118 lines
4.5 KiB
C++
118 lines
4.5 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, 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_REGION_H
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#define LMP_REGION_H
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#include "pointers.h" // IWYU pragma: export
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namespace LAMMPS_NS {
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class Region : protected Pointers {
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public:
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char *id, *style;
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Region **reglist;
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int interior; // 1 for interior, 0 for exterior
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int scaleflag; // 1 for lattice, 0 for box
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double xscale, yscale, zscale; // scale factors for box/lattice units
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double extent_xlo, extent_xhi; // bounding box on region
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double extent_ylo, extent_yhi;
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double extent_zlo, extent_zhi;
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int bboxflag; // 1 if bounding box is computable
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int varshape; // 1 if region shape changes over time
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int dynamic; // 1 if position/orient changes over time
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int moveflag, rotateflag; // 1 if position/orientation changes
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int openflag; // 1 if any face is open
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int open_faces[6]; // flags for which faces are open
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int copymode; // 1 if copy of original class
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// contact = particle near region surface (for soft interactions)
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// touch = particle touching region surface (for granular interactions)
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struct Contact {
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double r; // distance between particle & surf, r > 0.0
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double delx, dely, delz; // vector from surface pt to particle
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double radius; // curvature of region at contact point
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int iwall; // unique id of wall for storing shear history
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int varflag; // 1 if wall can be variable-controlled
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};
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Contact *contact; // list of contacts
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int cmax; // max # of contacts possible with region
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int tmax; // max # of touching contacts possible
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// motion attributes of region
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// public so can be accessed by other classes
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double dx, dy, dz, theta; // current displacement and orientation
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double v[3]; // translational velocity
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double rpoint[3]; // current origin of rotation axis
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double omega[3]; // angular velocity
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double rprev; // speed of time-dependent radius, if applicable
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double xcenter[3]; // translated/rotated center of cylinder/sphere (only used if varshape)
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double prev[5]; // stores displacement (X3), angle and if
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// necessary, region variable size (e.g. radius)
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// at previous time step
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int vel_timestep; // store timestep at which set_velocity was called
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// prevents multiple fix/wall/gran/region calls
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int nregion; // For union and intersect
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int size_restart;
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Region(class LAMMPS *, int, char **);
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~Region() override;
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virtual void init();
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int dynamic_check();
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// called by other classes to check point versus region
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void prematch();
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int match(double, double, double);
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int surface(double, double, double, double);
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virtual void set_velocity();
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void velocity_contact(double *, double *, int);
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virtual void write_restart(FILE *);
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virtual int restart(char *, int &);
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virtual void length_restart_string(int &);
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virtual void reset_vel();
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// implemented by each region, not called by other classes
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virtual int inside(double, double, double) = 0;
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virtual int surface_interior(double *, double) = 0;
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virtual int surface_exterior(double *, double) = 0;
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virtual void shape_update() {}
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virtual void pretransform();
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virtual void set_velocity_shape() {}
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virtual void velocity_contact_shape(double *, double *) {}
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protected:
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void add_contact(int, double *, double, double, double);
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void options(int, char **);
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void point_on_line_segment(double *, double *, double *, double *);
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void forward_transform(double &, double &, double &);
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double point[3], runit[3];
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private:
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char *xstr, *ystr, *zstr, *tstr;
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int xvar, yvar, zvar, tvar;
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double axis[3];
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void inverse_transform(double &, double &, double &);
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void rotate(double &, double &, double &, double);
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};
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} // namespace LAMMPS_NS
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#endif
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