git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2892 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-06-23 17:14:26 +00:00
parent d72a4c91d9
commit c25bc8174d
3 changed files with 210 additions and 0 deletions

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src/region_cone.cpp Normal file
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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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Pim Schravendijk
------------------------------------------------------------------------- */
#include "math.h"
#include "stdlib.h"
#include "string.h"
#include "region_cone.h"
#include "domain.h"
#include "error.h"
using namespace LAMMPS_NS;
#define BIG 1.0e20
/* ---------------------------------------------------------------------- */
RegCone::RegCone(LAMMPS *lmp, int narg, char **arg) :
Region(lmp, narg, arg)
{
options(narg-9,&arg[9]);
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]);
} else if (axis == 'y') {
c1 = xscale*atof(arg[3]);
c2 = zscale*atof(arg[4]);
} else if (axis == 'z') {
c1 = xscale*atof(arg[3]);
c2 = yscale*atof(arg[4]);
}
radiuslo = xscale*atof(arg[5]);
radiushi = xscale*atof(arg[6]);
if (strcmp(arg[7],"INF") == 0 || strcmp(arg[7],"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) 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*atof(arg[7]);
if (axis == 'y') lo = yscale*atof(arg[7]);
if (axis == 'z') lo = zscale*atof(arg[7]);
}
if (strcmp(arg[8],"INF") == 0 || strcmp(arg[7],"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[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*atof(arg[8]);
if (axis == 'y') hi = yscale*atof(arg[8]);
if (axis == 'z') hi = zscale*atof(arg[8]);
}
// error check
if (radiuslo < 0.0) error->all("Illegal radius in region cone command");
if (radiushi < 0.0) error->all("Illegal radius in region cone command");
if (hi == lo) error->all("Illegal cone length in region cone command");
// extent of cone
double largestradius;
if (radiuslo > radiushi) largestradius = radiuslo;
else largestradius = radiushi;
if (axis == 'x') {
extent_xlo = lo;
extent_xhi = hi;
extent_ylo = c1 - largestradius;
extent_yhi = c1 + largestradius;
extent_zlo = c2 - largestradius;
extent_zhi = c2 + largestradius;
}
if (axis == 'y') {
extent_xlo = c1 - largestradius;
extent_xhi = c1 + largestradius;
extent_ylo = lo;
extent_yhi = hi;
extent_zlo = c2 - largestradius;
extent_zhi = c2 + largestradius;
}
if (axis == 'z') {
extent_xlo = c1 - largestradius;
extent_xhi = c1 + largestradius;
extent_ylo = c2 - largestradius;
extent_yhi = c2 + largestradius;
extent_zlo = lo;
extent_zhi = hi;
}
}
/* ---------------------------------------------------------------------- */
int RegCone::match(double x, double y, double z)
{
double del1,del2,dist;
int inside;
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) inside = 1;
else inside = 0;
}
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) inside = 1;
else inside = 0;
}
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) inside = 1;
else inside = 0;
}
return !(inside ^ interior); // 1 if same, 0 if different
}

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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.
------------------------------------------------------------------------- */
#ifndef REGION_CONE_H
#define REGION_CONE_H
#include "region.h"
namespace LAMMPS_NS {
class RegCone : public Region {
public:
RegCone(class LAMMPS *, int, char **);
int match(double, double, double);
private:
char axis;
double c1,c2;
double radiuslo,radiushi;
double lo,hi;
};
}
#endif

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@ -343,6 +343,7 @@ PairStyle(yukawa,PairYukawa)
#ifdef RegionInclude
#include "region_block.h"
#include "region_cone.h"
#include "region_cylinder.h"
#include "region_intersect.h"
#include "region_prism.h"
@ -352,6 +353,7 @@ PairStyle(yukawa,PairYukawa)
#ifdef RegionClass
RegionStyle(block,RegBlock)
RegionStyle(cone,RegCone)
RegionStyle(cylinder,RegCylinder)
RegionStyle(intersect,RegIntersect)
RegionStyle(prism,RegPrism)