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change_box.h
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Sun, Nov 10, 21:23

change_box.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(change_box,ChangeBox)
#else
#ifndef LMP_CHANGE_BOX_H
#define LMP_CHANGE_BOX_H
#include "pointers.h"
namespace LAMMPS_NS {
class ChangeBox : protected Pointers {
public:
ChangeBox(class LAMMPS *);
void command(int, char **);
private:
int scaleflag;
double scale[3];
struct Operation {
int style,flavor;
int dim,boundindex;
int vdim1,vdim2;
double flo,fhi,ftilt;
double dlo,dhi,dtilt;
double scale;
};
Operation *ops;
int nops;
double boxlo[3],h_inv[6];
void options(int, char **);
void save_box_state();
void volume_preserve(int, int, double);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Change_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 change_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 change_box group ID
Group ID used in the change_box command does not exist.
E: Cannot change_box in z dimension for 2d simulation
Self-explanatory.
E: Change_box volume used incorrectly
The "dim volume" option must be used immediately following one or two
settings for "dim1 ..." (and optionally "dim2 ...") and must be for a
different dimension, i.e. dim != dim1 and dim != dim2.
E: Cannot change_box in xz or yz for 2d simulation
Self-explanatory.
E: Cannot change box tilt factors for orthogonal box
Cannot use tilt factors unless the simulation box is non-orthogonal.
E: Cannot change box z boundary to nonperiodic for a 2d simulation
Self-explanatory.
E: Cannot change box to orthogonal when tilt is non-zero
Self-explanatory.
E: Cannot change box ortho/triclinic with dumps defined
This is because some dumps store the shape of the box. You need to
use undump to discard the dump, change the box, then redefine a new
dump.
E: Cannot change box ortho/triclinic with certain fixes defined
This is because those fixes store the shape of the box. You need to
use unfix to discard the fix, change the box, then redefine a new
fix.
W: Lost atoms via change_box: original %ld current %ld
The command options you have used caused atoms to be lost.
*/

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