ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity
Files
ff5b4e971dbf42e30762ae5e771e74ae254163ce
lammps/src/region_cone.cpp
Axel Kohlmeyer 27127a46cc enable and apply clang-format
2023-04-03 21:41:09 -04:00

640 lines
20 KiB
C++
Raw Blame History

/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Pim Schravendijk
------------------------------------------------------------------------- */
#include "region_cone.h"
#include "domain.h"
#include "error.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
static constexpr double BIG = 1.0e20;
/* ---------------------------------------------------------------------- */
RegCone::RegCone(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg), lo(0.0), hi(0.0)
{
options(narg - 9, &arg[9]);
// check open face settings
if (openflag)
for (int i = 3; i < 6; i++)
if (open_faces[i]) error->all(FLERR, "Illegal region cone open face: {}", i + 1);
if (strcmp(arg[2], "x") != 0 && strcmp(arg[2], "y") != 0 && strcmp(arg[2], "z") != 0)
error->all(FLERR, "Illegal region cone axis: {}", arg[2]);
axis = arg[2][0];
if (axis == 'x') {
c1 = yscale * utils::numeric(FLERR, arg[3], false, lmp);
c2 = zscale * utils::numeric(FLERR, arg[4], false, lmp);
radiuslo = yscale * utils::numeric(FLERR, arg[5], false, lmp);
radiushi = yscale * utils::numeric(FLERR, arg[6], false, lmp);
} else if (axis == 'y') {
c1 = xscale * utils::numeric(FLERR, arg[3], false, lmp);
c2 = zscale * utils::numeric(FLERR, arg[4], false, lmp);
radiuslo = xscale * utils::numeric(FLERR, arg[5], false, lmp);
radiushi = xscale * utils::numeric(FLERR, arg[6], false, lmp);
} else if (axis == 'z') {
c1 = xscale * utils::numeric(FLERR, arg[3], false, lmp);
c2 = yscale * utils::numeric(FLERR, arg[4], false, lmp);
radiuslo = xscale * utils::numeric(FLERR, arg[5], false, lmp);
radiushi = xscale * utils::numeric(FLERR, arg[6], false, lmp);
}
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 (axis == 'x') {
if (strcmp(arg[7], "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[7], "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[7], "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 * utils::numeric(FLERR, arg[7], false, lmp);
if (axis == 'y') lo = yscale * utils::numeric(FLERR, arg[7], false, lmp);
if (axis == 'z') lo = zscale * utils::numeric(FLERR, arg[7], false, lmp);
}
if (strcmp(arg[8], "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 (axis == 'x') {
if (strcmp(arg[8], "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[8], "INF") == 0) hi = BIG;
if (domain->triclinic == 0)
hi = domain->boxhi[1];
else
hi = domain->boxhi_bound[1];
}
if (axis == 'z') {
if (strcmp(arg[8], "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 * utils::numeric(FLERR, arg[8], false, lmp);
if (axis == 'y') hi = yscale * utils::numeric(FLERR, arg[8], false, lmp);
if (axis == 'z') hi = zscale * utils::numeric(FLERR, arg[8], false, lmp);
}
// error check
if (radiuslo < 0.0) error->all(FLERR, "Illegal radius in region cone command");
if (radiushi < 0.0) error->all(FLERR, "Illegal radius in region cone command");
if (radiuslo == 0.0 && radiushi == 0.0)
error->all(FLERR, "Illegal radius in region cone command");
if (hi == lo) error->all(FLERR, "Illegal cone length in region cone command");
// extent of cone
if (radiuslo > radiushi)
maxradius = radiuslo;
else
maxradius = radiushi;
if (interior) {
bboxflag = 1;
if (axis == 'x') {
extent_xlo = lo;
extent_xhi = hi;
extent_ylo = c1 - maxradius;
extent_yhi = c1 + maxradius;
extent_zlo = c2 - maxradius;
extent_zhi = c2 + maxradius;
}
if (axis == 'y') {
extent_xlo = c1 - maxradius;
extent_xhi = c1 + maxradius;
extent_ylo = lo;
extent_yhi = hi;
extent_zlo = c2 - maxradius;
extent_zhi = c2 + maxradius;
}
if (axis == 'z') {
extent_xlo = c1 - maxradius;
extent_xhi = c1 + maxradius;
extent_ylo = c2 - maxradius;
extent_yhi = c2 + maxradius;
extent_zlo = lo;
extent_zhi = hi;
}
} else
bboxflag = 0;
// particle could be close to cone surface and 2 ends
// particle can only touch surface and 1 end
cmax = 3;
contact = new Contact[cmax];
if (interior)
tmax = 2;
else
tmax = 1;
}
/* ---------------------------------------------------------------------- */
RegCone::~RegCone()
{
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 RegCone::inside(double x, double y, double z)
{
double del1, del2, dist;
double currentradius;
if (axis == 'x') {
del1 = y - c1;
del2 = z - c2;
dist = sqrt(del1 * del1 + del2 * del2);
currentradius = radiuslo + (x - lo) * (radiushi - radiuslo) / (hi - lo);
if (dist <= currentradius && x >= lo && x <= hi)
return 1;
else
return 0;
} else if (axis == 'y') {
del1 = x - c1;
del2 = z - c2;
dist = sqrt(del1 * del1 + del2 * del2);
currentradius = radiuslo + (y - lo) * (radiushi - radiuslo) / (hi - lo);
if (dist <= currentradius && y >= lo && y <= hi)
return 1;
else
return 0;
} else if (axis == 'z') {
del1 = x - c1;
del2 = y - c2;
dist = sqrt(del1 * del1 + del2 * del2);
currentradius = radiuslo + (z - lo) * (radiushi - radiuslo) / (hi - lo);
if (dist <= currentradius && z >= lo && z <= hi)
return 1;
else
return 0;
}
return 0;
}
/* ----------------------------------------------------------------------
contact if 0 <= x < cutoff from one or more inner surfaces of cone
can be one contact for each of 3 cone surfaces
no contact if outside (possible if called from union/intersect)
delxyz = vector from nearest point on cone to x
special case: no contact with curved surf if x is on center axis
------------------------------------------------------------------------- */
int RegCone::surface_interior(double *x, double cutoff)
{
double del1, del2, r, currentradius, delx, dely, delz, dist, delta;
double surflo[3], surfhi[3], xs[3];
int n = 0;
if (axis == 'x') {
del1 = x[1] - c1;
del2 = x[2] - c2;
r = sqrt(del1 * del1 + del2 * del2);
currentradius = radiuslo + (x[0] - lo) * (radiushi - radiuslo) / (hi - lo);
// x is exterior to cone
if (r > currentradius || x[0] < lo || x[0] > hi) return 0;
// x is interior to cone or on its surface
// surflo = pt on outer circle of bottom end plane, same dir as x vs axis
// surfhi = pt on outer circle of top end plane, same dir as x vs axis
if (r > 0.0 && !open_faces[2]) {
surflo[0] = lo;
surflo[1] = c1 + del1 * radiuslo / r;
surflo[2] = c2 + del2 * radiuslo / r;
surfhi[0] = hi;
surfhi[1] = c1 + del1 * radiushi / r;
surfhi[2] = c2 + del2 * radiushi / r;
point_on_line_segment(surflo, surfhi, x, xs);
delx = x[0] - xs[0];
dely = x[1] - xs[1];
delz = x[2] - xs[2];
dist = sqrt(delx * delx + dely * dely + delz * delz);
if (dist < cutoff) {
contact[n].r = dist;
contact[n].delx = delx;
contact[n].dely = dely;
contact[n].delz = delz;
contact[n].radius = -2.0 * (radiuslo + (xs[0] - lo) * (radiushi - radiuslo) / (hi - lo));
contact[n].iwall = 2;
n++;
}
}
delta = x[0] - lo;
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 = hi - 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++;
}
} else if (axis == 'y') {
del1 = x[0] - c1;
del2 = x[2] - c2;
r = sqrt(del1 * del1 + del2 * del2);
currentradius = radiuslo + (x[1] - lo) * (radiushi - radiuslo) / (hi - lo);
// y is exterior to cone
if (r > currentradius || x[1] < lo || x[1] > hi) return 0;
// y is interior to cone or on its surface
// surflo = pt on outer circle of bottom end plane, same dir as y vs axis
// surfhi = pt on outer circle of top end plane, same dir as y vs axis
if (r > 0.0 && !open_faces[2]) {
surflo[0] = c1 + del1 * radiuslo / r;
surflo[1] = lo;
surflo[2] = c2 + del2 * radiuslo / r;
surfhi[0] = c1 + del1 * radiushi / r;
surfhi[1] = hi;
surfhi[2] = c2 + del2 * radiushi / r;
point_on_line_segment(surflo, surfhi, x, xs);
delx = x[0] - xs[0];
dely = x[1] - xs[1];
delz = x[2] - xs[2];
dist = sqrt(delx * delx + dely * dely + delz * delz);
if (dist < cutoff) {
contact[n].r = dist;
contact[n].delx = delx;
contact[n].dely = dely;
contact[n].delz = delz;
contact[n].iwall = 2;
contact[n].radius = -2.0 * (radiuslo + (xs[1] - lo) * (radiushi - radiuslo) / (hi - lo));
n++;
}
}
delta = x[1] - lo;
if (delta < cutoff && !open_faces[0]) {
contact[n].r = delta;
contact[n].delz = delta;
contact[n].delx = contact[n].dely = 0.0;
contact[n].iwall = 0;
contact[n].radius = 0;
n++;
}
delta = hi - x[1];
if (delta < cutoff && !open_faces[1]) {
contact[n].r = delta;
contact[n].delz = -delta;
contact[n].delx = contact[n].dely = 0.0;
contact[n].iwall = 1;
contact[n].radius = 0;
n++;
}
} else {
del1 = x[0] - c1;
del2 = x[1] - c2;
r = sqrt(del1 * del1 + del2 * del2);
currentradius = radiuslo + (x[2] - lo) * (radiushi - radiuslo) / (hi - lo);
// z is exterior to cone
if (r > currentradius || x[2] < lo || x[2] > hi) return 0;
// z is interior to cone or on its surface
// surflo = pt on outer circle of bottom end plane, same dir as z vs axis
// surfhi = pt on outer circle of top end plane, same dir as z vs axis
if (r > 0.0 && !open_faces[2]) {
surflo[0] = c1 + del1 * radiuslo / r;
surflo[1] = c2 + del2 * radiuslo / r;
surflo[2] = lo;
surfhi[0] = c1 + del1 * radiushi / r;
surfhi[1] = c2 + del2 * radiushi / r;
surfhi[2] = hi;
point_on_line_segment(surflo, surfhi, x, xs);
delx = x[0] - xs[0];
dely = x[1] - xs[1];
delz = x[2] - xs[2];
dist = sqrt(delx * delx + dely * dely + delz * delz);
if (dist < cutoff) {
contact[n].r = dist;
contact[n].delx = delx;
contact[n].dely = dely;
contact[n].delz = delz;
contact[n].iwall = 2;
contact[n].radius = -2.0 * (radiuslo + (xs[2] - lo) * (radiushi - radiuslo) / (hi - lo));
n++;
}
}
delta = x[2] - lo;
if (delta < cutoff && !open_faces[0]) {
contact[n].r = delta;
contact[n].delz = delta;
contact[n].delx = contact[n].dely = 0.0;
contact[n].iwall = 0;
contact[n].radius = 0;
n++;
}
delta = hi - x[2];
if (delta < cutoff && !open_faces[1]) {
contact[n].r = delta;
contact[n].delz = -delta;
contact[n].delx = contact[n].dely = 0.0;
contact[n].iwall = 1;
contact[n].radius = 0;
n++;
}
}
return n;
}
/* ----------------------------------------------------------------------
one contact if 0 <= x < cutoff from outer surface of cone
no contact if inside (possible if called from union/intersect)
delxyz = vector from nearest point on cone to x
------------------------------------------------------------------------- */
int RegCone::surface_exterior(double *x, double cutoff)
{
double del1, del2, r, currentradius, distsq, distsqprev, crad;
double corner1[3], corner2[3], corner3[3], corner4[3], xp[3], nearest[3];
if (axis == 'x') {
del1 = x[1] - c1;
del2 = x[2] - c2;
r = sqrt(del1 * del1 + del2 * del2);
currentradius = radiuslo + (x[0] - lo) * (radiushi - radiuslo) / (hi - lo);
// radius of curvature, only used for granular walls
crad = 0.0;
// x is far enough from cone that there is no contact
// x is interior to cone
if (r >= maxradius + cutoff || x[0] <= lo - cutoff || x[0] >= hi + cutoff) return 0;
if (r < currentradius && x[0] > lo && x[0] < hi) return 0;
// x is exterior to cone or on its surface
// corner1234 = 4 corner pts of half trapezoid = cone surf in plane of x
// project x to 3 line segments in half trapezoid (4th is axis of cone)
// nearest = point on surface of cone that x is closest to
// could be edge of cone
// do not add contact point if r >= cutoff
corner1[0] = lo;
corner1[1] = c1 + del1 * radiuslo / r;
corner1[2] = c2 + del2 * radiuslo / r;
corner2[0] = hi;
corner2[1] = c1 + del1 * radiushi / r;
corner2[2] = c2 + del2 * radiushi / r;
corner3[0] = lo;
corner3[1] = c1;
corner3[2] = c2;
corner4[0] = hi;
corner4[1] = c1;
corner4[2] = c2;
distsq = BIG;
if (!open_faces[2]) {
point_on_line_segment(corner1, corner2, x, xp);
distsq = closest(x, xp, nearest, distsq);
crad = -2.0 * (radiuslo + (nearest[0] - lo) * (radiushi - radiuslo) / (hi - lo));
}
if (!open_faces[0]) {
point_on_line_segment(corner1, corner3, x, xp);
distsqprev = distsq;
distsq = closest(x, xp, nearest, distsq);
if (distsq < distsqprev) crad = 0.0;
}
if (!open_faces[1]) {
point_on_line_segment(corner2, corner4, x, xp);
distsqprev = distsq;
distsq = closest(x, xp, nearest, distsq);
if (distsq < distsqprev) crad = 0.0;
}
if (distsq == BIG) return 0;
add_contact(0, x, nearest[0], nearest[1], nearest[2]);
contact[0].radius = crad;
contact[0].iwall = 0;
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);
currentradius = radiuslo + (x[1] - lo) * (radiushi - radiuslo) / (hi - lo);
// radius of curvature, only used for granular walls
crad = 0.0;
// y is far enough from cone that there is no contact
// y is interior to cone
if (r >= maxradius + cutoff || x[1] <= lo - cutoff || x[1] >= hi + cutoff) return 0;
if (r < currentradius && x[1] > lo && x[1] < hi) return 0;
// y is exterior to cone or on its surface
// corner1234 = 4 corner pts of half trapezoid = cone surf in plane of y
// project x to 3 line segments in half trapezoid (4th is axis of cone)
// nearest = point on surface of cone that y is closest to
// could be edge of cone
// do not add contact point if r >= cutoff
corner1[0] = c1 + del1 * radiuslo / r;
corner1[1] = lo;
corner1[2] = c2 + del2 * radiuslo / r;
corner2[0] = c1 + del1 * radiushi / r;
corner2[1] = hi;
corner2[2] = c2 + del2 * radiushi / r;
corner3[0] = c1;
corner3[1] = lo;
corner3[2] = c2;
corner4[0] = c1;
corner4[1] = hi;
corner4[2] = c2;
distsq = BIG;
if (!open_faces[2]) {
point_on_line_segment(corner1, corner2, x, xp);
distsq = closest(x, xp, nearest, distsq);
crad = -2.0 * (radiuslo + (nearest[1] - lo) * (radiushi - radiuslo) / (hi - lo));
}
if (!open_faces[0]) {
point_on_line_segment(corner1, corner3, x, xp);
distsqprev = distsq;
distsq = closest(x, xp, nearest, distsq);
if (distsq < distsqprev) crad = 0;
}
if (!open_faces[1]) {
point_on_line_segment(corner2, corner4, x, xp);
distsqprev = distsq;
distsq = closest(x, xp, nearest, distsq);
if (distsq < distsqprev) crad = 0;
}
add_contact(0, x, nearest[0], nearest[1], nearest[2]);
contact[0].radius = crad;
contact[0].iwall = 0;
if (contact[0].r < cutoff) return 1;
return 0;
} else {
del1 = x[0] - c1;
del2 = x[1] - c2;
r = sqrt(del1 * del1 + del2 * del2);
currentradius = radiuslo + (x[2] - lo) * (radiushi - radiuslo) / (hi - lo);
// radius of curvature, only used for granular walls
crad = 0.0;
// z is far enough from cone that there is no contact
// z is interior to cone
if (r >= maxradius + cutoff || x[2] <= lo - cutoff || x[2] >= hi + cutoff) return 0;
if (r < currentradius && x[2] > lo && x[2] < hi) return 0;
// z is exterior to cone or on its surface
// corner1234 = 4 corner pts of half trapezoid = cone surf in plane of z
// project x to 3 line segments in half trapezoid (4th is axis of cone)
// nearest = point on surface of cone that z is closest to
// could be edge of cone
// do not add contact point if r >= cutoff
corner1[0] = c1 + del1 * radiuslo / r;
corner1[1] = c2 + del2 * radiuslo / r;
corner1[2] = lo;
corner2[0] = c1 + del1 * radiushi / r;
corner2[1] = c2 + del2 * radiushi / r;
corner2[2] = hi;
corner3[0] = c1;
corner3[1] = c2;
corner3[2] = lo;
corner4[0] = c1;
corner4[1] = c2;
corner4[2] = hi;
distsq = BIG;
if (!open_faces[2]) {
point_on_line_segment(corner1, corner2, x, xp);
distsq = closest(x, xp, nearest, distsq);
crad = -2.0 * (radiuslo + (nearest[2] - lo) * (radiushi - radiuslo) / (hi - lo));
}
if (!open_faces[0]) {
point_on_line_segment(corner1, corner3, x, xp);
distsqprev = distsq;
distsq = closest(x, xp, nearest, distsq);
if (distsq < distsqprev) crad = 0;
}
if (!open_faces[1]) {
point_on_line_segment(corner2, corner4, x, xp);
distsqprev = distsq;
distsq = closest(x, xp, nearest, distsq);
if (distsq < distsqprev) crad = 0;
}
add_contact(0, x, nearest[0], nearest[1], nearest[2]);
contact[0].radius = crad;
contact[0].iwall = 0;
if (contact[0].r < cutoff) return 1;
return 0;
}
}
/* ---------------------------------------------------------------------- */
double RegCone::closest(double *x, double *near, double *nearest, double dsq)
{
double delx = x[0] - near[0];
double dely = x[1] - near[1];
double delz = x[2] - near[2];
double rsq = delx * delx + dely * dely + delz * delz;
if (rsq >= dsq) return dsq;
nearest[0] = near[0];
nearest[1] = near[1];
nearest[2] = near[2];
return rsq;
}
Reference in New Issue View Git Blame Copy Permalink