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Tue, Oct 8, 17:21

lattice.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.
------------------------------------------------------------------------- */
#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.
*/

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