/* ---------------------------------------------------------------------- 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. ------------------------------------------------------------------------- */ #include #include #include #include "region_sphere.h" #include "update.h" #include "input.h" #include "variable.h" #include "error.h" #include "force.h" using namespace LAMMPS_NS; enum{CONSTANT,VARIABLE}; /* ---------------------------------------------------------------------- */ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) { options(narg-6,&arg[6]); xc = xscale*force->numeric(FLERR,arg[2]); yc = yscale*force->numeric(FLERR,arg[3]); zc = zscale*force->numeric(FLERR,arg[4]); rstr = NULL; if (strstr(arg[5],"v_") == arg[5]) { int n = strlen(&arg[5][2]) + 1; rstr = new char[n]; strcpy(rstr,&arg[5][2]); radius = 0.0; rstyle = VARIABLE; varshape = 1; variable_check(); shape_update(); } else { radius = xscale*force->numeric(FLERR,arg[5]); rstyle = CONSTANT; } // error check if (radius < 0.0) error->all(FLERR,"Illegal region sphere command"); // extent of sphere // for variable radius, uses initial radius 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 [] rstr; delete [] contact; } /* ---------------------------------------------------------------------- */ void RegSphere::init() { Region::init(); if (rstr) 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() { 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() { rvar = input->variable->find(rstr); if (rvar < 0) error->all(FLERR,"Variable name for region sphere does not exist"); if (!input->variable->equalstyle(rvar)) error->all(FLERR,"Variable for region sphere is invalid style"); } /* ---------------------------------------------------------------------- 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; }