/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories LAMMPS development team: developers@lammps.org 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. ------------------------------------------------------------------------- */ #include "region_sphere.h" #include "error.h" #include "input.h" #include "update.h" #include "variable.h" #include using namespace LAMMPS_NS; enum { CONSTANT, VARIABLE }; /* ---------------------------------------------------------------------- */ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr), rstr(nullptr) { options(narg - 6, &arg[6]); if (utils::strmatch(arg[2], "^v_")) { xstr = utils::strdup(arg[2] + 2); xc = 0.0; xstyle = VARIABLE; varshape = 1; } else { xc = xscale * utils::numeric(FLERR, arg[2], false, lmp); xstyle = CONSTANT; } if (utils::strmatch(arg[3], "^v_")) { ystr = utils::strdup(arg[3] + 2); yc = 0.0; ystyle = VARIABLE; varshape = 1; } else { yc = yscale * utils::numeric(FLERR, arg[3], false, lmp); ystyle = CONSTANT; } if (utils::strmatch(arg[4], "^v_")) { zstr = utils::strdup(arg[4] + 2); zc = 0.0; zstyle = VARIABLE; varshape = 1; } else { zc = zscale * utils::numeric(FLERR, arg[4], false, lmp); zstyle = CONSTANT; } if (utils::strmatch(arg[5], "^v_")) { rstr = utils::strdup(arg[5] + 2); radius = 0.0; rstyle = VARIABLE; varshape = 1; } else { radius = xscale * utils::numeric(FLERR, arg[5], false, lmp); rstyle = CONSTANT; } if (varshape) { variable_check(); RegSphere::shape_update(); } // error check if (radius < 0.0) error->all(FLERR, "Illegal region sphere radius: {}", radius); // extent of sphere // for variable radius, uses initial radius and origin for variable center if (interior) { bboxflag = 1; extent_xlo = xc - radius; extent_xhi = xc + radius; extent_ylo = yc - radius; extent_yhi = yc + radius; extent_zlo = zc - radius; extent_zhi = zc + radius; } else bboxflag = 0; cmax = 1; contact = new Contact[cmax]; tmax = 1; } /* ---------------------------------------------------------------------- */ RegSphere::~RegSphere() { delete[] xstr; delete[] ystr; delete[] zstr; delete[] rstr; delete[] contact; } /* ---------------------------------------------------------------------- */ void RegSphere::init() { Region::init(); if (varshape) variable_check(); } /* ---------------------------------------------------------------------- inside = 1 if x,y,z is inside or on surface inside = 0 if x,y,z is outside and not on surface ------------------------------------------------------------------------- */ int RegSphere::inside(double x, double y, double z) { double delx = x - xc; double dely = y - yc; double delz = z - zc; double r = sqrt(delx * delx + dely * dely + delz * delz); if (r <= radius) return 1; return 0; } /* ---------------------------------------------------------------------- one contact if 0 <= x < cutoff from inner surface of sphere no contact if outside (possible if called from union/intersect) delxyz = vector from nearest point on sphere to x special case: no contact if x is at center of sphere ------------------------------------------------------------------------- */ int RegSphere::surface_interior(double *x, double cutoff) { double delx = x[0] - xc; double dely = x[1] - yc; double delz = x[2] - zc; double r = sqrt(delx * delx + dely * dely + delz * delz); if (r > radius || r == 0.0) return 0; double delta = radius - r; if (delta < cutoff) { contact[0].r = delta; contact[0].delx = delx * (1.0 - radius / r); contact[0].dely = dely * (1.0 - radius / r); contact[0].delz = delz * (1.0 - radius / r); contact[0].radius = -radius; contact[0].iwall = 0; contact[0].varflag = 1; return 1; } return 0; } /* ---------------------------------------------------------------------- one contact if 0 <= x < cutoff from outer surface of sphere no contact if inside (possible if called from union/intersect) delxyz = vector from nearest point on sphere to x ------------------------------------------------------------------------- */ int RegSphere::surface_exterior(double *x, double cutoff) { double delx = x[0] - xc; double dely = x[1] - yc; double delz = x[2] - zc; double r = sqrt(delx * delx + dely * dely + delz * delz); if (r < radius) return 0; double delta = r - radius; if (delta < cutoff) { contact[0].r = delta; contact[0].delx = delx * (1.0 - radius / r); contact[0].dely = dely * (1.0 - radius / r); contact[0].delz = delz * (1.0 - radius / r); contact[0].radius = radius; contact[0].iwall = 0; contact[0].varflag = 1; return 1; } return 0; } /* ---------------------------------------------------------------------- change region shape via variable evaluation ------------------------------------------------------------------------- */ void RegSphere::shape_update() { if (xstyle == VARIABLE) xc = xscale * input->variable->compute_equal(xvar); if (ystyle == VARIABLE) yc = yscale * input->variable->compute_equal(yvar); if (zstyle == VARIABLE) zc = zscale * input->variable->compute_equal(zvar); if (rstyle == VARIABLE) { radius = xscale * input->variable->compute_equal(rvar); if (radius < 0.0) error->one(FLERR, "Variable evaluation in region gave bad value"); } } /* ---------------------------------------------------------------------- error check on existence of variable ------------------------------------------------------------------------- */ void RegSphere::variable_check() { if (xstyle == VARIABLE) { xvar = input->variable->find(xstr); if (xvar < 0) error->all(FLERR, "Variable {} for region sphere does not exist", xstr); if (!input->variable->equalstyle(xvar)) error->all(FLERR, "Variable {} for region sphere is invalid style", xstr); } if (ystyle == VARIABLE) { yvar = input->variable->find(ystr); if (yvar < 0) error->all(FLERR, "Variable {} for region sphere does not exist", ystr); if (!input->variable->equalstyle(yvar)) error->all(FLERR, "Variable {} for region sphere is invalid style", ystr); } if (zstyle == VARIABLE) { zvar = input->variable->find(zstr); if (zvar < 0) error->all(FLERR, "Variable {} for region sphere does not exist", zstr); if (!input->variable->equalstyle(zvar)) error->all(FLERR, "Variable {} for region sphere is invalid style", zstr); } if (rstyle == VARIABLE) { rvar = input->variable->find(rstr); if (rvar < 0) error->all(FLERR, "Variable {} for region sphere does not exist", rstr); if (!input->variable->equalstyle(rvar)) error->all(FLERR, "Variable {} for region sphere is invalid style", rstr); } } /* ---------------------------------------------------------------------- Set values needed to calculate velocity due to shape changes. These values do not depend on the contact, so this function is called once per timestep by fix/wall/gran/region. ------------------------------------------------------------------------- */ void RegSphere::set_velocity_shape() { xcenter[0] = xc; xcenter[1] = yc; xcenter[2] = zc; forward_transform(xcenter[0], xcenter[1], xcenter[2]); if (update->ntimestep > 0) rprev = prev[4]; else rprev = radius; prev[4] = radius; } /* ---------------------------------------------------------------------- add velocity due to shape change to wall velocity ------------------------------------------------------------------------- */ void RegSphere::velocity_contact_shape(double *vwall, double *xc) { double delx, dely, delz; // Displacement of contact point in x,y,z delx = (xc[0] - xcenter[0]) * (1 - rprev / radius); dely = (xc[1] - xcenter[1]) * (1 - rprev / radius); delz = (xc[2] - xcenter[2]) * (1 - rprev / radius); vwall[0] += delx / update->dt; vwall[1] += dely / update->dt; vwall[2] += delz / update->dt; }