71 lines
2.5 KiB
C++
71 lines
2.5 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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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 LMP_LATTICE_H
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#define LMP_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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enum { NONE, SC, BCC, FCC, HCP, DIAMOND, SQ, SQ2, HEX, CUSTOM };
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int style; // 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]; // edge vectors of unit cell
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int nbasis; // # of basis atoms in 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() override;
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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, double &, double &, double &, double &, double &,
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double &);
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int is_general_triclinic();
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private:
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int triclinic_general; // 1 if general triclinic, else 0
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int oriented; // 1 if non-default orient xyz, else 0
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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 transformation 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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double a1_prime[3]; // a123 rotated to restricted triclinic orientation
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double a2_prime[3];
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double a3_prime[3];
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int orthogonal();
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int right_handed_orientation();
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int right_handed_primitive();
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int collinear();
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void setup_transform(double *, double *, double *);
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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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} // namespace LAMMPS_NS
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#endif
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