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lammps/src/region_cylinder.cpp
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region_cylinder.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 "math.h"
#include "stdlib.h"
#include "string.h"
#include "region_cylinder.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)
/* ---------------------------------------------------------------------- */
RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
Region(lmp, narg, arg)
{
options(narg-8,&arg[8]);
if (strcmp(arg[2],"x") && strcmp(arg[2],"y") && strcmp(arg[2],"z"))
error->all("Illegal region cylinder command");
axis = arg[2][0];
if (axis == 'x') {
c1 = yscale*atof(arg[3]);
c2 = zscale*atof(arg[4]);
radius = yscale*atof(arg[5]);
} else if (axis == 'y') {
c1 = xscale*atof(arg[3]);
c2 = zscale*atof(arg[4]);
radius = xscale*atof(arg[5]);
} else if (axis == 'z') {
c1 = xscale*atof(arg[3]);
c2 = yscale*atof(arg[4]);
radius = xscale*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 (axis == 'x') {
if (strcmp(arg[6],"INF") == 0) lo = -BIG;
else if (domain->triclinic == 0) lo = domain->boxlo[0];
else lo = domain->boxlo_bound[0];
}
if (axis == 'y') {
if (strcmp(arg[6],"INF") == 0) lo = -BIG;
else if (domain->triclinic == 0) lo = domain->boxlo[1];
else lo = domain->boxlo_bound[1];
}
if (axis == 'z') {
if (strcmp(arg[6],"INF") == 0) lo = -BIG;
else if (domain->triclinic == 0) lo = domain->boxlo[2];
else lo = domain->boxlo_bound[2];
}
} else {
if (axis == 'x') lo = xscale*atof(arg[6]);
if (axis == 'y') lo = yscale*atof(arg[6]);
if (axis == 'z') lo = zscale*atof(arg[6]);
}
if (strcmp(arg[7],"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 (axis == 'x') {
if (strcmp(arg[7],"INF") == 0) hi = BIG;
else if (domain->triclinic == 0) hi = domain->boxhi[0];
else hi = domain->boxhi_bound[0];
}
if (axis == 'y') {
if (strcmp(arg[7],"INF") == 0) hi = BIG;
else if (domain->triclinic == 0) hi = domain->boxhi[1];
else hi = domain->boxhi_bound[1];
}
if (axis == 'z') {
if (strcmp(arg[7],"INF") == 0) hi = BIG;
else if (domain->triclinic == 0) hi = domain->boxhi[2];
else hi = domain->boxhi_bound[2];
}
} else {
if (axis == 'x') hi = xscale*atof(arg[7]);
if (axis == 'y') hi = yscale*atof(arg[7]);
if (axis == 'z') hi = zscale*atof(arg[7]);
}
// error check
if (radius <= 0.0) error->all("Illegal region cylinder command");
// extent of cylinder
if (interior) {
bboxflag = 1;
if (axis == 'x') {
extent_xlo = lo;
extent_xhi = hi;
extent_ylo = c1 - radius;
extent_yhi = c1 + radius;
extent_zlo = c2 - radius;
extent_zhi = c2 + radius;
}
if (axis == 'y') {
extent_xlo = c1 - radius;
extent_xhi = c1 + radius;
extent_ylo = lo;
extent_yhi = hi;
extent_zlo = c2 - radius;
extent_zhi = c2 + radius;
}
if (axis == 'z') {
extent_xlo = c1 - radius;
extent_xhi = c1 + radius;
extent_ylo = c2 - radius;
extent_yhi = c2 + radius;
extent_zlo = lo;
extent_zhi = hi;
}
} else bboxflag = 0;
// particle could be contact cylinder surface and 2 ends
cmax = 3;
contact = new Contact[cmax];
}
/* ---------------------------------------------------------------------- */
RegCylinder::~RegCylinder()
{
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 RegCylinder::inside(double x, double y, double z)
{
double del1,del2,dist;
int inside;
if (axis == 'x') {
del1 = y - c1;
del2 = z - c2;
dist = sqrt(del1*del1 + del2*del2);
if (dist <= radius && x >= lo && x <= hi) inside = 1;
else inside = 0;
} else if (axis == 'y') {
del1 = x - c1;
del2 = z - c2;
dist = sqrt(del1*del1 + del2*del2);
if (dist <= radius && y >= lo && y <= hi) inside = 1;
else inside = 0;
} else {
del1 = x - c1;
del2 = y - c2;
dist = sqrt(del1*del1 + del2*del2);
if (dist <= radius && z >= lo && z <= hi) inside = 1;
else inside = 0;
}
return inside;
}
/* ----------------------------------------------------------------------
contact if 0 <= x < cutoff from one or more inner surfaces of cylinder
can be one contact for each of 3 cylinder surfaces
no contact if outside (possible if called from union/intersect)
delxyz = vector from nearest point on cylinder to x
special case: no contact with curved surf if x is on center axis
------------------------------------------------------------------------- */
int RegCylinder::surface_interior(double *x, double cutoff)
{
double del1,del2,r,delta;
int n = 0;
if (axis == 'x') {
del1 = x[1] - c1;
del2 = x[2] - c2;
r = sqrt(del1*del1 + del2*del2);
// x is exterior to cylinder
if (r > radius || x[0] < lo || x[0] > hi) return 0;
// x is interior to cylinder or on its surface
delta = radius - r;
if (delta < cutoff && r > 0.0) {
contact[n].r = delta;
contact[n].delx = 0.0;
contact[n].dely = del1*(1.0-radius/r);
contact[n].delz = del2*(1.0-radius/r);
n++;
}
delta = x[0] - lo;
if (delta < cutoff) {
contact[n].r = delta;
contact[n].delx = delta;
contact[n].dely = contact[n].delz = 0.0;
n++;
}
delta = hi - x[0];
if (delta < cutoff) {
contact[n].r = delta;
contact[n].delx = -delta;
contact[n].dely = contact[n].delz = 0.0;
n++;
}
} else if (axis == 'y') {
del1 = x[0] - c1;
del2 = x[2] - c2;
r = sqrt(del1*del1 + del2*del2);
// x is exterior to cylinder
if (r > radius || x[1] < lo || x[1] > hi) return 0;
// x is interior to cylinder or on its surface
delta = radius - r;
if (delta < cutoff && r > 0.0) {
contact[n].r = delta;
contact[n].delx = del1*(1.0-radius/r);
contact[n].dely = 0.0;
contact[n].delz = del2*(1.0-radius/r);
n++;
}
delta = x[1] - lo;
if (delta < cutoff) {
contact[n].r = delta;
contact[n].dely = delta;
contact[n].delx = contact[n].delz = 0.0;
n++;
}
delta = hi - x[1];
if (delta < cutoff) {
contact[n].r = delta;
contact[n].dely = -delta;
contact[n].delx = contact[n].delz = 0.0;
n++;
}
} else {
del1 = x[0] - c1;
del2 = x[1] - c2;
r = sqrt(del1*del1 + del2*del2);
// x is exterior to cylinder
if (r > radius || x[2] < lo || x[2] > hi) return 0;
// x is interior to cylinder or on its surface
delta = radius - r;
if (delta < cutoff && r > 0.0) {
contact[n].r = delta;
contact[n].delx = del1*(1.0-radius/r);
contact[n].dely = del2*(1.0-radius/r);
contact[n].delz = 0.0;
n++;
}
delta = x[2] - lo;
if (delta < cutoff) {
contact[n].r = delta;
contact[n].delz = delta;
contact[n].delx = contact[n].dely = 0.0;
n++;
}
delta = hi - 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 cylinder
no contact if inside (possible if called from union/intersect)
delxyz = vector from nearest point on cylinder to x
------------------------------------------------------------------------- */
int RegCylinder::surface_exterior(double *x, double cutoff)
{
double del1,del2,r,delta;
double xp,yp,zp;
if (axis == 'x') {
del1 = x[1] - c1;
del2 = x[2] - c2;
r = sqrt(del1*del1 + del2*del2);
// x is far enough from cylinder that there is no contact
// x is interior to cylinder
if (r >= radius+cutoff || x[0] <= lo-cutoff || x[0] >= hi+cutoff) return 0;
if (r < radius && x[0] > lo && x[0] < hi) return 0;
// x is exterior to cylinder or on its surface
// xp,yp,zp = point on surface of cylinder that x is closest to
// could be edge of cylinder
// do not add contact point if r >= cutoff
if (r > radius) {
yp = c1 + del1*radius/r;
zp = c2 + del2*radius/r;
} else {
yp = x[1];
zp = x[2];
}
if (x[0] < lo) xp = lo;
else if (x[0] > hi) xp = hi;
else xp = x[0];
add_contact(0,x,xp,yp,zp);
if (contact[0].r < cutoff) return 1;
return 0;
} else if (axis == 'y') {
del1 = x[0] - c1;
del2 = x[2] - c2;
r = sqrt(del1*del1 + del2*del2);
// x is far enough from cylinder that there is no contact
// x is interior to cylinder
if (r >= radius+cutoff || x[1] <= lo-cutoff || x[1] >= hi+cutoff) return 0;
if (r < radius && x[1] > lo && x[1] < hi) return 0;
// x is exterior to cylinder or on its surface
// xp,yp,zp = point on surface of cylinder that x is closest to
// could be edge of cylinder
// do not add contact point if r >= cutoff
if (r > radius) {
xp = c1 + del1*radius/r;
zp = c2 + del2*radius/r;
} else {
xp = x[0];
zp = x[2];
}
if (x[1] < lo) yp = lo;
else if (x[1] > hi) yp = hi;
else yp = x[1];
add_contact(0,x,xp,yp,zp);
if (contact[0].r < cutoff) return 1;
return 0;
} else {
del1 = x[0] - c1;
del2 = x[1] - c2;
r = sqrt(del1*del1 + del2*del2);
// x is far enough from cylinder that there is no contact
// x is interior to cylinder
if (r >= radius+cutoff || x[2] <= lo-cutoff || x[2] >= hi+cutoff) return 0;
if (r < radius && x[2] > lo && x[2] < hi) return 0;
// x is exterior to cylinder or on its surface
// xp,yp,zp = point on surface of cylinder that x is closest to
// could be edge of cylinder
// do not add contact point if r >= cutoff
if (r > radius) {
xp = c1 + del1*radius/r;
yp = c2 + del2*radius/r;
} else {
xp = x[0];
yp = x[1];
}
if (x[2] < lo) zp = lo;
else if (x[2] > hi) zp = hi;
else zp = x[2];
add_contact(0,x,xp,yp,zp);
if (contact[0].r < cutoff) return 1;
return 0;
}
}
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