61 lines
2.1 KiB
C++
61 lines
2.1 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifndef LATTICE_H
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#define LATTICE_H
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#include "pointers.h"
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namespace LAMMPS_NS {
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class Lattice : protected Pointers {
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public:
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int style; // enum list of NONE,SC,FCC,etc
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double xlattice,ylattice,zlattice; // lattice scale factors in 3 dims
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double a1[3],a2[3],a3[3]; // vectors that bound unit cell
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int nbasis; // # of atoms in basis of unit cell
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double **basis; // fractional coords of each basis atom
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// within unit cell (0 <= coord < 1)
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Lattice(class LAMMPS *, int, char **);
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~Lattice();
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void lattice2box(double &, double &, double &);
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void box2lattice(double &, double &, double &);
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void bbox(int, double, double, double,
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double &, double &, double &, double &, double &, double &);
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private:
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double scale;
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double origin[3]; // lattice origin
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int orientx[3]; // lattice orientation vecs
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int orienty[3]; // orientx = what lattice dir lies
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int orientz[3]; // along x dim in box
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double primitive[3][3]; // lattice <-> box transform matrices
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double priminv[3][3];
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double rotaterow[3][3];
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double rotatecol[3][3];
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int orthogonal();
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int right_handed();
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int collinear();
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void setup_transform();
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void add_basis(double, double, double);
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double dot(double *, double *);
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void cross(double *, double *, double *);
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};
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}
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#endif
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