forked from lijiext/lammps
117 lines
3.5 KiB
C++
117 lines
3.5 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 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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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();
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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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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Lattice style incompatible with simulation dimension
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2d simulation can use sq, sq2, or hex lattice. 3d simulation can use
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sc, bcc, or fcc lattice.
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E: Invalid option in lattice command for non-custom style
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Certain lattice keywords are not supported unless the
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lattice style is "custom".
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E: No basis atoms in lattice
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Basis atoms must be defined for lattice style user.
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E: Lattice orient vectors are not orthogonal
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The three specified lattice orientation vectors must be mutually
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orthogonal.
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E: Lattice orient vectors are not right-handed
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The three specified lattice orientation vectors must create a
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right-handed coordinate system such that a1 cross a2 = a3.
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E: Lattice primitive vectors are collinear
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The specified lattice primitive vectors do not for a unit cell with
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non-zero volume.
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E: Lattice settings are not compatible with 2d simulation
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One or more of the specified lattice vectors has a non-zero z
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component.
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E: Lattice spacings are invalid
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Each x,y,z spacing must be > 0.
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E: Degenerate lattice primitive vectors
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Invalid set of 3 lattice vectors for lattice command.
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E: Zero-length lattice orient vector
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Self-explanatory.
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*/
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