/* ---------------------------------------------------------------------- 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 /* ---------------------------------------------------------------------- */ 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 extent_xlo = xlo; extent_xhi = xhi; extent_ylo = ylo; extent_yhi = yhi; extent_zlo = zlo; extent_zhi = zhi; } /* ---------------------------------------------------------------------- */ int RegBlock::match(double x, double y, double z) { int inside; if (x >= xlo && x <= xhi && y >= ylo && y <= yhi && z >= zlo && z <= zhi) inside = 1; else inside = 0; return !(inside ^ interior); // 1 if same, 0 if different }