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lammps/src/domain.h
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/* ----------------------------------------------------------------------
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 "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
// 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();
virtual void remap(double *, int &);
virtual void remap(double *);
virtual void remap_near(double *, double *);
virtual void unmap(double *, int);
virtual void unmap(double *, int, double *);
virtual int minimum_image_check(double, double, double);
virtual void minimum_image(double &, double &, double &);
virtual void minimum_image(double *);
virtual void closest_image(double *, double *, double *);
void set_lattice(int, char **);
void add_region(int, char **);
void delete_region(int, char **);
int find_region(char *);
void set_boundary(int, char **);
void print_box(const char *);
virtual void lamda2x(int);
virtual void x2lamda(int);
void lamda2x(double *, double *);
void x2lamda(double *, double *);
void bbox(double *, double *, double *, double *);
void box_corners();
};
}
#endif
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