/usr/include/liggghts/lattice.h

/* ----------------------------------------------------------------------
    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.
------------------------------------------------------------------------- */

#ifndef LMP_LATTICE_H
#define LMP_LATTICE_H

#include "pointers.h"

namespace LAMMPS_NS {

class Lattice : protected Pointers {
 public:
  int style;                           // NONE,SC,FCC,etc
  double xlattice,ylattice,zlattice;   // lattice scale factors in 3 dims
  double a1[3],a2[3],a3[3];            // edge vectors of unit cell
  int nbasis;                          // # of basis atoms in unit cell
  double **basis;                      // fractional coords of each basis atom
                                       // within unit cell (0 <= coord < 1)

  Lattice(class LAMMPS *, int, char **);
  ~Lattice();
  void lattice2box(double &, double &, double &);
  void box2lattice(double &, double &, double &);
  void bbox(int, double, double, double,
            double &, double &, double &, double &, double &, double &);

private:
  double scale;
  double origin[3];                    // lattice origin
  int orientx[3];                      // lattice orientation vecs
  int orienty[3];                      // orientx = what lattice dir lies
  int orientz[3];                      //           along x dim in box

  double primitive[3][3];              // lattice <-> box transform matrices
  double priminv[3][3];
  double rotaterow[3][3];
  double rotatecol[3][3];

  int orthogonal();
  int right_handed();
  int collinear();
  void setup_transform();
  void add_basis(double, double, double);
  double dot(double *, double *);
  void cross(double *, double *, double *);
};

}

#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: Lattice style incompatible with simulation dimension

2d simulation can use sq, sq2, or hex lattice.  3d simulation can use
sc, bcc, or fcc lattice.

E: Invalid option in lattice command for non-custom style

Certain lattice keywords are not supported unless the
lattice style is "custom".

E: No basis atoms in lattice

Basis atoms must be defined for lattice style user.

E: Lattice orient vectors are not orthogonal

The three specified lattice orientation vectors must be mutually
orthogonal.

E: Lattice orient vectors are not right-handed

The three specified lattice orientation vectors must create a
right-handed coordinate system such that a1 cross a2 = a3.

E: Lattice primitive vectors are collinear

The specified lattice primitive vectors do not for a unit cell with
non-zero volume.

E: Lattice settings are not compatible with 2d simulation

One or more of the specified lattice vectors has a non-zero z
component.

E: Lattice spacings are invalid

Each x,y,z spacing must be > 0.

E: Degenerate lattice primitive vectors

Invalid set of 3 lattice vectors for lattice command.

E: Zero-length lattice orient vector

Self-explanatory.

*/
libliggghts-dev 3.3.1+repack1-1ubuntu3 / usr / include / liggghts / lattice.h
