121 lines
4.9 KiB
C++
121 lines
4.9 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_DOMAIN_H
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#define LMP_DOMAIN_H
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#include "pointers.h"
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namespace LAMMPS_NS {
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class Domain : protected Pointers {
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public:
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int box_exist; // 0 = not yet created, 1 = exists
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int dimension; // 2 = 2d, 3 = 3d
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int nonperiodic; // 0 = periodic in all 3 dims
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// 1 = periodic or fixed in all 6
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// 2 = shrink-wrap in any of 6
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int xperiodic,yperiodic,zperiodic; // 0 = non-periodic, 1 = periodic
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int periodicity[3]; // xyz periodicity as array
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int boundary[3][2]; // settings for 6 boundaries
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// 0 = periodic
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// 1 = fixed non-periodic
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// 2 = shrink-wrap non-periodic
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// 3 = shrink-wrap non-per w/ min
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int triclinic; // 0 = orthog box, 1 = triclinic
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// orthogonal box
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double xprd,yprd,zprd; // global box dimensions
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double xprd_half,yprd_half,zprd_half; // half dimensions
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double prd[3]; // array form of dimensions
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double prd_half[3]; // array form of half dimensions
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// triclinic box
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// xprd,xprd_half,prd,prd_half =
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// same as if untilted
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double prd_lamda[3]; // lamda box = (1,1,1)
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double prd_half_lamda[3]; // lamda half box = (0.5,0.5,0.5)
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double boxlo[3],boxhi[3]; // orthogonal box global bounds
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// triclinic box
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// boxlo/hi = same as if untilted
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double boxlo_lamda[3],boxhi_lamda[3]; // lamda box = (0,1)
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double boxlo_bound[3],boxhi_bound[3]; // bounding box of tilted domain
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double corners[8][3]; // 8 corner points
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// orthogonal box & triclinic box
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double minxlo,minxhi; // minimum size of global box
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double minylo,minyhi; // when shrink-wrapping
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double minzlo,minzhi; // tri only possible for non-skew dims
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// orthogonal box
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double sublo[3],subhi[3]; // sub-box bounds on this proc
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// triclinic box
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// sublo/hi = undefined
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double sublo_lamda[3],subhi_lamda[3]; // bounds of subbox in lamda
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// triclinic box
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double xy,xz,yz; // 3 tilt factors
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double h[6],h_inv[6]; // shape matrix in Voigt notation
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double h_rate[6],h_ratelo[3]; // rate of box size/shape change
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int box_change; // 1 if box bounds ever change, 0 if fixed
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int deform_flag; // 1 if fix deform exist, else 0
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int deform_vremap; // 1 if fix deform remaps v, else 0
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int deform_groupbit; // atom group to perform v remap for
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class Lattice *lattice; // user-defined lattice
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int nregion; // # of defined Regions
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int maxregion; // max # list can hold
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class Region **regions; // list of defined Regions
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Domain(class LAMMPS *);
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~Domain();
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void init();
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void set_initial_box();
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void set_global_box();
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void set_lamda_box();
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void set_local_box();
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void reset_box();
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void pbc();
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void remap(double *, int &);
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void remap(double *);
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void remap_near(double *, double *);
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void unmap(double *, int);
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void unmap(double *, int, double *);
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void minimum_image(double &, double &, double &);
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void minimum_image(double *);
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void set_lattice(int, char **);
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void add_region(int, char **);
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void delete_region(int, char **);
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int find_region(char *);
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void set_boundary(int, char **);
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void print_box(const char *);
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void lamda2x(int);
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void x2lamda(int);
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void lamda2x(double *, double *);
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void x2lamda(double *, double *);
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void bbox(double *, double *, double *, double *);
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void box_corners();
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};
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}
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#endif
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