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lammps/src/region.h
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region.h
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/* -*- c++ -*- ----------------------------------------------------------
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_REGION_H
#define LMP_REGION_H
#include "pointers.h"
#include "accelerator_kokkos.h"
namespace LAMMPS_NS {
class Region : protected Pointers {
public:
char *id,*style;
int interior; // 1 for interior, 0 for exterior
int scaleflag; // 1 for lattice, 0 for box
double xscale,yscale,zscale; // scale factors for box/lattice units
double extent_xlo,extent_xhi; // bounding box on region
double extent_ylo,extent_yhi;
double extent_zlo,extent_zhi;
int bboxflag; // 1 if bounding box is computable
int varshape; // 1 if region shape changes over time
int dynamic; // 1 if position/orient changes over time
int copymode; // 1 if copy of original class
// contact = particle near region surface
struct Contact {
double r; // distance between particle & surf, r > 0.0
double delx,dely,delz; // vector from surface pt to particle
};
Contact *contact; // list of contacts
int cmax; // max # of contacts possible with region
Region(class LAMMPS *, int, char **);
virtual ~Region();
virtual void init();
int dynamic_check();
// called by other classes to check point versus region
void prematch();
int match(double, double, double);
int surface(double, double, double, double);
// implemented by each region, not called by other classes
virtual int inside(double, double, double) = 0;
virtual int surface_interior(double *, double) = 0;
virtual int surface_exterior(double *, double) = 0;
virtual void shape_update() {}
virtual void pretransform();
// Kokkos function, implemented by each Kokkos region
virtual void match_all_kokkos(int, DAT::t_int_1d);
protected:
void add_contact(int, double *, double, double, double);
void options(int, char **);
int moveflag,rotateflag; // 1 if position/orientation changes
double point[3],axis[3],runit[3];
char *xstr,*ystr,*zstr,*tstr;
int xvar,yvar,zvar,tvar;
double dx,dy,dz,theta;
void forward_transform(double &, double &, double &);
void inverse_transform(double &, double &, double &);
void rotate(double &, double &, double &, double);
};
}
#endif
/* ERROR/WARNING messages:
E: Variable name for region does not exist
Self-explanatory.
E: Variable for region is invalid style
Only equal-style variables can be used.
E: Variable for region is not equal style
Self-explanatory.
E: Can only use Kokkos supported regions with Kokkos package
Self-explanatory.
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: Region union or intersect cannot be dynamic
The sub-regions can be dynamic, but not the combined region.
E: Region cannot have 0 length rotation vector
Self-explanatory.
*/
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