int, int);
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void final_integrate_respa(int, int);
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double memory_usage();
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void write_restart(FILE *);
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void restart(char *);
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void grow_arrays(int);
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void copy_arrays(int, int);
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void set_arrays(int);
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int pack_exchange(int, double *);
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int unpack_exchange(int, double *);
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int pack_restart(int, double *);
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void unpack_restart(int, int);
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int maxsize_restart();
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int size_restart(int);
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void reset_dt();
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private:
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char *xvarstr,*yvarstr,*zvarstr,*vxvarstr,*vyvarstr,*vzvarstr;
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int mstyle;
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int vxflag,vyflag,vzflag,axflag,ayflag,azflag;
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double vx,vy,vz,ax,ay,az;
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double period,omega_rotate;
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double point[3],axis[3],runit[3];
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double dt,dtv,dtf;
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int xvar,yvar,zvar,vxvar,vyvar,vzvar;
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int xvarstyle,yvarstyle,zvarstyle,vxvarstyle,vyvarstyle,vzvarstyle;
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int omega_flag,nlevels_respa;
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int time_origin;
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double **xoriginal; // original coords of atoms
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int displaceflag,velocityflag;
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int maxatom;
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double **displace,**velocity;
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};
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}
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#endif
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#endif
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