Commit c25bc817 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2892 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent d72a4c91

src/region_cone.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.

------------------------------------------------------------------------- */



/* ----------------------------------------------------------------------

   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

}

src/region_cone.h

0 → 100644
+35 −0
Original line number Diff line number Diff line 
/* ----------------------------------------------------------------------

   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

src/style.h

+2 −0
Original line number Diff line number Diff line
@@ -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)

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