406 lines
11 KiB
C++
406 lines
11 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "math.h"
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#include "stdlib.h"
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#include "string.h"
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#include "region_cylinder.h"
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#include "domain.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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#define BIG 1.0e20
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#define MIN(A,B) ((A) < (B)) ? (A) : (B)
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#define MAX(A,B) ((A) > (B)) ? (A) : (B)
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/* ---------------------------------------------------------------------- */
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RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
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Region(lmp, narg, arg)
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{
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options(narg-8,&arg[8]);
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if (strcmp(arg[2],"x") && strcmp(arg[2],"y") && strcmp(arg[2],"z"))
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error->all("Illegal region cylinder command");
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axis = arg[2][0];
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if (axis == 'x') {
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c1 = yscale*atof(arg[3]);
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c2 = zscale*atof(arg[4]);
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radius = yscale*atof(arg[5]);
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} else if (axis == 'y') {
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c1 = xscale*atof(arg[3]);
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c2 = zscale*atof(arg[4]);
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radius = xscale*atof(arg[5]);
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} else if (axis == 'z') {
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c1 = xscale*atof(arg[3]);
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c2 = yscale*atof(arg[4]);
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radius = xscale*atof(arg[5]);
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}
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if (strcmp(arg[6],"INF") == 0 || strcmp(arg[6],"EDGE") == 0) {
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if (domain->box_exist == 0)
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error->all("Cannot use region INF or EDGE when box does not exist");
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if (axis == 'x') {
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if (strcmp(arg[6],"INF") == 0) lo = -BIG;
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else if (domain->triclinic == 0) lo = domain->boxlo[0];
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else lo = domain->boxlo_bound[0];
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}
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if (axis == 'y') {
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if (strcmp(arg[6],"INF") == 0) lo = -BIG;
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else if (domain->triclinic == 0) lo = domain->boxlo[1];
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else lo = domain->boxlo_bound[1];
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}
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if (axis == 'z') {
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if (strcmp(arg[6],"INF") == 0) lo = -BIG;
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else if (domain->triclinic == 0) lo = domain->boxlo[2];
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else lo = domain->boxlo_bound[2];
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}
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} else {
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if (axis == 'x') lo = xscale*atof(arg[6]);
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if (axis == 'y') lo = yscale*atof(arg[6]);
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if (axis == 'z') lo = zscale*atof(arg[6]);
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}
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if (strcmp(arg[7],"INF") == 0 || strcmp(arg[6],"EDGE") == 0) {
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if (domain->box_exist == 0)
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error->all("Cannot use region INF or EDGE when box does not exist");
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if (axis == 'x') {
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if (strcmp(arg[7],"INF") == 0) hi = BIG;
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else if (domain->triclinic == 0) hi = domain->boxhi[0];
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else hi = domain->boxhi_bound[0];
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}
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if (axis == 'y') {
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if (strcmp(arg[7],"INF") == 0) hi = BIG;
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else if (domain->triclinic == 0) hi = domain->boxhi[1];
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else hi = domain->boxhi_bound[1];
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}
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if (axis == 'z') {
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if (strcmp(arg[7],"INF") == 0) hi = BIG;
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else if (domain->triclinic == 0) hi = domain->boxhi[2];
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else hi = domain->boxhi_bound[2];
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}
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} else {
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if (axis == 'x') hi = xscale*atof(arg[7]);
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if (axis == 'y') hi = yscale*atof(arg[7]);
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if (axis == 'z') hi = zscale*atof(arg[7]);
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}
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// error check
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if (radius <= 0.0) error->all("Illegal region cylinder command");
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// extent of cylinder
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if (interior) {
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bboxflag = 1;
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if (axis == 'x') {
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extent_xlo = lo;
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extent_xhi = hi;
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extent_ylo = c1 - radius;
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extent_yhi = c1 + radius;
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extent_zlo = c2 - radius;
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extent_zhi = c2 + radius;
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}
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if (axis == 'y') {
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extent_xlo = c1 - radius;
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extent_xhi = c1 + radius;
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extent_ylo = lo;
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extent_yhi = hi;
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extent_zlo = c2 - radius;
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extent_zhi = c2 + radius;
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}
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if (axis == 'z') {
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extent_xlo = c1 - radius;
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extent_xhi = c1 + radius;
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extent_ylo = c2 - radius;
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extent_yhi = c2 + radius;
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extent_zlo = lo;
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extent_zhi = hi;
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}
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} else bboxflag = 0;
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// particle could be contact cylinder surface and 2 ends
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cmax = 3;
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contact = new Contact[cmax];
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}
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/* ---------------------------------------------------------------------- */
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RegCylinder::~RegCylinder()
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{
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delete [] contact;
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}
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/* ----------------------------------------------------------------------
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inside = 1 if x,y,z is inside or on surface
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inside = 0 if x,y,z is outside and not on surface
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------------------------------------------------------------------------- */
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int RegCylinder::inside(double x, double y, double z)
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{
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double del1,del2,dist;
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int inside;
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if (axis == 'x') {
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del1 = y - c1;
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del2 = z - c2;
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dist = sqrt(del1*del1 + del2*del2);
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if (dist <= radius && x >= lo && x <= hi) inside = 1;
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else inside = 0;
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} else if (axis == 'y') {
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del1 = x - c1;
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del2 = z - c2;
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dist = sqrt(del1*del1 + del2*del2);
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if (dist <= radius && y >= lo && y <= hi) inside = 1;
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else inside = 0;
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} else {
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del1 = x - c1;
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del2 = y - c2;
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dist = sqrt(del1*del1 + del2*del2);
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if (dist <= radius && z >= lo && z <= hi) inside = 1;
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else inside = 0;
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}
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return inside;
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}
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/* ----------------------------------------------------------------------
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contact if 0 <= x < cutoff from one or more inner surfaces of cylinder
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can be one contact for each of 3 cylinder surfaces
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no contact if outside (possible if called from union/intersect)
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delxyz = vector from nearest point on cylinder to x
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special case: no contact with curved surf if x is on center axis
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------------------------------------------------------------------------- */
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int RegCylinder::surface_interior(double *x, double cutoff)
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{
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double del1,del2,r,delta;
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int n = 0;
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if (axis == 'x') {
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del1 = x[1] - c1;
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del2 = x[2] - c2;
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r = sqrt(del1*del1 + del2*del2);
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// x is exterior to cylinder
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if (r > radius || x[0] < lo || x[0] > hi) return 0;
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// x is interior to cylinder or on its surface
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delta = radius - r;
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if (delta < cutoff && r > 0.0) {
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contact[n].r = delta;
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contact[n].delx = 0.0;
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contact[n].dely = del1*(1.0-radius/r);
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contact[n].delz = del2*(1.0-radius/r);
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n++;
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}
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delta = x[0] - lo;
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if (delta < cutoff) {
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contact[n].r = delta;
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contact[n].delx = delta;
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contact[n].dely = contact[n].delz = 0.0;
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n++;
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}
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delta = hi - x[0];
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if (delta < cutoff) {
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contact[n].r = delta;
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contact[n].delx = -delta;
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contact[n].dely = contact[n].delz = 0.0;
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n++;
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}
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} else if (axis == 'y') {
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del1 = x[0] - c1;
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del2 = x[2] - c2;
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r = sqrt(del1*del1 + del2*del2);
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// y is exterior to cylinder
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if (r > radius || x[1] < lo || x[1] > hi) return 0;
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// y is interior to cylinder or on its surface
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delta = radius - r;
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if (delta < cutoff && r > 0.0) {
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contact[n].r = delta;
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contact[n].delx = del1*(1.0-radius/r);
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contact[n].dely = 0.0;
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contact[n].delz = del2*(1.0-radius/r);
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n++;
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}
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delta = x[1] - lo;
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if (delta < cutoff) {
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contact[n].r = delta;
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contact[n].dely = delta;
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contact[n].delx = contact[n].delz = 0.0;
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n++;
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}
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delta = hi - x[1];
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if (delta < cutoff) {
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contact[n].r = delta;
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contact[n].dely = -delta;
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contact[n].delx = contact[n].delz = 0.0;
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n++;
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}
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} else {
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del1 = x[0] - c1;
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del2 = x[1] - c2;
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r = sqrt(del1*del1 + del2*del2);
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// z is exterior to cylinder
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if (r > radius || x[2] < lo || x[2] > hi) return 0;
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// z is interior to cylinder or on its surface
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delta = radius - r;
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if (delta < cutoff && r > 0.0) {
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contact[n].r = delta;
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contact[n].delx = del1*(1.0-radius/r);
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contact[n].dely = del2*(1.0-radius/r);
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contact[n].delz = 0.0;
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n++;
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}
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delta = x[2] - lo;
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if (delta < cutoff) {
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contact[n].r = delta;
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contact[n].delz = delta;
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contact[n].delx = contact[n].dely = 0.0;
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n++;
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}
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delta = hi - x[2];
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if (delta < cutoff) {
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contact[n].r = delta;
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contact[n].delz = -delta;
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contact[n].delx = contact[n].dely = 0.0;
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n++;
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}
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}
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return n;
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}
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/* ----------------------------------------------------------------------
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one contact if 0 <= x < cutoff from outer surface of cylinder
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no contact if inside (possible if called from union/intersect)
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delxyz = vector from nearest point on cylinder to x
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------------------------------------------------------------------------- */
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int RegCylinder::surface_exterior(double *x, double cutoff)
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{
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double del1,del2,r;
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double xp,yp,zp;
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if (axis == 'x') {
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del1 = x[1] - c1;
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del2 = x[2] - c2;
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r = sqrt(del1*del1 + del2*del2);
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// x is far enough from cylinder that there is no contact
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// x is interior to cylinder
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if (r >= radius+cutoff || x[0] <= lo-cutoff || x[0] >= hi+cutoff) return 0;
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if (r < radius && x[0] > lo && x[0] < hi) return 0;
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// x is exterior to cylinder or on its surface
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// xp,yp,zp = point on surface of cylinder that x is closest to
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// could be edge of cylinder
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// do not add contact point if r >= cutoff
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if (r > radius) {
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yp = c1 + del1*radius/r;
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zp = c2 + del2*radius/r;
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} else {
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yp = x[1];
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zp = x[2];
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}
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if (x[0] < lo) xp = lo;
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else if (x[0] > hi) xp = hi;
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else xp = x[0];
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add_contact(0,x,xp,yp,zp);
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if (contact[0].r < cutoff) return 1;
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return 0;
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} else if (axis == 'y') {
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del1 = x[0] - c1;
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del2 = x[2] - c2;
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r = sqrt(del1*del1 + del2*del2);
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// y is far enough from cylinder that there is no contact
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// y is interior to cylinder
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if (r >= radius+cutoff || x[1] <= lo-cutoff || x[1] >= hi+cutoff) return 0;
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if (r < radius && x[1] > lo && x[1] < hi) return 0;
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// y is exterior to cylinder or on its surface
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// xp,yp,zp = point on surface of cylinder that x is closest to
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// could be edge of cylinder
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// do not add contact point if r >= cutoff
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if (r > radius) {
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xp = c1 + del1*radius/r;
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zp = c2 + del2*radius/r;
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} else {
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xp = x[0];
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zp = x[2];
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}
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if (x[1] < lo) yp = lo;
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else if (x[1] > hi) yp = hi;
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else yp = x[1];
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add_contact(0,x,xp,yp,zp);
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if (contact[0].r < cutoff) return 1;
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return 0;
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} else {
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del1 = x[0] - c1;
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del2 = x[1] - c2;
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r = sqrt(del1*del1 + del2*del2);
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// z is far enough from cylinder that there is no contact
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// z is interior to cylinder
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if (r >= radius+cutoff || x[2] <= lo-cutoff || x[2] >= hi+cutoff) return 0;
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if (r < radius && x[2] > lo && x[2] < hi) return 0;
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// z is exterior to cylinder or on its surface
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// xp,yp,zp = point on surface of cylinder that x is closest to
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// could be edge of cylinder
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// do not add contact point if r >= cutoff
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if (r > radius) {
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xp = c1 + del1*radius/r;
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yp = c2 + del2*radius/r;
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} else {
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xp = x[0];
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yp = x[1];
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}
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if (x[2] < lo) zp = lo;
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else if (x[2] > hi) zp = hi;
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else zp = x[2];
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add_contact(0,x,xp,yp,zp);
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if (contact[0].r < cutoff) return 1;
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return 0;
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}
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}
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