/usr/include/liggghts/change

/* ----------------------------------------------------------------------
    This is the

    ██╗     ██╗ ██████╗  ██████╗  ██████╗ ██╗  ██╗████████╗███████╗
    ██║     ██║██╔════╝ ██╔════╝ ██╔════╝ ██║  ██║╚══██╔══╝██╔════╝
    ██║     ██║██║  ███╗██║  ███╗██║  ███╗███████║   ██║   ███████╗
    ██║     ██║██║   ██║██║   ██║██║   ██║██╔══██║   ██║   ╚════██║
    ███████╗██║╚██████╔╝╚██████╔╝╚██████╔╝██║  ██║   ██║   ███████║
    ╚══════╝╚═╝ ╚═════╝  ╚═════╝  ╚═════╝ ╚═╝  ╚═╝   ╚═╝   ╚══════╝®

    DEM simulation engine, released by
    DCS Computing Gmbh, Linz, Austria
    http://www.dcs-computing.com, office@dcs-computing.com

    LIGGGHTS® is part of CFDEM®project:
    http://www.liggghts.com | http://www.cfdem.com

    Core developer and main author:
    Christoph Kloss, christoph.kloss@dcs-computing.com

    LIGGGHTS® is open-source, distributed under the terms of the GNU Public
    License, version 2 or later. It is distributed in the hope that it will
    be useful, but WITHOUT ANY WARRANTY; without even the implied warranty
    of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. You should have
    received a copy of the GNU General Public License along with LIGGGHTS®.
    If not, see http://www.gnu.org/licenses . See also top-level README
    and LICENSE files.

    LIGGGHTS® and CFDEM® are registered trade marks of DCS Computing GmbH,
    the producer of the LIGGGHTS® software and the CFDEM®coupling software
    See http://www.cfdem.com/terms-trademark-policy for details.

-------------------------------------------------------------------------
    Contributing author and copyright for this file:
    This file is from LAMMPS
    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.
------------------------------------------------------------------------- */

#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.

U: Use of change_box with undefined lattice

Must use lattice command with displace_box command if units option is
set to lattice.

*/
libliggghts-dev 3.5.0+repack1-10 / usr / include / liggghts / change_box.h
