			/* ----------------------------------------------------------------------
			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_DOMAIN_H
			#define LMP_DOMAIN_H

			#include "math.h"
			#include "pointers.h"

			namespace LAMMPS_NS {

			class Domain : protected Pointers {
			public:
			int box_exist; // 0 = not yet created, 1 = exists
			int dimension; // 2 = 2d, 3 = 3d
			int nonperiodic; // 0 = periodic in all 3 dims
			// 1 = periodic or fixed in all 6
			// 2 = shrink-wrap in any of 6
			int xperiodic,yperiodic,zperiodic; // 0 = non-periodic, 1 = periodic
			int periodicity[3]; // xyz periodicity as array

			int boundary[3][2]; // settings for 6 boundaries
			// 0 = periodic
			// 1 = fixed non-periodic
			// 2 = shrink-wrap non-periodic
			// 3 = shrink-wrap non-per w/ min

			int triclinic; // 0 = orthog box, 1 = triclinic
			int tiltsmall; // 1 if limit tilt, else 0

			// orthogonal box
			double xprd,yprd,zprd; // global box dimensions
			double xprd_half,yprd_half,zprd_half; // half dimensions
			double prd[3]; // array form of dimensions
			double prd_half[3]; // array form of half dimensions

			// triclinic box
			// xprd,xprd_half,prd,prd_half =
			// same as if untilted
			double prd_lamda[3]; // lamda box = (1,1,1)
			double prd_half_lamda[3]; // lamda half box = (0.5,0.5,0.5)

			double boxlo[3],boxhi[3]; // orthogonal box global bounds

			// triclinic box
			// boxlo/hi = same as if untilted
			double boxlo_lamda[3],boxhi_lamda[3]; // lamda box = (0,1)
			double boxlo_bound[3],boxhi_bound[3]; // bounding box of tilted domain
			double corners[8][3]; // 8 corner points

			// orthogonal box & triclinic box
			double minxlo,minxhi; // minimum size of global box
			double minylo,minyhi; // when shrink-wrapping
			double minzlo,minzhi; // tri only possible for non-skew dims

			// orthogonal box
			double sublo[3],subhi[3]; // sub-box bounds on this proc

			// triclinic box
			// sublo/hi = undefined
			double sublo_lamda[3],subhi_lamda[3]; // bounds of subbox in lamda

			// triclinic box
			double xy,xz,yz; // 3 tilt factors
			double h[6],h_inv[6]; // shape matrix in Voigt notation
			double h_rate[6],h_ratelo[3]; // rate of box size/shape change

			int box_change; // 1 if box bounds ever change, 0 if fixed
			int deform_flag; // 1 if fix deform exist, else 0
			int deform_vremap; // 1 if fix deform remaps v, else 0
			int deform_groupbit; // atom group to perform v remap for

			class Lattice *lattice; // user-defined lattice

			int nregion; // # of defined Regions
			int maxregion; // max # list can hold
			class Region **regions; // list of defined Regions

			Domain(class LAMMPS *);
			virtual ~Domain();
			virtual void init();
			void set_initial_box();
			virtual void set_global_box();
			virtual void set_lamda_box();
			virtual void set_local_box();
			virtual void reset_box();
			virtual void pbc();
			void box_too_small_check();
			void minimum_image(double &, double &, double &);
			void minimum_image(double *);
			int closest_image(int, int);
			void closest_image(const double * const, const double * const,
			double * const);
			void remap(double *, tagint &);
			void remap(double *);
			void remap_near(double , double );
			void unmap(double *, tagint);
			void unmap(double , tagint, double );
			void image_flip(int, int, int);
			void set_lattice(int, char **);
			void add_region(int, char **);
			void delete_region(int, char **);
			int find_region(char *);
			void set_boundary(int, char **, int);
			void set_box(int, char **);
			void print_box(const char *);
			void boundary_string(char *);

			virtual void lamda2x(int);
			virtual void x2lamda(int);
			virtual void lamda2x(double , double );
			virtual void x2lamda(double , double );
			void x2lamda(double , double , double , double );
			void bbox(double , double , double , double );
			void box_corners();

			// minimum image convention check
			// return 1 if any distance > 1/2 of box size
			// inline since called from neighbor build inner loop

			inline int minimum_image_check(double dx, double dy, double dz) {
			if (xperiodic && fabs(dx) > xprd_half) return 1;
			if (yperiodic && fabs(dy) > yprd_half) return 1;
			if (zperiodic && fabs(dz) > zprd_half) return 1;
			return 0;
			}

			protected:
			double small[3]; // fractions of box lengths
			};

			}

			#endif

			/* ERROR/WARNING messages:

			E: Box bounds are invalid

			The box boundaries specified in the read_data file are invalid. The
			lo value must be less than the hi value for all 3 dimensions.

			E: Cannot skew triclinic box in z for 2d simulation

			Self-explanatory.

			E: Triclinic box skew is too large

			The displacement in a skewed direction must be less than half the box
			length in that dimension. E.g. the xy tilt must be between -half and
			+half of the x box length. This constraint can be relaxed by increasing
			the value of DELTATILT defined in domain.cpp.

			E: Illegal simulation box

			The lower bound of the simulation box is greater than the upper bound.

			E: Bond atom missing in box size check

			The 2nd atoms needed to compute a particular bond is missing on this
			processor. Typically this is because the pairwise cutoff is set too
			short or the bond has blown apart and an atom is too far away.

			E: Bond/angle/dihedral extent > half of periodic box length

			This is a restriction because LAMMPS can be confused about which image
			of an atom in the bonded interaction is the correct one to use.
			"Extent" in this context means the maximum end-to-end length of the
			bond/angle/dihedral. LAMMPS computes this by taking the maximum bond
			length, multiplying by the number of bonds in the interaction (e.g. 3
			for a dihedral) and adding a small amount of stretch.

			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: Reuse of region ID

			A region ID cannot be used twice.

			E: Invalid region style

			The choice of region style is unknown.

			E: Delete region ID does not exist

			Self-explanatory.

			E: Both sides of boundary must be periodic

			Cannot specify a boundary as periodic only on the lo or hi side. Must
			be periodic on both sides.

			*/

lammps/src/domain.h
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