/* ---------------------------------------------------------------------- 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_plane.h" #include "error.h" #include "input.h" #include "update.h" #include "variable.h" #include using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ RegPlane::RegPlane(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr), nstyle(NONE), nxstr(nullptr), nystr(nullptr), nzstr(nullptr) { xvar = yvar = zvar = 0.0; nxvar = nyvar = nzvar = 0.0; options(narg - 8, &arg[8]); if (utils::strmatch(arg[2], "^v_")) { xstr = utils::strdup(arg[2] + 2); xp = 0.0; xstyle = VARIABLE; varshape = 1; } else { xp = xscale * utils::numeric(FLERR, arg[2], false, lmp); xstyle = CONSTANT; } if (utils::strmatch(arg[3], "^v_")) { ystr = utils::strdup(arg[3] + 2); yp = 0.0; ystyle = VARIABLE; varshape = 1; } else { yp = yscale * utils::numeric(FLERR, arg[3], false, lmp); ystyle = CONSTANT; } if (utils::strmatch(arg[4], "^v_")) { zstr = utils::strdup(arg[4] + 2); zp = 0.0; zstyle = VARIABLE; varshape = 1; } else { zp = zscale * utils::numeric(FLERR, arg[4], false, lmp); zstyle = CONSTANT; } int nxstyle = (utils::strmatch(arg[5], "^v_")) ? 1 : 0; int nystyle = (utils::strmatch(arg[6], "^v_")) ? 1 : 0; int nzstyle = (utils::strmatch(arg[7], "^v_")) ? 1 : 0; if (!nxstyle && !nystyle && !nzstyle) nstyle = CONSTANT; if (nxstyle && nystyle && nzstyle) nstyle = VARIABLE; if (nstyle == CONSTANT) { normal[0] = xscale * utils::numeric(FLERR, arg[5], false, lmp); normal[1] = yscale * utils::numeric(FLERR, arg[6], false, lmp); normal[2] = zscale * utils::numeric(FLERR, arg[7], false, lmp); } else if (nstyle == VARIABLE) { normal[0] = 0.0; normal[1] = 0.0; normal[2] = 0.0; nxstr = utils::strdup(arg[5] + 2); nystr = utils::strdup(arg[6] + 2); nzstr = utils::strdup(arg[7] + 2); varshape = 1; } else { error->all( FLERR, "The components of the normal vector should be either all variables or all constants"); } if (varshape) { variable_check(); RegPlane::shape_update(); } // enforce unit normal double rsq = normal[0] * normal[0] + normal[1] * normal[1] + normal[2] * normal[2]; if (rsq == 0.0) error->all(FLERR, "Illegal region plane normal vector: {} {} {}", normal[0], normal[1], normal[2]); normal[0] /= sqrt(rsq); normal[1] /= sqrt(rsq); normal[2] /= sqrt(rsq); // plane has no bounding box bboxflag = 0; cmax = 1; contact = new Contact[cmax]; tmax = 1; } /* ---------------------------------------------------------------------- */ RegPlane::~RegPlane() { delete[] xstr; delete[] ystr; delete[] zstr; delete[] nxstr; delete[] nystr; delete[] nzstr; delete[] contact; } /* ---------------------------------------------------------------------- */ void RegPlane::init() { Region::init(); if (varshape) variable_check(); } /* ---------------------------------------------------------------------- inside = 1 if x,y,z is on normal side of plane or on plane inside = 0 if x,y,z is on non-normal side of plane and not on plane x,y,z is inside if (x-xp) dot normal >= 0 ------------------------------------------------------------------------- */ int RegPlane::inside(double x, double y, double z) { double dot = (x - xp) * normal[0] + (y - yp) * normal[1] + (z - zp) * normal[2]; if (dot >= 0.0) return 1; return 0; } /* ---------------------------------------------------------------------- one contact if 0 <= x < cutoff from normal side of plane no contact if on other side (possible if called from union/intersect) delxyz = vector from nearest projected point on plane to x ------------------------------------------------------------------------- */ int RegPlane::surface_interior(double *x, double cutoff) { double dot = (x[0] - xp) * normal[0] + (x[1] - yp) * normal[1] + (x[2] - zp) * normal[2]; if (dot < cutoff && dot >= 0.0) { contact[0].r = dot; contact[0].delx = dot * normal[0]; contact[0].dely = dot * normal[1]; contact[0].delz = dot * normal[2]; contact[0].radius = 0; contact[0].iwall = 0; return 1; } return 0; } /* ---------------------------------------------------------------------- one contact if 0 <= x < cutoff from non-normal side of plane no contact if on other side (possible if called from union/intersect) delxyz = vector from nearest projected point on plane to x ------------------------------------------------------------------------- */ int RegPlane::surface_exterior(double *x, double cutoff) { double dot = (x[0] - xp) * normal[0] + (x[1] - yp) * normal[1] + (x[2] - zp) * normal[2]; dot = -dot; if (dot < cutoff && dot >= 0.0) { contact[0].r = dot; contact[0].delx = -dot * normal[0]; contact[0].dely = -dot * normal[1]; contact[0].delz = -dot * normal[2]; contact[0].radius = 0; contact[0].iwall = 0; return 1; } return 0; } /* ---------------------------------------------------------------------- change region shape via variable evaluation ------------------------------------------------------------------------- */ void RegPlane::shape_update() { if (xstyle == VARIABLE) xp = xscale * input->variable->compute_equal(xvar); if (ystyle == VARIABLE) yp = yscale * input->variable->compute_equal(yvar); if (zstyle == VARIABLE) zp = zscale * input->variable->compute_equal(zvar); if (nstyle == VARIABLE) { normal[0] = xscale * input->variable->compute_equal(nxvar); normal[1] = yscale * input->variable->compute_equal(nyvar); normal[2] = zscale * input->variable->compute_equal(nzvar); // enforce unit normal double rsq = normal[0] * normal[0] + normal[1] * normal[1] + normal[2] * normal[2]; if (rsq == 0.0) error->all(FLERR, "Illegal region plane normal vector: {} {} {}", normal[0], normal[1], normal[2]); normal[0] /= sqrt(rsq); normal[1] /= sqrt(rsq); normal[2] /= sqrt(rsq); } } /* ---------------------------------------------------------------------- error check on existence of variable ------------------------------------------------------------------------- */ void RegPlane::variable_check() { if (xstyle == VARIABLE) { xvar = input->variable->find(xstr); if (xvar < 0) error->all(FLERR, "Variable {} for region plane does not exist", xstr); if (!input->variable->equalstyle(xvar)) error->all(FLERR, "Variable {} for region plane is invalid style", xstr); } if (ystyle == VARIABLE) { yvar = input->variable->find(ystr); if (yvar < 0) error->all(FLERR, "Variable {} for region plane does not exist", ystr); if (!input->variable->equalstyle(yvar)) error->all(FLERR, "Variable {} for region plane is invalid style", ystr); } if (zstyle == VARIABLE) { zvar = input->variable->find(zstr); if (zvar < 0) error->all(FLERR, "Variable {} for region plane does not exist", zstr); if (!input->variable->equalstyle(zvar)) error->all(FLERR, "Variable {} for region plane is invalid style", zstr); } if (nstyle == VARIABLE) { nxvar = input->variable->find(nxstr); if (nxvar < 0) error->all(FLERR, "Variable {} for region plane does not exist", nxstr); if (!input->variable->equalstyle(nxvar)) error->all(FLERR, "Variable {} for region plane is invalid style", nxstr); nyvar = input->variable->find(nystr); if (nyvar < 0) error->all(FLERR, "Variable {} for region plane does not exist", nystr); if (!input->variable->equalstyle(nyvar)) error->all(FLERR, "Variable {} for region plane is invalid style", nystr); nzvar = input->variable->find(nzstr); if (nzvar < 0) error->all(FLERR, "Variable {} for region plane does not exist", nzstr); if (!input->variable->equalstyle(nzvar)) error->all(FLERR, "Variable {} for region plane is invalid style", nzstr); } }