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displace_atoms.h
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Sat, Jun 1, 01:39

displace_atoms.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 COMMAND_CLASS
CommandStyle(displace_atoms,DisplaceAtoms)
#else
#ifndef LMP_DISPLACE_ATOMS_H
#define LMP_DISPLACE_ATOMS_H
#include "pointers.h"
namespace LAMMPS_NS {
class DisplaceAtoms : protected Pointers {
public:
DisplaceAtoms(class LAMMPS *);
~DisplaceAtoms();
void command(int, char **);
private:
int igroup,groupbit;
int scaleflag;
double *mvec;
void move(int, char *, double);
void options(int, char **);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Displace_atoms command before simulation box is defined
The displace_atoms command cannot be used before a read_data,
read_restart, or create_box command.
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: Cannot displace_atoms after reading restart file with per-atom info
This is because the restart file info cannot be migrated with the
atoms. You can get around this by performing a 0-timestep run which
will assign the restart file info to actual atoms.
E: Could not find displace_atoms group ID
Group ID used in the displace_atoms command does not exist.
E: Invalid displace_atoms rotate axis for 2d
Axis must be in z direction.
E: Zero length rotation vector with displace_atoms
Self-explanatory.
W: Lost atoms via displace_atoms: original %ld current %ld
The command options you have used caused atoms to be lost.
E: Variable name for displace_atoms does not exist
Self-explanatory.
E: Variable for displace_atoms is invalid style
It must be an equal-style or atom-style variable.
*/

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