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container.hh
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// Voro++, a 3D cell-based Voronoi library
//
// Author : Chris H. Rycroft (LBL / UC Berkeley)
// Email : chr@alum.mit.edu
// Date : August 30th 2011
/** \file container.hh
* \brief Header file for the container_base and related classes. */
#ifndef VOROPP_CONTAINER_HH
#define VOROPP_CONTAINER_HH
#include <cstdio>
#include <vector>
#include "config.hh"
#include "common.hh"
#include "v_base.hh"
#include "cell.hh"
#include "c_loops.hh"
#include "v_compute.hh"
#include "rad_option.hh"
namespace voro {
/** \brief Pure virtual class from which wall objects are derived.
*
* This is a pure virtual class for a generic wall object. A wall object
* can be specified by deriving a new class from this and specifying the
* functions.*/
class wall {
public:
virtual ~wall() {}
/** A pure virtual function for testing whether a point is
* inside the wall object. */
virtual bool point_inside(double x,double y,double z) = 0;
/** A pure virtual function for cutting a cell without
* neighbor-tracking with a wall. */
virtual bool cut_cell(voronoicell &c,double x,double y,double z) = 0;
/** A pure virtual function for cutting a cell with
* neighbor-tracking enabled with a wall. */
virtual bool cut_cell(voronoicell_neighbor &c,double x,double y,double z) = 0;
};
/** \brief A class for storing a list of pointers to walls.
*
* This class stores a list of pointers to wall classes. It contains several
* simple routines that make use of the wall classes (such as telling whether a
* given position is inside all of the walls or not). It can be used by itself,
* but also forms part of container_base, for associating walls with this
* class. */
class wall_list {
public:
/** An array holding pointers to wall objects. */
wall **walls;
/** A pointer to the next free position to add a wall pointer.
*/
wall **wep;
wall_list();
~wall_list();
/** Adds a wall to the list.
* \param[in] w the wall to add. */
inline void add_wall(wall *w) {
if(wep==wel) increase_wall_memory();
*(wep++)=w;
}
/** Adds a wall to the list.
* \param[in] w a reference to the wall to add. */
inline void add_wall(wall &w) {add_wall(&w);}
void add_wall(wall_list &wl);
/** Determines whether a given position is inside all of the
* walls on the list.
* \param[in] (x,y,z) the position to test.
* \return True if it is inside, false if it is outside. */
inline bool point_inside_walls(double x,double y,double z) {
for(wall **wp=walls;wp<wep;wp++) if(!((*wp)->point_inside(x,y,z))) return false;
return true;
}
/** Cuts a Voronoi cell by all of the walls currently on
* the list.
* \param[in] c a reference to the Voronoi cell class.
* \param[in] (x,y,z) the position of the cell.
* \return True if the cell still exists, false if the cell is
* deleted. */
template<class c_class>
bool apply_walls(c_class &c,double x,double y,double z) {
for(wall **wp=walls;wp<wep;wp++) if(!((*wp)->cut_cell(c,x,y,z))) return false;
return true;
}
void deallocate();
protected:
void increase_wall_memory();
/** A pointer to the limit of the walls array, used to
* determine when array is full. */
wall **wel;
/** The current amount of memory allocated for walls. */
int current_wall_size;
};
/** \brief Class for representing a particle system in a three-dimensional
* rectangular box.
*
* This class represents a system of particles in a three-dimensional
* rectangular box. Any combination of non-periodic and periodic coordinates
* can be used in the three coordinate directions. The class is not intended
* for direct use, but instead forms the base of the container and
* container_poly classes that add specialized routines for computing the
* regular and radical Voronoi tessellations respectively. It contains routines
* that are commonly between these two classes, such as those for drawing the
* domain, and placing particles within the internal data structure.
*
* The class is derived from the wall_list class, which encapsulates routines
* for associating walls with the container, and the voro_base class, which
* encapsulates routines about the underlying computational grid. */
class container_base : public voro_base, public wall_list {
public:
/** The minimum x coordinate of the container. */
const double ax;
/** The maximum x coordinate of the container. */
const double bx;
/** The minimum y coordinate of the container. */
const double ay;
/** The maximum y coordinate of the container. */
const double by;
/** The minimum z coordinate of the container. */
const double az;
/** The maximum z coordinate of the container. */
const double bz;
/** A boolean value that determines if the x coordinate in
* periodic or not. */
const bool xperiodic;
/** A boolean value that determines if the y coordinate in
* periodic or not. */
const bool yperiodic;
/** A boolean value that determines if the z coordinate in
* periodic or not. */
const bool zperiodic;
/** This array holds the numerical IDs of each particle in each
* computational box. */
int **id;
/** A two dimensional array holding particle positions. For the
* derived container_poly class, this also holds particle
* radii. */
double **p;
/** This array holds the number of particles within each
* computational box of the container. */
int *co;
/** This array holds the maximum amount of particle memory for
* each computational box of the container. If the number of
* particles in a particular box ever approaches this limit,
* more is allocated using the add_particle_memory() function.
*/
int *mem;
/** The amount of memory in the array structure for each
* particle. This is set to 3 when the basic class is
* initialized, so that the array holds (x,y,z) positions. If
* the container class is initialized as part of the derived
* class container_poly, then this is set to 4, to also hold
* the particle radii. */
const int ps;
container_base(double ax_,double bx_,double ay_,double by_,double az_,double bz_,
int nx_,int ny_,int nz_,bool xperiodic_,bool yperiodic_,bool zperiodic_,
int init_mem,int ps_);
~container_base();
bool point_inside(double x,double y,double z);
void region_count();
/** Initializes the Voronoi cell prior to a compute_cell
* operation for a specific particle being carried out by a
* voro_compute class. The cell is initialized to fill the
* entire container. For non-periodic coordinates, this is set
* by the position of the walls. For periodic coordinates, the
* space is equally divided in either direction from the
* particle's initial position. Plane cuts made by any walls
* that have been added are then applied to the cell.
* \param[in,out] c a reference to a voronoicell object.
* \param[in] ijk the block that the particle is within.
* \param[in] q the index of the particle within its block.
* \param[in] (ci,cj,ck) the coordinates of the block in the
* container coordinate system.
* \param[out] (i,j,k) the coordinates of the test block
* relative to the voro_compute
* coordinate system.
* \param[out] (x,y,z) the position of the particle.
* \param[out] disp a block displacement used internally by the
* compute_cell routine.
* \return False if the plane cuts applied by walls completely
* removed the cell, true otherwise. */
template<class v_cell>
inline bool initialize_voronoicell(v_cell &c,int ijk,int q,int ci,int cj,int ck,
int &i,int &j,int &k,double &x,double &y,double &z,int &disp) {
double x1,x2,y1,y2,z1,z2,*pp=p[ijk]+ps*q;
x=*(pp++);y=*(pp++);z=*pp;
if(xperiodic) {x1=-(x2=0.5*(bx-ax));i=nx;} else {x1=ax-x;x2=bx-x;i=ci;}
if(yperiodic) {y1=-(y2=0.5*(by-ay));j=ny;} else {y1=ay-y;y2=by-y;j=cj;}
if(zperiodic) {z1=-(z2=0.5*(bz-az));k=nz;} else {z1=az-z;z2=bz-z;k=ck;}
c.init(x1,x2,y1,y2,z1,z2);
if(!apply_walls(c,x,y,z)) return false;
disp=ijk-i-nx*(j+ny*k);
return true;
}
/** Initializes parameters for a find_voronoi_cell call within
* the voro_compute template.
* \param[in] (ci,cj,ck) the coordinates of the test block in
* the container coordinate system.
* \param[in] ijk the index of the test block
* \param[out] (i,j,k) the coordinates of the test block
* relative to the voro_compute
* coordinate system.
* \param[out] disp a block displacement used internally by the
* find_voronoi_cell routine. */
inline void initialize_search(int ci,int cj,int ck,int ijk,int &i,int &j,int &k,int &disp) {
i=xperiodic?nx:ci;
j=yperiodic?ny:cj;
k=zperiodic?nz:ck;
disp=ijk-i-nx*(j+ny*k);
}
/** Returns the position of a particle currently being computed
* relative to the computational block that it is within. It is
* used to select the optimal worklist entry to use.
* \param[in] (x,y,z) the position of the particle.
* \param[in] (ci,cj,ck) the block that the particle is within.
* \param[out] (fx,fy,fz) the position relative to the block.
*/
inline void frac_pos(double x,double y,double z,double ci,double cj,double ck,
double &fx,double &fy,double &fz) {
fx=x-ax-boxx*ci;
fy=y-ay-boxy*cj;
fz=z-az-boxz*ck;
}
/** Calculates the index of block in the container structure
* corresponding to given coordinates.
* \param[in] (ci,cj,ck) the coordinates of the original block
* in the current computation, relative
* to the container coordinate system.
* \param[in] (ei,ej,ek) the displacement of the current block
* from the original block.
* \param[in,out] (qx,qy,qz) the periodic displacement that
* must be added to the particles
* within the computed block.
* \param[in] disp a block displacement used internally by the
* find_voronoi_cell and compute_cell routines.
* \return The block index. */
inline int region_index(int ci,int cj,int ck,int ei,int ej,int ek,double &qx,double &qy,double &qz,int &disp) {
if(xperiodic) {if(ci+ei<nx) {ei+=nx;qx=-(bx-ax);} else if(ci+ei>=(nx<<1)) {ei-=nx;qx=bx-ax;} else qx=0;}
if(yperiodic) {if(cj+ej<ny) {ej+=ny;qy=-(by-ay);} else if(cj+ej>=(ny<<1)) {ej-=ny;qy=by-ay;} else qy=0;}
if(zperiodic) {if(ck+ek<nz) {ek+=nz;qz=-(bz-az);} else if(ck+ek>=(nz<<1)) {ek-=nz;qz=bz-az;} else qz=0;}
return disp+ei+nx*(ej+ny*ek);
}
void draw_domain_gnuplot(FILE *fp=stdout);
/** Draws an outline of the domain in Gnuplot format.
* \param[in] filename the filename to write to. */
inline void draw_domain_gnuplot(const char* filename) {
FILE *fp=safe_fopen(filename,"w");
draw_domain_gnuplot(fp);
fclose(fp);
}
void draw_domain_pov(FILE *fp=stdout);
/** Draws an outline of the domain in Gnuplot format.
* \param[in] filename the filename to write to. */
inline void draw_domain_pov(const char* filename) {
FILE *fp=safe_fopen(filename,"w");
draw_domain_pov(fp);
fclose(fp);
}
/** Sums up the total number of stored particles.
* \return The number of particles. */
inline int total_particles() {
int tp=*co;
for(int *cop=co+1;cop<co+nxyz;cop++) tp+=*cop;
return tp;
}
protected:
void add_particle_memory(int i);
inline bool put_locate_block(int &ijk,double &x,double &y,double &z);
inline bool put_remap(int &ijk,double &x,double &y,double &z);
inline bool remap(int &ai,int &aj,int &ak,int &ci,int &cj,int &ck,double &x,double &y,double &z,int &ijk);
};
/** \brief Extension of the container_base class for computing regular Voronoi
* tessellations.
*
* This class is an extension of the container_base class that has routines
* specifically for computing the regular Voronoi tessellation with no
* dependence on particle radii. */
class container : public container_base, public radius_mono {
public:
container(double ax_,double bx_,double ay_,double by_,double az_,double bz_,
int nx_,int ny_,int nz_,bool xperiodic_,bool yperiodic_,bool zperiodic_,int init_mem);
void clear();
void put(int n,double x,double y,double z);
void put(particle_order &vo,int n,double x,double y,double z);
void import(FILE *fp=stdin);
void import(particle_order &vo,FILE *fp=stdin);
/** Imports a list of particles from an open file stream into
* the container. Entries of four numbers (Particle ID, x
* position, y position, z position) are searched for. If the
* file cannot be successfully read, then the routine causes a
* fatal error.
* \param[in] filename the name of the file to open and read
* from. */
inline void import(const char* filename) {
FILE *fp=safe_fopen(filename,"r");
import(fp);
fclose(fp);
}
/** Imports a list of particles from an open file stream into
* the container. Entries of four numbers (Particle ID, x
* position, y position, z position) are searched for. In
* addition, the order in which particles are read is saved
* into an ordering class. If the file cannot be successfully
* read, then the routine causes a fatal error.
* \param[in,out] vo the ordering class to use.
* \param[in] filename the name of the file to open and read
* from. */
inline void import(particle_order &vo,const char* filename) {
FILE *fp=safe_fopen(filename,"r");
import(vo,fp);
fclose(fp);
}
void compute_all_cells();
double sum_cell_volumes();
/** Dumps particle IDs and positions to a file.
* \param[in] vl the loop class to use.
* \param[in] fp a file handle to write to. */
template<class c_loop>
void draw_particles(c_loop &vl,FILE *fp) {
double *pp;
if(vl.start()) do {
pp=p[vl.ijk]+3*vl.q;
fprintf(fp,"%d %g %g %g\n",id[vl.ijk][vl.q],*pp,pp[1],pp[2]);
} while(vl.inc());
}
/** Dumps all of the particle IDs and positions to a file.
* \param[in] fp a file handle to write to. */
inline void draw_particles(FILE *fp=stdout) {
c_loop_all vl(*this);
draw_particles(vl,fp);
}
/** Dumps all of the particle IDs and positions to a file.
* \param[in] filename the name of the file to write to. */
inline void draw_particles(const char *filename) {
FILE *fp=safe_fopen(filename,"w");
draw_particles(fp);
fclose(fp);
}
/** Dumps particle positions in POV-Ray format.
* \param[in] vl the loop class to use.
* \param[in] fp a file handle to write to. */
template<class c_loop>
void draw_particles_pov(c_loop &vl,FILE *fp) {
double *pp;
if(vl.start()) do {
pp=p[vl.ijk]+3*vl.q;
fprintf(fp,"// id %d\nsphere{<%g,%g,%g>,s}\n",
id[vl.ijk][vl.q],*pp,pp[1],pp[2]);
} while(vl.inc());
}
/** Dumps all particle positions in POV-Ray format.
* \param[in] fp a file handle to write to. */
inline void draw_particles_pov(FILE *fp=stdout) {
c_loop_all vl(*this);
draw_particles_pov(vl,fp);
}
/** Dumps all particle positions in POV-Ray format.
* \param[in] filename the name of the file to write to. */
inline void draw_particles_pov(const char *filename) {
FILE *fp=safe_fopen(filename,"w");
draw_particles_pov(fp);
fclose(fp);
}
/** Computes Voronoi cells and saves the output in gnuplot
* format.
* \param[in] vl the loop class to use.
* \param[in] fp a file handle to write to. */
template<class c_loop>
void draw_cells_gnuplot(c_loop &vl,FILE *fp) {
voronoicell c;double *pp;
if(vl.start()) do if(compute_cell(c,vl)) {
pp=p[vl.ijk]+ps*vl.q;
c.draw_gnuplot(*pp,pp[1],pp[2],fp);
} while(vl.inc());
}
/** Computes all Voronoi cells and saves the output in gnuplot
* format.
* \param[in] fp a file handle to write to. */
inline void draw_cells_gnuplot(FILE *fp=stdout) {
c_loop_all vl(*this);
draw_cells_gnuplot(vl,fp);
}
/** Computes all Voronoi cells and saves the output in gnuplot
* format.
* \param[in] filename the name of the file to write to. */
inline void draw_cells_gnuplot(const char *filename) {
FILE *fp=safe_fopen(filename,"w");
draw_cells_gnuplot(fp);
fclose(fp);
}
/** Computes Voronoi cells and saves the output in POV-Ray
* format.
* \param[in] vl the loop class to use.
* \param[in] fp a file handle to write to. */
template<class c_loop>
void draw_cells_pov(c_loop &vl,FILE *fp) {
voronoicell c;double *pp;
if(vl.start()) do if(compute_cell(c,vl)) {
fprintf(fp,"// cell %d\n",id[vl.ijk][vl.q]);
pp=p[vl.ijk]+ps*vl.q;
c.draw_pov(*pp,pp[1],pp[2],fp);
} while(vl.inc());
}
/** Computes all Voronoi cells and saves the output in POV-Ray
* format.
* \param[in] fp a file handle to write to. */
inline void draw_cells_pov(FILE *fp=stdout) {
c_loop_all vl(*this);
draw_cells_pov(vl,fp);
}
/** Computes all Voronoi cells and saves the output in POV-Ray
* format.
* \param[in] filename the name of the file to write to. */
inline void draw_cells_pov(const char *filename) {
FILE *fp=safe_fopen(filename,"w");
draw_cells_pov(fp);
fclose(fp);
}
/** Computes the Voronoi cells and saves customized information
* about them.
* \param[in] vl the loop class to use.
* \param[in] format the custom output string to use.
* \param[in] fp a file handle to write to. */
template<class c_loop>
void print_custom(c_loop &vl,const char *format,FILE *fp) {
int ijk,q;double *pp;
if(contains_neighbor(format)) {
voronoicell_neighbor c;
if(vl.start()) do if(compute_cell(c,vl)) {
ijk=vl.ijk;q=vl.q;pp=p[ijk]+ps*q;
c.output_custom(format,id[ijk][q],*pp,pp[1],pp[2],default_radius,fp);
} while(vl.inc());
} else {
voronoicell c;
if(vl.start()) do if(compute_cell(c,vl)) {
ijk=vl.ijk;q=vl.q;pp=p[ijk]+ps*q;
c.output_custom(format,id[ijk][q],*pp,pp[1],pp[2],default_radius,fp);
} while(vl.inc());
}
}
void print_custom(const char *format,FILE *fp=stdout);
void print_custom(const char *format,const char *filename);
bool find_voronoi_cell(double x,double y,double z,double &rx,double &ry,double &rz,int &pid);
/** Computes the Voronoi cell for a particle currently being
* referenced by a loop class.
* \param[out] c a Voronoi cell class in which to store the
* computed cell.
* \param[in] vl the loop class to use.
* \return True if the cell was computed. If the cell cannot be
* computed, if it is removed entirely by a wall or boundary
* condition, then the routine returns false. */
template<class v_cell,class c_loop>
inline bool compute_cell(v_cell &c,c_loop &vl) {
return vc.compute_cell(c,vl.ijk,vl.q,vl.i,vl.j,vl.k);
}
/** Computes the Voronoi cell for given particle.
* \param[out] c a Voronoi cell class in which to store the
* computed cell.
* \param[in] ijk the block that the particle is within.
* \param[in] q the index of the particle within the block.
* \return True if the cell was computed. If the cell cannot be
* computed, if it is removed entirely by a wall or boundary
* condition, then the routine returns false. */
template<class v_cell>
inline bool compute_cell(v_cell &c,int ijk,int q) {
int k=ijk/nxy,ijkt=ijk-nxy*k,j=ijkt/nx,i=ijkt-j*nx;
return vc.compute_cell(c,ijk,q,i,j,k);
}
private:
voro_compute<container> vc;
friend class voro_compute<container>;
};
/** \brief Extension of the container_base class for computing radical Voronoi
* tessellations.
*
* This class is an extension of container_base class that has routines
* specifically for computing the radical Voronoi tessellation that depends on
* the particle radii. */
class container_poly : public container_base, public radius_poly {
public:
container_poly(double ax_,double bx_,double ay_,double by_,double az_,double bz_,
int nx_,int ny_,int nz_,bool xperiodic_,bool yperiodic_,bool zperiodic_,int init_mem);
void clear();
void put(int n,double x,double y,double z,double r);
void put(particle_order &vo,int n,double x,double y,double z,double r);
void import(FILE *fp=stdin);
void import(particle_order &vo,FILE *fp=stdin);
/** Imports a list of particles from an open file stream into
* the container_poly class. Entries of five numbers (Particle
* ID, x position, y position, z position, radius) are searched
* for. If the file cannot be successfully read, then the
* routine causes a fatal error.
* \param[in] filename the name of the file to open and read
* from. */
inline void import(const char* filename) {
FILE *fp=safe_fopen(filename,"r");
import(fp);
fclose(fp);
}
/** Imports a list of particles from an open file stream into
* the container_poly class. Entries of five numbers (Particle
* ID, x position, y position, z position, radius) are searched
* for. In addition, the order in which particles are read is
* saved into an ordering class. If the file cannot be
* successfully read, then the routine causes a fatal error.
* \param[in,out] vo the ordering class to use.
* \param[in] filename the name of the file to open and read
* from. */
inline void import(particle_order &vo,const char* filename) {
FILE *fp=safe_fopen(filename,"r");
import(vo,fp);
fclose(fp);
}
void compute_all_cells();
double sum_cell_volumes();
/** Dumps particle IDs, positions and radii to a file.
* \param[in] vl the loop class to use.
* \param[in] fp a file handle to write to. */
template<class c_loop>
void draw_particles(c_loop &vl,FILE *fp) {
double *pp;
if(vl.start()) do {
pp=p[vl.ijk]+4*vl.q;
fprintf(fp,"%d %g %g %g %g\n",id[vl.ijk][vl.q],*pp,pp[1],pp[2],pp[3]);
} while(vl.inc());
}
/** Dumps all of the particle IDs, positions and radii to a
* file.
* \param[in] fp a file handle to write to. */
inline void draw_particles(FILE *fp=stdout) {
c_loop_all vl(*this);
draw_particles(vl,fp);
}
/** Dumps all of the particle IDs, positions and radii to a
* file.
* \param[in] filename the name of the file to write to. */
inline void draw_particles(const char *filename) {
FILE *fp=safe_fopen(filename,"w");
draw_particles(fp);
fclose(fp);
}
/** Dumps particle positions in POV-Ray format.
* \param[in] vl the loop class to use.
* \param[in] fp a file handle to write to. */
template<class c_loop>
void draw_particles_pov(c_loop &vl,FILE *fp) {
double *pp;
if(vl.start()) do {
pp=p[vl.ijk]+4*vl.q;
fprintf(fp,"// id %d\nsphere{<%g,%g,%g>,%g}\n",
id[vl.ijk][vl.q],*pp,pp[1],pp[2],pp[3]);
} while(vl.inc());
}
/** Dumps all the particle positions in POV-Ray format.
* \param[in] fp a file handle to write to. */
inline void draw_particles_pov(FILE *fp=stdout) {
c_loop_all vl(*this);
draw_particles_pov(vl,fp);
}
/** Dumps all the particle positions in POV-Ray format.
* \param[in] filename the name of the file to write to. */
inline void draw_particles_pov(const char *filename) {
FILE *fp=safe_fopen(filename,"w");
draw_particles_pov(fp);
fclose(fp);
}
/** Computes Voronoi cells and saves the output in gnuplot
* format.
* \param[in] vl the loop class to use.
* \param[in] fp a file handle to write to. */
template<class c_loop>
void draw_cells_gnuplot(c_loop &vl,FILE *fp) {
voronoicell c;double *pp;
if(vl.start()) do if(compute_cell(c,vl)) {
pp=p[vl.ijk]+ps*vl.q;
c.draw_gnuplot(*pp,pp[1],pp[2],fp);
} while(vl.inc());
}
/** Compute all Voronoi cells and saves the output in gnuplot
* format.
* \param[in] fp a file handle to write to. */
inline void draw_cells_gnuplot(FILE *fp=stdout) {
c_loop_all vl(*this);
draw_cells_gnuplot(vl,fp);
}
/** Compute all Voronoi cells and saves the output in gnuplot
* format.
* \param[in] filename the name of the file to write to. */
inline void draw_cells_gnuplot(const char *filename) {
FILE *fp=safe_fopen(filename,"w");
draw_cells_gnuplot(fp);
fclose(fp);
}
/** Computes Voronoi cells and saves the output in POV-Ray
* format.
* \param[in] vl the loop class to use.
* \param[in] fp a file handle to write to. */
template<class c_loop>
void draw_cells_pov(c_loop &vl,FILE *fp) {
voronoicell c;double *pp;
if(vl.start()) do if(compute_cell(c,vl)) {
fprintf(fp,"// cell %d\n",id[vl.ijk][vl.q]);
pp=p[vl.ijk]+ps*vl.q;
c.draw_pov(*pp,pp[1],pp[2],fp);
} while(vl.inc());
}
/** Computes all Voronoi cells and saves the output in POV-Ray
* format.
* \param[in] fp a file handle to write to. */
inline void draw_cells_pov(FILE *fp=stdout) {
c_loop_all vl(*this);
draw_cells_pov(vl,fp);
}
/** Computes all Voronoi cells and saves the output in POV-Ray
* format.
* \param[in] filename the name of the file to write to. */
inline void draw_cells_pov(const char *filename) {
FILE *fp=safe_fopen(filename,"w");
draw_cells_pov(fp);
fclose(fp);
}
/** Computes the Voronoi cells and saves customized information
* about them.
* \param[in] vl the loop class to use.
* \param[in] format the custom output string to use.
* \param[in] fp a file handle to write to. */
template<class c_loop>
void print_custom(c_loop &vl,const char *format,FILE *fp) {
int ijk,q;double *pp;
if(contains_neighbor(format)) {
voronoicell_neighbor c;
if(vl.start()) do if(compute_cell(c,vl)) {
ijk=vl.ijk;q=vl.q;pp=p[ijk]+ps*q;
c.output_custom(format,id[ijk][q],*pp,pp[1],pp[2],pp[3],fp);
} while(vl.inc());
} else {
voronoicell c;
if(vl.start()) do if(compute_cell(c,vl)) {
ijk=vl.ijk;q=vl.q;pp=p[ijk]+ps*q;
c.output_custom(format,id[ijk][q],*pp,pp[1],pp[2],pp[3],fp);
} while(vl.inc());
}
}
/** Computes the Voronoi cell for a particle currently being
* referenced by a loop class.
* \param[out] c a Voronoi cell class in which to store the
* computed cell.
* \param[in] vl the loop class to use.
* \return True if the cell was computed. If the cell cannot be
* computed, if it is removed entirely by a wall or boundary
* condition, then the routine returns false. */
template<class v_cell,class c_loop>
inline bool compute_cell(v_cell &c,c_loop &vl) {
return vc.compute_cell(c,vl.ijk,vl.q,vl.i,vl.j,vl.k);
}
/** Computes the Voronoi cell for given particle.
* \param[out] c a Voronoi cell class in which to store the
* computed cell.
* \param[in] ijk the block that the particle is within.
* \param[in] q the index of the particle within the block.
* \return True if the cell was computed. If the cell cannot be
* computed, if it is removed entirely by a wall or boundary
* condition, then the routine returns false. */
template<class v_cell>
inline bool compute_cell(v_cell &c,int ijk,int q) {
int k=ijk/nxy,ijkt=ijk-nxy*k,j=ijkt/nx,i=ijkt-j*nx;
return vc.compute_cell(c,ijk,q,i,j,k);
}
void print_custom(const char *format,FILE *fp=stdout);
void print_custom(const char *format,const char *filename);
bool find_voronoi_cell(double x,double y,double z,double &rx,double &ry,double &rz,int &pid);
private:
voro_compute<container_poly> vc;
friend class voro_compute<container_poly>;
};
}
#endif

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