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displace_box.h
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Mon, Jun 10, 06:21

displace_box.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 COMMAND_CLASS
CommandStyle(displace_box,DisplaceBox)
#else
#ifndef LMP_DISPLACE_BOX_H
#define LMP_DISPLACE_BOX_H
#include "pointers.h"
namespace LAMMPS_NS {
class DisplaceBox : protected Pointers {
public:
DisplaceBox(class LAMMPS *);
void command(int, char **);
private:
int remapflag,scaleflag;
struct Set {
int style,substyle;
double flo,fhi,ftilt;
double dlo,dhi,dtilt;
double scale;
double lo_start,hi_start;
double lo_stop,hi_stop;
double tilt_start,tilt_stop;
double vol_start;
int fixed,dynamic1,dynamic2;
};
Set *set;
void options(int, char **);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Displace_box command before simulation box is defined
Self-explanatory.
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_box 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_box group ID
Group ID used in the displace_box command does not exist.
E: Displace_box tilt factors require triclinic box
Cannot use tilt factors unless the simulation box is
non-orthogonal.
E: Cannot displace_box on a non-periodic boundary
Self-explanatory.
E: Use of displace_box with undefined lattice
Must use lattice command with displace_box command if units option is
set to lattice.
E: Fix deform volume setting is invalid
Cannot use volume style unless other dimensions are being controlled.
E: Induced tilt by displace_box is too large
The final tilt value must be between -1/2 and 1/2 of the perpendicular
box length.
E: Lost atoms via displace_box: original %ld current %ld
UNDOCUMENTED
*/

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