104 lines
3.6 KiB
C++
104 lines
3.6 KiB
C++
/* ----------------------------------------------------------------------
|
|
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
|
|
}
|