/* ---------------------------------------------------------------------- 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 "region_block.h" #include #include "force.h" #include "domain.h" #include "math_extra.h" #include "error.h" using namespace LAMMPS_NS; #define BIG 1.0e20 /* ---------------------------------------------------------------------- */ 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(FLERR,"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*force->numeric(FLERR,arg[2]); if (strcmp(arg[3],"INF") == 0 || strcmp(arg[3],"EDGE") == 0) { if (domain->box_exist == 0) error->all(FLERR,"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*force->numeric(FLERR,arg[3]); if (strcmp(arg[4],"INF") == 0 || strcmp(arg[4],"EDGE") == 0) { if (domain->box_exist == 0) error->all(FLERR,"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*force->numeric(FLERR,arg[4]); if (strcmp(arg[5],"INF") == 0 || strcmp(arg[5],"EDGE") == 0) { if (domain->box_exist == 0) error->all(FLERR,"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*force->numeric(FLERR,arg[5]); if (strcmp(arg[6],"INF") == 0 || strcmp(arg[6],"EDGE") == 0) { if (domain->box_exist == 0) error->all(FLERR,"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*force->numeric(FLERR,arg[6]); if (strcmp(arg[7],"INF") == 0 || strcmp(arg[7],"EDGE") == 0) { if (domain->box_exist == 0) error->all(FLERR,"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*force->numeric(FLERR,arg[7]); // error check if (xlo > xhi || ylo > yhi || zlo > zhi) error->all(FLERR,"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 // particle can only touch 3 planes cmax = 6; contact = new Contact[cmax]; if (interior) tmax = 3; else tmax = 1; // open face data structs face[0][0] = -1.0; face[0][1] = 0.0; face[0][2] = 0.0; face[1][0] = 1.0; face[1][1] = 0.0; face[1][2] = 0.0; face[2][0] = 0.0; face[2][1] = -1.0; face[2][2] = 0.0; face[3][0] = 0.0; face[3][1] = 1.0; face[3][2] = 0.0; face[4][0] = 0.0; face[4][1] = 0.0; face[4][2] = -1.0; face[5][0] = 0.0; face[5][1] = 0.0; face[5][2] = 1.0; // face[0] corners[0][0][0] = xlo; corners[0][0][1] = ylo; corners[0][0][2] = zlo; corners[0][1][0] = xlo; corners[0][1][1] = ylo; corners[0][1][2] = zhi; corners[0][2][0] = xlo; corners[0][2][1] = yhi; corners[0][2][2] = zhi; corners[0][3][0] = xlo; corners[0][3][1] = yhi; corners[0][3][2] = zlo; // face[1] corners[1][0][0] = xhi; corners[1][0][1] = ylo; corners[1][0][2] = zlo; corners[1][1][0] = xhi; corners[1][1][1] = ylo; corners[1][1][2] = zhi; corners[1][2][0] = xhi; corners[1][2][1] = yhi; corners[1][2][2] = zhi; corners[1][3][0] = xhi; corners[1][3][1] = yhi; corners[1][3][2] = zlo; // face[2] MathExtra::copy3(corners[0][0], corners[2][0]); MathExtra::copy3(corners[1][0], corners[2][1]); MathExtra::copy3(corners[1][1], corners[2][2]); MathExtra::copy3(corners[0][1], corners[2][3]); // face[3] MathExtra::copy3(corners[0][3], corners[3][0]); MathExtra::copy3(corners[0][2], corners[3][1]); MathExtra::copy3(corners[1][2], corners[3][2]); MathExtra::copy3(corners[1][3], corners[3][3]); // face[4] MathExtra::copy3(corners[0][0], corners[4][0]); MathExtra::copy3(corners[0][3], corners[4][1]); MathExtra::copy3(corners[1][3], corners[4][2]); MathExtra::copy3(corners[1][0], corners[4][3]); // face[5] MathExtra::copy3(corners[0][1], corners[5][0]); MathExtra::copy3(corners[1][1], corners[5][1]); MathExtra::copy3(corners[1][2], corners[5][2]); MathExtra::copy3(corners[0][2], corners[5][3]); } /* ---------------------------------------------------------------------- */ RegBlock::~RegBlock() { if (copymode) return; 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] > yhi || x[2] < zlo || x[2] > zhi) return 0; // x is interior to block or on its surface int n = 0; delta = x[0] - xlo; if (delta < cutoff && !open_faces[0]) { contact[n].r = delta; contact[n].delx = delta; contact[n].dely = contact[n].delz = 0.0; contact[n].radius = 0; contact[n].iwall = 0; n++; } delta = xhi - x[0]; if (delta < cutoff && !open_faces[1]) { contact[n].r = delta; contact[n].delx = -delta; contact[n].dely = contact[n].delz = 0.0; contact[n].radius = 0; contact[n].iwall = 1; n++; } delta = x[1] - ylo; if (delta < cutoff && !open_faces[2]) { contact[n].r = delta; contact[n].dely = delta; contact[n].delx = contact[n].delz = 0.0; contact[n].radius = 0; contact[n].iwall = 2; n++; } delta = yhi - x[1]; if (delta < cutoff && !open_faces[3]) { contact[n].r = delta; contact[n].dely = -delta; contact[n].delx = contact[n].delz = 0.0; contact[n].radius = 0; contact[n].iwall = 3; n++; } delta = x[2] - zlo; if (delta < cutoff && !open_faces[4]) { contact[n].r = delta; contact[n].delz = delta; contact[n].delx = contact[n].dely = 0.0; contact[n].radius = 0; contact[n].iwall = 4; n++; } delta = zhi - x[2]; if (delta < cutoff && !open_faces[5]) { contact[n].r = delta; contact[n].delz = -delta; contact[n].delx = contact[n].dely = 0.0; contact[n].radius = 0; contact[n].iwall = 5; 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 xc,yc,zc,dist,mindist; // 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 (!openflag) { 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]; } else { mindist = BIG; for (int i = 0; i < 6; i++){ if (open_faces[i]) continue; dist = find_closest_point(i,x,xc,yc,zc); if (dist < mindist) { xp = xc; yp = yc; zp = zc; mindist = dist; } } } add_contact(0,x,xp,yp,zp); contact[0].iwall = 0; if (contact[0].r < cutoff) return 1; return 0; } /*------------------------------------------------------------------------ return distance to closest point on surface I of block region store closest point in xc,yc,zc --------------------------------------------------------------------------*/ double RegBlock::find_closest_point(int i, double *x, double &xc, double &yc, double &zc) { double dot,d2,d2min; double xr[3],xproj[3],p[3]; xr[0] = x[0] - corners[i][0][0]; xr[1] = x[1] - corners[i][0][1]; xr[2] = x[2] - corners[i][0][2]; dot = face[i][0]*xr[0] + face[i][1]*xr[1] + face[i][2]*xr[2]; xproj[0] = xr[0] - dot*face[i][0]; xproj[1] = xr[1] - dot*face[i][1]; xproj[2] = xr[2] - dot*face[i][2]; d2min = BIG; // check if point projects inside of face if (inside_face(xproj, i)){ d2 = d2min = dot*dot; xc = xproj[0] + corners[i][0][0]; yc = xproj[1] + corners[i][0][1]; zc = xproj[2] + corners[i][0][2]; // check each edge } else { point_on_line_segment(corners[i][0],corners[i][1],x,p); d2 = (p[0]-x[0])*(p[0]-x[0]) + (p[1]-x[1])*(p[1]-x[1]) + (p[2]-x[2])*(p[2]-x[2]); if (d2 < d2min) { d2min = d2; xc = p[0]; yc = p[1]; zc = p[2]; } point_on_line_segment(corners[i][1],corners[i][2],x,p); d2 = (p[0]-x[0])*(p[0]-x[0]) + (p[1]-x[1])*(p[1]-x[1]) + (p[2]-x[2])*(p[2]-x[2]); if (d2 < d2min) { d2min = d2; xc = p[0]; yc = p[1]; zc = p[2]; } point_on_line_segment(corners[i][2],corners[i][3],x,p); d2 = (p[0]-x[0])*(p[0]-x[0]) + (p[1]-x[1])*(p[1]-x[1]) + (p[2]-x[2])*(p[2]-x[2]); if (d2 < d2min) { d2min = d2; xc = p[0]; yc = p[1]; zc = p[2]; } point_on_line_segment(corners[i][3],corners[i][0],x,p); d2 = (p[0]-x[0])*(p[0]-x[0]) + (p[1]-x[1])*(p[1]-x[1]) + (p[2]-x[2])*(p[2]-x[2]); if (d2 < d2min) { d2min = d2; xc = p[0]; yc = p[1]; zc = p[2]; } } return d2min; } /*------------------------------------------------------------------------ determine if projected point is inside given face of the block --------------------------------------------------------------------------*/ int RegBlock::inside_face(double *xproj, int iface) { if (iface < 2) { if (xproj[1] > 0 && (xproj[1] < yhi-ylo) && xproj[2] > 0 && (xproj[2] < zhi-zlo)) return 1; } else if (iface < 4) { if (xproj[0] > 0 && (xproj[0] < (xhi-xlo)) && xproj[2] > 0 && (xproj[2] < (zhi-zlo))) return 1; } else { if (xproj[0] > 0 && xproj[0] < (xhi-xlo) && xproj[1] > 0 && xproj[1] < (yhi-ylo)) return 1; } return 0; }