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fix_move.h
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Sun, Jun 9, 14:14

fix_move.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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(move,FixMove)
#else
#ifndef LMP_FIX_MOVE_H
#define LMP_FIX_MOVE_H
#include "stdio.h"
#include "fix.h"
namespace LAMMPS_NS {
class FixMove : public Fix {
public:
FixMove(class LAMMPS *, int, char **);
~FixMove();
int setmask();
void init();
void initial_integrate(int);
void final_integrate();
void initial_integrate_respa(int, int, int);
void final_integrate_respa(int, int);
double memory_usage();
void write_restart(FILE *);
void restart(char *);
void grow_arrays(int);
void copy_arrays(int, int, int);
void set_arrays(int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
int pack_restart(int, double *);
void unpack_restart(int, int);
int maxsize_restart();
int size_restart(int);
void reset_dt();
private:
char *xvarstr,*yvarstr,*zvarstr,*vxvarstr,*vyvarstr,*vzvarstr;
int mstyle;
int vxflag,vyflag,vzflag,axflag,ayflag,azflag;
double vx,vy,vz,ax,ay,az;
double period,omega_rotate;
double point[3],axis[3],runit[3];
double dt,dtv,dtf;
int xvar,yvar,zvar,vxvar,vyvar,vzvar;
int xvarstyle,yvarstyle,zvarstyle,vxvarstyle,vyvarstyle,vzvarstyle;
int omega_flag,nlevels_respa;
int time_origin;
double **xoriginal; // original coords of atoms
int displaceflag,velocityflag;
int maxatom;
double **displace,**velocity;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Fix move cannot set linear z motion for 2d problem
Self-explanatory.
E: Fix move cannot set wiggle z motion for 2d problem
Self-explanatory.
E: Fix move cannot rotate aroung non z-axis for 2d problem
Self-explanatory.
E: Fix move cannot define z or vz variable for 2d problem
Self-explanatory.
W: Fix move does not update angular momentum
Atoms store this quantity, but fix move does not (yet) update it.
W: Fix move does not update quaternions
Atoms store this quantity, but fix move does not (yet) update it.
E: Zero length rotation vector with fix move
Self-explanatory.
E: Variable name for fix move does not exist
Self-explanatory.
E: Variable for fix move is invalid style
Only equal-style variables can be used.
E: Cannot add atoms to fix move variable
Atoms can not be added afterwards to this fix option.
E: Resetting timestep is not allowed with fix move
This is because fix move is moving atoms based on elapsed time.
U: Use of fix move with undefined lattice
Must use lattice command with fix move command if units option is
set to lattice.
*/

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