Page MenuHomec4science
Files F76791429

lattice.h
No OneTemporary
Actions

File Metadata

Created
Sat, Aug 10, 10:22

lattice.h
View Options

/* ----------------------------------------------------------------------
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 LATTICE_H
#define LATTICE_H
#include "pointers.h"
namespace LAMMPS_NS {
class Lattice : protected Pointers {
public:
int style; // enum list of NONE,SC,FCC,etc
double xlattice,ylattice,zlattice; // lattice scale factors in 3 dims
int nbasis; // # of atoms in basis of 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 a1[3],a2[3],a3[3]; // vectors that bound unit cell
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 colinear();
void setup_transform();
void add_basis(double, double, double);
double dot(double *, double *);
void cross(double *, double *, double *);
};
}
#endif

Event Timeline

c4science · Help