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region_block.cpp
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Tue, Jul 15, 09:30

region_block.cpp
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/* ----------------------------------------------------------------------
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"
#include "force.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
cmax = 6;
contact = new Contact[cmax];
}
/* ---------------------------------------------------------------------- */
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) {
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;
// 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;
}

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