/* ---------------------------------------------------------------------- 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 "stdlib.h" #include "string.h" #include "region_block.h" #include "domain.h" #include "error.h" using namespace LAMMPS_NS; #define BIG 1.0e20 #define MIN(A,B) ((A) < (B)) ? (A) : (B) #define MAX(A,B) ((A) > (B)) ? (A) : (B) /* ---------------------------------------------------------------------- */ RegBlock::RegBlock(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) { options(narg-8,&arg[8]); if (strcmp(arg[2],"INF") == 0 || strcmp(arg[2],"EDGE") == 0) { if (domain->box_exist == 0) error->all("Cannot use region INF or EDGE when box does not exist"); if (strcmp(arg[2],"INF") == 0) xlo = -BIG; else if (domain->triclinic == 0) xlo = domain->boxlo[0]; else xlo = domain->boxlo_bound[0]; } else xlo = xscale*atof(arg[2]); if (strcmp(arg[3],"INF") == 0 || strcmp(arg[3],"EDGE") == 0) { if (domain->box_exist == 0) error->all("Cannot use region INF or EDGE when box does not exist"); if (strcmp(arg[3],"INF") == 0) xhi = BIG; else if (domain->triclinic == 0) xhi = domain->boxhi[0]; else xhi = domain->boxhi_bound[0]; } else xhi = xscale*atof(arg[3]); if (strcmp(arg[4],"INF") == 0 || strcmp(arg[4],"EDGE") == 0) { if (domain->box_exist == 0) error->all("Cannot use region INF or EDGE when box does not exist"); if (strcmp(arg[4],"INF") == 0) ylo = -BIG; else if (domain->triclinic == 0) ylo = domain->boxlo[1]; else ylo = domain->boxlo_bound[1]; } else ylo = yscale*atof(arg[4]); if (strcmp(arg[5],"INF") == 0 || strcmp(arg[5],"EDGE") == 0) { if (domain->box_exist == 0) error->all("Cannot use region INF or EDGE when box does not exist"); if (strcmp(arg[5],"INF") == 0) yhi = BIG; else if (domain->triclinic == 0) yhi = domain->boxhi[1]; else yhi = domain->boxhi_bound[1]; } else yhi = yscale*atof(arg[5]); if (strcmp(arg[6],"INF") == 0 || strcmp(arg[6],"EDGE") == 0) { if (domain->box_exist == 0) error->all("Cannot use region INF or EDGE when box does not exist"); if (strcmp(arg[6],"INF") == 0) zlo = -BIG; else if (domain->triclinic == 0) zlo = domain->boxlo[2]; else zlo = domain->boxlo_bound[2]; } else zlo = zscale*atof(arg[6]); if (strcmp(arg[7],"INF") == 0 || strcmp(arg[7],"EDGE") == 0) { if (domain->box_exist == 0) error->all("Cannot use region INF or EDGE when box does not exist"); if (strcmp(arg[7],"INF") == 0) zhi = BIG; else if (domain->triclinic == 0) zhi = domain->boxhi[2]; else zhi = domain->boxhi_bound[2]; } else zhi = zscale*atof(arg[7]); // error check if (xlo > xhi || ylo > yhi || zlo > zhi) error->all("Illegal region block command"); // extent of block if (interior) { bboxflag = 1; extent_xlo = xlo; extent_xhi = xhi; extent_ylo = ylo; extent_yhi = yhi; extent_zlo = zlo; extent_zhi = zhi; } else bboxflag = 0; // particle could be close to all 6 planes cmax = 6; contact = new Contact[cmax]; } /* ---------------------------------------------------------------------- */ RegBlock::~RegBlock() { delete [] contact; } /* ---------------------------------------------------------------------- inside = 1 if x,y,z is inside or on surface inside = 0 if x,y,z is outside and not on surface ------------------------------------------------------------------------- */ int RegBlock::inside(double x, double y, double z) { if (x >= xlo && x <= xhi && y >= ylo && y <= yhi && z >= zlo && z <= zhi) return 1; return 0; } /* ---------------------------------------------------------------------- contact if 0 <= x < cutoff from one or more inner surfaces of block can be one contact for each of 6 faces no contact if outside (possible if called from union/intersect) delxyz = vector from nearest point on block to x ------------------------------------------------------------------------- */ int RegBlock::surface_interior(double *x, double cutoff) { double delta; // x is exterior to block if (x[0] < xlo || x[0] > xhi || x[1] < ylo || x[1] > zhi || x[2] < ylo || x[2] > zhi) return 0; // x is interior to block or on its surface int n = 0; delta = x[0] - xlo; if (delta < cutoff) { contact[n].r = delta; contact[n].delx = delta; contact[n].dely = contact[n].delz = 0.0; n++; } delta = xhi - x[0]; if (delta < cutoff) { contact[n].r = delta; contact[n].delx = -delta; contact[n].dely = contact[n].delz = 0.0; n++; } delta = x[1] - ylo; if (delta < cutoff) { contact[n].r = delta; contact[n].dely = delta; contact[n].delx = contact[n].delz = 0.0; n++; } delta = yhi - x[1]; if (delta < cutoff) { contact[n].r = delta; contact[n].dely = -delta; contact[n].delx = contact[n].delz = 0.0; n++; } delta = x[2] - zlo; if (delta < cutoff) { contact[n].r = delta; contact[n].delz = delta; contact[n].delx = contact[n].dely = 0.0; n++; } delta = zhi - x[2]; if (delta < cutoff) { contact[n].r = delta; contact[n].delz = -delta; contact[n].delx = contact[n].dely = 0.0; n++; } return n; } /* ---------------------------------------------------------------------- one contact if 0 <= x < cutoff from outer surface of block no contact if inside (possible if called from union/intersect) delxyz = vector from nearest point on block to x ------------------------------------------------------------------------- */ int RegBlock::surface_exterior(double *x, double cutoff) { double xp,yp,zp; double delta; // x is far enough from block that there is no contact // x is interior to block if (x[0] <= xlo-cutoff || x[0] >= xhi+cutoff || x[1] <= ylo-cutoff || x[1] >= yhi+cutoff || x[2] <= zlo-cutoff || x[2] >= zhi+cutoff) return 0; if (x[0] > xlo && x[0] < xhi && x[1] > ylo && x[1] < yhi && x[2] > zlo && x[2] < zhi) return 0; // x is exterior to block or on its surface // xp,yp,zp = point on surface of block that x is closest to // could be edge or corner pt of block // do not add contact point if r >= cutoff if (x[0] < xlo) xp = xlo; else if (x[0] > xhi) xp = xhi; else xp = x[0]; if (x[1] < ylo) yp = ylo; else if (x[1] > yhi) yp = yhi; else yp = x[1]; if (x[2] < zlo) zp = zlo; else if (x[2] > zhi) zp = zhi; else zp = x[2]; add_contact(0,x,xp,yp,zp); if (contact[0].r < cutoff) return 1; return 0; }