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/* ----------------------------------------------------------------------
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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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/* ----------------------------------------------------------------------
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Contributing author: Pim Schravendijk
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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_cone.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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/* ---------------------------------------------------------------------- */
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RegCone::RegCone(LAMMPS *lmp, int narg, char **arg) :
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Region(lmp, narg, arg)
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{
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options(narg-9,&arg[9]);
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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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} 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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} 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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}
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radiuslo = xscale*atof(arg[5]);
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radiushi = xscale*atof(arg[6]);
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if (strcmp(arg[7],"INF") == 0 || strcmp(arg[7],"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) 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[7],"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[7],"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[7]);
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if (axis == 'y') lo = yscale*atof(arg[7]);
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if (axis == 'z') lo = zscale*atof(arg[7]);
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}
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if (strcmp(arg[8],"INF") == 0 || strcmp(arg[7],"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[8],"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[8],"INF") == 0) hi = BIG;
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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[8],"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[8]);
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if (axis == 'y') hi = yscale*atof(arg[8]);
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if (axis == 'z') hi = zscale*atof(arg[8]);
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}
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// error check
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if (radiuslo < 0.0) error->all("Illegal radius in region cone command");
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if (radiushi < 0.0) error->all("Illegal radius in region cone command");
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if (hi == lo) error->all("Illegal cone length in region cone command");
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// extent of cone
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double largestradius;
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if (radiuslo > radiushi) largestradius = radiuslo;
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else largestradius = radiushi;
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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 - largestradius;
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extent_yhi = c1 + largestradius;
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extent_zlo = c2 - largestradius;
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extent_zhi = c2 + largestradius;
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}
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if (axis == 'y') {
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extent_xlo = c1 - largestradius;
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extent_xhi = c1 + largestradius;
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extent_ylo = lo;
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extent_yhi = hi;
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extent_zlo = c2 - largestradius;
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extent_zhi = c2 + largestradius;
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}
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if (axis == 'z') {
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extent_xlo = c1 - largestradius;
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extent_xhi = c1 + largestradius;
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extent_ylo = c2 - largestradius;
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extent_yhi = c2 + largestradius;
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extent_zlo = lo;
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extent_zhi = hi;
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}
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}
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/* ---------------------------------------------------------------------- */
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int RegCone::match(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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double currentradius;
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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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currentradius = radiuslo + (x-lo)*(radiushi-radiuslo)/(hi-lo);
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if (dist <= currentradius && x >= lo && x <= hi) inside = 1;
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else inside = 0;
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}
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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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currentradius = radiuslo + (y-lo)*(radiushi-radiuslo)/(hi-lo);
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if (dist <= currentradius && y >= lo && y <= hi) inside = 1;
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else inside = 0;
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}
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if (axis == 'z') {
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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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currentradius = radiuslo + (z-lo)*(radiushi-radiuslo)/(hi-lo);
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if (dist <= currentradius && z >= lo && z <= hi) inside = 1;
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else inside = 0;
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}
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return !(inside ^ interior); // 1 if same, 0 if different
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}
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@ -0,0 +1,35 @@
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/* ----------------------------------------------------------------------
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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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#ifndef REGION_CONE_H
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#define REGION_CONE_H
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#include "region.h"
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namespace LAMMPS_NS {
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class RegCone : public Region {
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public:
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RegCone(class LAMMPS *, int, char **);
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int match(double, double, double);
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private:
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char axis;
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double c1,c2;
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double radiuslo,radiushi;
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double lo,hi;
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};
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}
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#endif
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@ -343,6 +343,7 @@ PairStyle(yukawa,PairYukawa)
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#ifdef RegionInclude
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#include "region_block.h"
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#include "region_cone.h"
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#include "region_cylinder.h"
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#include "region_intersect.h"
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#include "region_prism.h"
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#ifdef RegionClass
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RegionStyle(block,RegBlock)
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RegionStyle(cone,RegCone)
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RegionStyle(cylinder,RegCylinder)
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RegionStyle(intersect,RegIntersect)
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RegionStyle(prism,RegPrism)
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